Chemical Physics Concept

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•   Journal Articles
•   Journal Articles
• (LS) versus (jj) coupling in P 2p inner-shell excited states of PF3  Journal Articles
• 7-Norbornyl Cation Fact or Fiction? A QTAIM-DI-VISAB Computational Study  Journal Articles
• In situ x-ray diffraction studies of alkyl quaternary ammonium montmorillonite in a CO2 environment  Journal Articles
• K-shell shape resonances and intramolecular bond lengths. Comments on ‘‘The relationship between shape resonances and bond lengths’’  Journal Articles
• IOData: A python library for reading, writing, and converting computational chemistry file formats and generating input files  Journal Articles
• ¹²⁵I-Radiolabeling, Surface Plasmon Resonance, and Quartz Crystal Microbalance with Dissipation: Three Tools to Compare Protein Adsorption on Surfaces of Different Wettability  Journal Articles
• ¹²⁵Te NMR provides evidence of autoassociation of organo-ditellurides in solution  Journal Articles
• GBasis: A Python library for evaluating functions, functionals, and integrals expressed with Gaussian basis functions  Journal Articles
• Grid: A Python library for molecular integration, interpolation, differentiation, and more  Journal Articles
• A β-NMR study of the depth, temperature, and molecular-weight dependence of secondary dynamics in polystyrene: Entropy–enthalpy compensation and dynamic gradients near the free surface  Journal Articles
• A Combination of Chemotherapy and Oncolytic Virotherapy Sensitizes Colorectal Adenocarcinoma to Immune Checkpoint Inhibitors in a cDC1-Dependent Manner  Journal Articles
• A DFT study on the effect of surface termination in CdTe (111)/α-Al2O3 (0001) heteroepitaxy  Journal Articles
• A Facile Method of Forming Nanoscale Patterns on Poly(ethylene glycol)-Based Surfaces by Self-Assembly of Randomly Grafted Block Copolymer Brushes  Journal Articles
• A Hamilton–Jacobi type equation for computing minimum potential energy paths  Journal Articles
• A Mössbauer study of xenon compounds  Journal Articles
• A New Mean-Field Method Suitable for Strongly Correlated Electrons: Computationally Facile Antisymmetric Products of Nonorthogonal Geminals  Journal Articles
• A Novel Heterozygous Mutation c.1627G>T (p.Gly543Cys) in the SLC34A1 Gene in a Male Patient with Recurrent Nephrolithiasis and Early Onset Osteopenia: A Case Report  Journal Articles
• A Proposed New Model to Explain the Role of Low Dose Non-DNA Targeted Radiation Exposure in Chronic Fatigue and Immune Dysfunction Syndrome  Journal Articles
• A QTAIM and Electron Delocalization Computational Study oftert-Butylmethylene, Trimethylsilylmethylene, and Trimethylgermylmethylene. A New Method for Unambiguously Characterizing the Bonding between Pairs of Atoms in Reaction Intermediates  Journal Articles
• A TEM and electron energy loss spectroscopy (EELS) investigation of active and inactive silver particles for surface enhanced resonance Raman spectroscopy (SERRS)  Journal Articles
• A combined computational-experimental study on the effect of Na2O on the fluoride volatilization in molten slags  Journal Articles
• A combined solid-state NMR and quantum chemical calculation study of hydrogen bonding in two forms of α-d-glucose  Journal Articles
• A comparison of the Raman spectra of anhydrite (CaSO4) and gypsum (CaSO4).2H2O)  Journal Articles
• A computer simulation for the study of macromolecular adsorption with special applications to single-component protein adsorption  Journal Articles
• A determination of the temperature dependence of segregation for A 56 a/o Ni−Co alloy on (111) and (210) faces using AES  Journal Articles
• A double quantum 129Xe NMR experiment for probing xenon in multiply-occupied cavities of solid-state inclusion compounds  Conferences
• A full-dimensional quantum dynamical study of H2+H2 collisions: coupled-states versus close-coupling formulation.  Journal Articles
• A high performance grid-based algorithm for computing QTAIM properties  Journal Articles
• A magnetic resonance and electrochemical study of the role of polymer mobility in supporting hydrogen transport in perfluorosulfonic acid membranes  Journal Articles
• A molecular orbital theory of hydrocarbons  Journal Articles
• A molecular orbital theory of hydrocarbons  Journal Articles
• A molecular orbital theory of hydrocarbons  Journal Articles
• A new approach to study bonding anisotropy with EELS  Journal Articles
• A new route to poly(N-isopropylacrylamide) microgels supporting a polyvinylamine corona  Journal Articles
• A new t-PA releasing concept based on protein–protein displacement  Journal Articles
• A perspective on the link between the exchange(-correlation) hole and dispersion forces  Journal Articles
• A practical and efficient method to calculate AIM localization and delocalization indices at post‐HF levels of theory  Journal Articles
• A proposal for an extended dual descriptor: a possible solution when Frontier Molecular Orbital Theory fails  Journal Articles
• A quantitative experimental study of the core excited electronic states of formamide, formic acid, and formyl fluoride  Journal Articles
• A quantum informational approach for dissecting chemical reactions  Journal Articles
• A reference‐free stockholder partitioning method based on the force on electrons  Journal Articles
• A self‐consistent Hirshfeld method for the atom in the molecule based on minimization of information loss  Journal Articles
• A simple algorithm for the Kohn–Sham inversion problem applicable to general target densities  Journal Articles
• A simple assay for azide surface groups on clickable polymeric nanoparticles  Journal Articles
• A simulated annealing approach for solving zeolite crystal structures from two-dimensional NMR correlation spectra  Journal Articles
• A study of carrier generation in β-metal-free phthalocyanine  Journal Articles
• A study of carrier generation mechanism in x-metal-free phthalocyanine  Journal Articles
• A study of carrier generation mechanism in benzimidazole perylene/tetraphenyldiamine thin film structures  Journal Articles
• A symmetry problem in polymer calculations  Journal Articles
• A valence- and inner-shell electronic and photoelectron spectroscopic study of the frontier orbitals of 2,1,3-benzothiadiazole, C6H4SN2, 1,3,2,4-benzodithiadiazine, C6H4S2N2, and 1,3,5,2,4-benzotrithiadiazepine, C6H4S3N2  Journal Articles
• AB initio calculations for the 3d-exponent of phosphorus and sulphur  Journal Articles
• ACKS2: Atom-condensed Kohn-Sham DFT approximated to second order  Journal Articles
• Abnormal Social Interactions in a Drosophila Mutant of an Autism Candidate Gene: Neuroligin 3  Journal Articles
• Absence of Depressive and Anxious Behavior with Genetic Dysregulation in Adult C57Bl/6J Mice after Prenatal Exposure to Ionizing Radiation  Journal Articles
• Absolute dipole oscillator strengths for molecular and dissociative photoionization of COS (10–50 eV) and CS2 (10–40 eV)  Journal Articles
• Absolute oscillator strengths for valence-shell ionic photofragmentations of N2O and CO2 (8–75 eV)  Journal Articles
• Accurate and Efficient Prediction of Post-Hartree–Fock Polarizabilities of Condensed-Phase Systems  Journal Articles
• Accurate quantum yields by laser gain vs absorption spectroscopy: Investigation of Br/Br* channels in photofragmentation of Br2 and IBr  Journal Articles
• Acetylsalicylic acid (ASA) increases the solubility of cholesterol when incorporated in lipid membranes  Journal Articles
• Activin A and Cell-Surface GRP78 Are Novel Targetable RhoA Activators for Diabetic Kidney Disease  Journal Articles
• Acute Impacts of Ionizing Radiation Exposure on the Gastrointestinal Tract and Gut Microbiome in Mice  Journal Articles
• Addressing the Coulomb potential singularity in exchange-correlation energy integrals with one-electron and two-electron basis sets  Journal Articles
• Adiponectin—Consideration for its Role in Skeletal Muscle Health  Journal Articles
• Adsorption Science and Technology  Journal
• Adsorption and Covalent Coupling of ATP-Binding DNA Aptamers onto Cellulose  Journal Articles
• Adsorption and Photocatalytic Degradation of Anionic and Cationic Surfactants on Nitrogen‐Modified TiO2  Journal Articles
• Adsorption of Fibrinogen and Lysozyme on Silicon Grafted with Poly(2-methacryloyloxyethyl Phosphorylcholine) via Surface-Initiated Atom Transfer Radical Polymerization  Journal Articles
• Adsorption of aqueous copper chlorophyllin mixtures on model surfaces  Journal Articles
• Adsorption of atomic oxygen on GaAs(001)-(2×4) and the resulting surface structures  Journal Articles
• Adsorption of ethylene on graphite near saturation: wetting transition/capillary condensation  Journal Articles
• Adsorption of fibrinogen on glass: reversibility aspects  Journal Articles
• Adsorption of nitrogen on platinum  Journal Articles
• Adsorption of plasminogen to glass and polyurethane surfaces  Journal Articles
• Advances in Chemical Physics  Journal
• Advances in Colloid and Interface Science  Journal
• Advancing Biomarker Discovery and Therapeutic Targets in Duchenne Muscular Dystrophy: A Comprehensive Review.  Journal Articles
• Altered Extracellular Vesicle miRNA Profile in Prodromal Alzheimer’s Disease  Journal Articles
• Alternative Ornstein–Zernike models from the homogeneous electron liquid for density functional theory calculations  Journal Articles
• Alternative definition of exchange-correlation charge in density functional theory  Journal Articles
• Alternatives to the electron density for describing Coulomb systems  Journal Articles
• Aluminium catalysed oligomerisation in cement-forming silicate systems  Journal Articles
• Aminated Thermoresponsive Microgels Prepared from the Hofmann Rearrangement of Amides without Side Reactions  Journal Articles
• Ammonia Decomposition on Tungsten Surfaces  Journal Articles
• Amyloid-β_25–35peptides aggregate into cross-β sheets in unsaturated anionic lipid membranes at high peptide concentrations  Journal Articles
• An Automated Micro-Total Immunoassay System for Measuring Cancer-Associated α2,3-linked Sialyl N-Glycan-Carrying Prostate-Specific Antigen May Improve the Accuracy of Prostate Cancer Diagnosis  Journal Articles
• An Emerging Cross-Species Marker for Organismal Health: Tryptophan-Kynurenine Pathway  Journal Articles
• An X-ray Spectromicroscopy Study of Protein Adsorption to Polystyrene−Poly(ethylene oxide) Blends  Journal Articles
• An atomic charge model for graphene oxide for exploring its bioadhesive properties in explicit water  Journal Articles
• An efficient grid‐based scheme to compute QTAIM atomic properties without explicit calculation of zero‐flux surfaces  Journal Articles
• An electron-preceding perspective on the deformation of materials  Journal Articles
• An elementary derivation of the hard/soft-acid/base principle  Journal Articles
• An explicit approach to conceptual density functional theory descriptors of arbitrary order  Journal Articles
• An improved molecular dynamics algorithm to study thermodiffusion in binary hydrocarbon mixtures  Journal Articles
• An information-theoretic resolution of the ambiguity in the local hardness  Journal Articles
• An information‐theoretic approach to basis‐set fitting of electron densities and other non‐negative functions  Journal Articles
• An investigation into allegations of double scattering in the carbon K-shell electron energy loss spectrum of acetylene  Journal Articles
• Analysis of X-ray images and spectra (aXis2000): A toolkit for the analysis of X-ray spectromicroscopy data  Journal Articles
• Analysis of density functionals and their density tails in H2  Journal Articles
• Analysis of density functionals and their density tails in H2  Journal Articles
• Analysis of the conformational dependence of mass-metric tensor determinants in serial polymers with constraints  Journal Articles
• Analytical description of colloid behavior in single fractures under irreversible deposition  Journal Articles
• Anesthetics significantly increase the amount of intramembrane water in lipid membranes  Journal Articles
• Anisotropy and anharmonicity in polystyrene stable glass  Journal Articles
• Anomalous and anisotropic nanoscale diffusion of hydration water molecules in fluid lipid membranes  Journal Articles
• Apparent Failures in Interpretation of Interfacial Characterization When Formulating Emulsions Stabilized by Cellulose Nanocrystals  Journal Articles
• Application of Polymer Adsorption Models to Dynamic Surface Tension  Journal Articles
• Application of SCF perturbation theory to molecular calculations  Journal Articles
• Application of SCF perturbation theory to the study of tetrahedrally bonded valence crystals  Journal Articles
• Application of an InGaAsP diode laser to probe photodissociation dynamics: I* quantum yields from n- and i-C3F7I and CH3I by laser gain vs absorption spectroscopy  Journal Articles
• Application of octanohydroxamic acid for liquid-liquid extraction of manganese oxides and fabrication of supercapacitor electrodes  Journal Articles
• Application of second-order SCF perturbation theory to the calculation of mixed-frequency hyperpolarizabilities from time-dependent Hartree-Fock theory  Journal Articles
• Application of second-order SCF perturbation theory to the solution of time-dependent Hartree—Fock equations  Journal Articles
• Application of the electron density force to chemical reactivity  Journal Articles
• Applied Magnetic Resonance  Journal
• Approach to universal self-similar attractor for the levelling of thin liquid films  Journal Articles
• Approximate Self-Consistent Molecular Orbital Theory. I. Invariant Procedures  Journal Articles
• Approximate Self-Consistent Molecular Orbital Theory. IV. Calculations on Molecules Including the Elements Sodium through Chlorine  Journal Articles
• Ar 2p spectroscopy of free argon clusters  Journal Articles
• Arachidonic Acid Metabolism and Kidney Inflammation.  Journal Articles
• Are the Hirshfeld and Mulliken population analysis schemes consistent with chemical intuition?  Journal Articles
• Assessment of the March-Santamaria kinetic energy pair-density functional  Journal Articles
• Asymmetric Dimethylarginine in Chronic Obstructive Pulmonary Disease (ADMA in COPD)  Journal Articles
• Atomic Charges and the Electrostatic Potential Are Ill-Defined in Degenerate Ground States  Journal Articles
• Atomic structure determination for GaAs(001)-(6×6) by STM  Journal Articles
• Atomic-level 2-dimensional chemical mapping and imaging of individual dopants in a phosphor crystal  Journal Articles
• Atomically dispersed Ni-N-C electrocatalysts, studied by Ni L-edge spectro-ptychography  Journal Articles
• Atoms in molecules, an axiomatic approach. I. Maximum transferability  Journal Articles
• Auger energy shifts and core level relaxation energies in XeF2, XeF4, and XeF6  Journal Articles
• Auger-spectrum simulation techniques for surface analysis of alloys with overlapping peaks: sputtered and annealed W—Mo alloys  Journal Articles
• Automated Parametrization of AMBER Force Field Terms from Vibrational Analysis with a Focus on Functionalizing Dinuclear Zinc(II) Scaffolds  Journal Articles
• Average electronic energy is the central quantity in conceptual chemical reactivity theory  Journal Articles
• Back matter  Journal Articles
• Bacteria survival probability in bactericidal filter paper  Journal Articles
• Bacterial Capture Efficiency and Antimicrobial Activity of Phage-Functionalized Model Surfaces  Journal Articles
• Balancing the atomic waistline: Isodensity‐based scrf radii for main‐group elements and transition metals  Journal Articles
• Band alignment of monolayer CaP₃, CaAs₃, BaAs₃ and the role of p–d orbital interactions in the formation of conduction band minima  Journal Articles
• Band structure calculations for ethylene and urea  Journal Articles
• Bayesian uncertainty quantification in inverse modeling of electrochemical systems  Journal Articles
• Behavior of proteins at interfaces  Journal Articles
• Benchmark values of chemical potential and chemical hardness for atoms and atomic ions (including unstable anions) from the energies of isoelectronic series  Journal Articles
• Benchmarking Cellulose Nanocrystals Part II: New Industrially Produced Materials  Journal Articles
• Benchmarking Cellulose Nanocrystals: From the Laboratory to Industrial Production  Journal Articles
• Benchmarking pKa prediction methods for Lys115 in acetoacetate decarboxylase  Journal Articles
• Between a reactant rock and a solvent hard place – molecular corrals guide aromatic substitutions  Journal Articles
• Beyond electronegativity and local hardness: Higher-order equalization criteria for determination of a ground-state electron density  Journal Articles
• Beyond the halogen bond: general discussion  Journal Articles
• Bibliography and database of inner shell excitation spectra of gas phase atoms and molecules  Journal Articles
• Bibliography of atomic and molecular inner-shell excitation studies  Journal Articles
• Binding Energies in Atomic Negative Ions: III  Journal Articles
• Binding of solvated peptide (EPLQLKM) with a graphene sheet via simulated coarse-grained approach  Journal Articles
• Bio-inspired catechol chemistry for electrophoretic nanotechnology of oxide films  Journal Articles
• Bio-inspired super liquid-repellent membranes for membrane distillation: Mechanisms, fabrications and applications  Journal Articles
• Biomarkers of Response and Resistance to CDK4/6 Inhibitors in Breast Cancer: Hints from Liquid Biopsy and microRNA Exploration  Journal Articles
• Biomimetic modification of poly-l-lysine and electrodeposition of nanocomposite coatings for orthopaedic applications  Journal Articles
• Biomimetic strategies in colloidal-electrochemical deposition of functional materials and composites using chenodeoxycholic acid  Journal Articles
• Biomimetic strategy for electrophoretic deposition of composite ferroelectric poly(vinylidene, fluoride-co-hexafluoropropylene) – ferrimagnetic NiFe2O4 films  Journal Articles
• Biomimetically modified chitosan for electrophoretic deposition of composites  Journal Articles
• Biophysical Reviews and Letters  Journal
• Biotinylation of TiO₂ Nanoparticles and Their Conjugation with Streptavidin  Journal Articles
• Birefringence in spin-coated films containing cellulose nanocrystals  Journal Articles
• Block copolymer self-organization vs. interfacial modification in bilayered thin-film laminates  Journal Articles
• Blowing drops off a filament  Journal Articles
• Bond metallicity of materials from real space charge density distributions  Journal Articles
• Bond-angle and bond-length dependence of bound-state resonances in inner-shell excitation spectra of SF4  Conferences
• Bonding reactivity descriptor from conceptual density functional theory and its applications to elucidate bonding formation  Journal Articles
• Bone mineralization and the effects of elevated osteopontin: from symmetry-breaking foci to 3D space-filling tessellation.  Journal Articles
• Boosting the activation rate and capacitance retention of MnOx electrodes prepared using capping agents  Journal Articles
• Borate Binding to Polyol-Stabilized Latex  Journal Articles
• Brain Metastasis-Initiating Cells: Survival of the Fittest  Journal Articles
• Breathable Microgel Colloidosome: Gas-Switchable Microcapsules with O₂ and CO₂ Tunable Shell Permeability for Hierarchical Size-Selective Control Release  Journal Articles
• Brewster angle Raman scattering from transparent crystals  Journal Articles
• Building new discrete supramolecular assemblies through the interaction of iso-tellurazole N-oxides with Lewis acids and bases  Journal Articles
• Burns in the Elderly: Potential Role of Stem Cells  Journal Articles
• C₂₈ (D₂): Fullerene growth mechanism  Journal Articles
• CNDO Molecular-Orbital Theory of Molecular Spectra. I. The Virtual-Orbital Approximation to Excited States  Journal Articles
• CNDO Molecular-Orbital Theory of Molecular Spectra. III. Calculations for the Fluorosulfate Radical  Journal Articles
• CNH2+: Laboratory generation of a proposed interstellar species  Journal Articles
• COORDINATION OF DATA ON PHASE-EQUILIBRIA .1. PRINCIPLES OF THE TECHNIQUE  Journal Articles
• CORE EXCITATION IN FREE CLUSTERS: IONIZATION, RELAXATION, AND FRAGMENTATION  Conferences
• CSB Regulates Pathway Choice in Response to DNA Replication Stress Induced by Camptothecin  Journal Articles
• Calculation of Fukui Functions Without Differentiating to the Number of Electrons. 3. Local Fukui Function and Dual Descriptor  Journal Articles
• Calculation of frequency-dependent polarizabilities by means of SCF perturbation theory  Journal Articles
• Calculation of molecular geometries by SCF perturbation theory  Journal Articles
• Calculations of second-order TDHF equations for ammonia  Journal Articles
• Calculations on the photodissociation of acetone  Journal Articles
• Can one oxidize an atom by reducing the molecule that contains it?  Journal Articles
• Capillary leveling of stepped films with inhomogeneous molecular mobility  Journal Articles
• Capillary levelling as a probe of thin film polymer rheology  Journal Articles
• Capillary levelling of a cylindrical hole in a viscous film  Journal Articles
• Carbon K-shell electron energy loss spectra of 1- and 2-butenes, t r a n s-1,3-butadiene, and perfluoro-2-butene. Carbon–carbon bond lengths from continuum shape resonances  Journal Articles
• Carbon K-shell excitation of gaseous and condensed cyclic hydrocarbons: C3H6, C4H8, C5H8, C5H1, C6H1, C6H12, and C8H8  Journal Articles
• Carbon K-shell excitation of C2H2, C2H4, C2H6 and C6H6 by 2.5 keV electron impact  Journal Articles
• Carbon K-shell excitation spectra of linear and branched alkanes  Journal Articles
• Carbonic Anhydrase as a Biomarker of Global and Local Impacts: Insights from Calcifying Animals  Journal Articles
• Cardiac Progenitor Cells and Adipocyte Stem Cells from Same Patients Exhibit In Vitro Functional Differences  Journal Articles
• Cataphoretic assembly of cationic dyes and deposition of carbon nanotube and graphene films  Journal Articles
• Cathodic electrodeposition of ceramic and organoceramic materials. Fundamental aspects  Journal Articles
• Cathodic electrophoretic deposition of manganese dioxide films  Journal Articles
• Cationic polyvinylamine binding to anionic microgels yields kinetically controlled structures  Journal Articles
• Cationic surface functionalization of cellulose nanocrystals  Journal Articles
• Celebrating 43 years and 200 volumes of JESRP  Journal Articles
• Cell Adhesion on a POEGMA-Modified Topographical Surface  Journal Articles
• Chain Conformation of a New Class of PEG-Based Thermoresponsive Polymer Brushes Grafted on Silicon as Determined by Neutron Reflectometry  Journal Articles
• Chain formation in a magnetic fluid under the influence of strong external magnetic fields studied by small angle neutron scattering  Journal Articles
• Challenges and opportunities for NMR calculations: general discussion.  Journal Articles
• Challenges to Achieving Strong but Fully Degradable Adhesive Joints between Wet Cellulose Surfaces  Journal Articles
• Changes in the Morphology of Self-Assembled Polystyrene Microsphere Monolayers Produced by Annealing  Journal Articles
• Changing the magnetic properties of microstructure by directing the self-assembly of superparamagnetic nanoparticles  Journal Articles
• Channel flow cell studies on the evaluation of surface pretreatments using phosphoric acid or polymaleic acid for calcite stone protection  Journal Articles
• Chapter 1 Chemical reactivity and the shape function  Journal Articles
• Chapter 16: Linear inequalities for diagonal elements of density matrices  Journal Articles
• Characterising the phase behaviour of stearic acid and its triethanolamine soap and acid–soap by infrared spectroscopy  Journal Articles
• Characteristics of BPA removal from water by PACl-Al13 in coagulation process  Journal Articles
• Characterization of anisotropic poly(vinyl alcohol) hydrogel by small- and ultra-small-angle neutron scattering  Journal Articles
• Characterization of iminothiosulfine-type ions [HNCS2]+/− and their neutral counterparts by mass spectrometry and computational chemistry  Journal Articles
• Characterization of the Chemical Behavior of the Low Excited States through a Local Chemical Potential  Journal Articles
• Characterization of the Impact of Oncolytic Vesicular Stomatitis Virus on the Trafficking, Phenotype, and Antigen Presentation Potential of Neutrophils and Their Ability to Acquire a Non-Structural Viral Protein  Journal Articles
• Characterizing anomalous diffusion in crowded polymer solutions and gels over five decades in time with variable-lengthscale fluorescence correlation spectroscopy  Journal Articles
• Characterizing charge and crosslinker distributions in polyelectrolyte microgels  Journal Articles
• Characterizing the sensitivity of bonds to the curvature of carbon nanotubes  Journal Articles
• Charge Reversal of the Uppermost Arginine in Sliding Helix S4-I Affects Gating of Cardiac Sodium Channel.  Journal Articles
• Charge regulation enables anionic hydroxypropyl guar-borate adsorption onto anionic and cationic polystyrene latex  Journal Articles
• Charge transfer and chemical potential in 1,3-dipolar cycloadditions  Journal Articles
• Chargephilicity and chargephobicity: Two new reactivity indicators for external potential changes from density functional reactivity theory  Journal Articles
• ChemPhysChem  Journal
• Chemical Physics  Journal
• Chemical Physics Letters  Journal
• Chemical Pulsed-Force Microscopy of Single Polyethyleneimine Molecules in Aqueous Solution  Journal Articles
• Chemical Reactivity and the Shape Function  Chapters
• Chemical hardness: Temperature dependent definitions and reactivity principles  Journal Articles
• Chemical in situ modulation of doping interactions between oligoanilines and nanocarbon films  Journal Articles
• Chemical verification of variational second-order density matrix based potential energy surfaces for the N2 isoelectronic series  Journal Articles
• Chemically ordered fcc (111) Mn–(FexNi1−x) alloy ultrathin films  Journal Articles
• Chemically selective adsorption of molecular oxygen on GaAs(100)c(2×8)  Journal Articles
• Chemisorption of thiolated poly(ethylene oxide) to gold: surface chain densities measured by ellipsometry and neutron reflectometry  Journal Articles
• Chitosan-Based biogels: A potential approach to trap and bioremediate naphthalene  Journal Articles
• Cholesterol expels ibuprofen from the hydrophobic membrane core and stabilizes lamellar phases in lipid membranes containing ibuprofen  Journal Articles
• Choosing mineral flotation collectors from large nanoparticle libraries  Journal Articles
• Circumvention of Fluorophore Photobleaching in Fluorescence Fluctuation Experiments: a Beam Scanning Approach  Journal Articles
• Co-doping studies to enhance the life and electro-chemo-mechanical properties of the LiMn₂O₄cathode using multi-scale modeling and neuro-computing techniques  Journal Articles
• Co-existence of gel and fluid lipid domains in single-component phospholipid membranes  Journal Articles
• Coincidence Measurements in Dual-Color Confocal Microscopy: A Combined Single-Particle and Fluorescence Correlation Approach  Journal Articles
• Collinear collision of an atom with a homonuclear diatomic molecule  Journal Articles
• Collision-induced dissociation of laser-excited Br2[B 3Π(0+u);v′, J′]: Formation of Br*(2P1/2)+Br(2P3/2) at energies 1–5 k T below dissociation  Journal Articles
• Colloidal Complexes from Poly(vinyl amine) and Carboxymethyl Cellulose Mixtures  Journal Articles
• Colloidal Flocculation with Poly(ethylene oxide)/Polypeptide Complexes  Journal Articles
• Colloidal Stability Window for Carboxylated Cellulose Nanocrystals: Considerations for Handling, Characterization, and Formulation  Journal Articles
• Colloidal Stability of Stöber Silica in Acetone  Journal Articles
• Colloidal Stability of Stöber Silica in Acetone–Water Mixtures  Journal Articles
• Colloidal methods for the fabrication of carbon nanotube–manganese dioxide and carbon nanotube–polypyrrole composites using bile acids  Journal Articles
• Colloidal strategies for electrophoretic deposition of organic-inorganic composites for biomedical applications  Journal Articles
• Colloidal-electrochemical fabrication strategies for functional composites of linear polyethylenimine  Journal Articles
• Colloids and Surfaces A: Physicochemical and Engineering Aspects  Journal
• Colloids and Surfaces B: Biointerfaces  Journal
• Combined 7Li NMR, density functional theory and operando synchrotron X-ray powder diffraction to investigate a structural evolution of cathode material LiFeV2O7.  Journal Articles
• Combined NMR and molecular dynamics modeling study of transport properties in sulfonamide based deep eutectic lithium electrolytes: LiTFSI based binary systems  Journal Articles
• Combined Radionuclide Therapy and Immunotherapy for Treatment of Triple Negative Breast Cancer  Journal Articles
• Combining density functional theory and 23Na NMR to characterize Na2FePO4F as a potential sodium ion battery cathode  Journal Articles
• Comment on Effect of Temperature on Surfactant-Driven Water Movement in Wet “Unsaturated” Sand  Journal Articles
• Comment on ‘Enhancement of carrier mobility in MEH-PPV film prepared under presence of electric field’ by Quanmin Shi [Chem. Phys. Lett. 425 (2006) 353]  Journal Articles
• Comment on “A Database of Experimentally Derived and Estimated Octanol–Air Partition Ratios (KOA)” [J. Phys. Chem. Ref. Data 50, 043101 (2021)]  Journal Articles
• Commonalities in the Features of Cancer and Chronic Fatigue Syndrome (CFS): Evidence for Stress-Induced Phenotype Instability?  Journal Articles
• Communication: A case where the hard/soft acid/base principle holds regardless of acid/base strength  Journal Articles
• Communication: A tractable design for a thermal transistor  Journal Articles
• Communication: Hilbert-space partitioning of the molecular one-electron density matrix with orthogonal projectors  Journal Articles
• Communication: Kohn-Sham theory for excited states of Coulomb systems  Journal Articles
• Communication: Thermal rectification in liquids by manipulating the solid-liquid interface  Journal Articles
• Communication: Two types of flat-planes conditions in density functional theory  Journal Articles
• Comparing surface and bulk flow of a molecular glass former  Journal Articles
• Comparison of localization and delocalization indices obtained with Hartree–Fock and conventional correlated methods: Effect of Coulomb correlation  Journal Articles
• Comparison of localization and delocalization indices obtained with Hartree–Fock and conventional correlated methods: Effect of Coulomb correlation  Journal Articles
• Comparison of soft X-ray spectro-ptychography and scanning transmission X-ray microscopy  Journal Articles
• Comparison of transfer Hamiltonian approximation, born approximation and exact coefficients of inelastic electron tunnelling  Journal Articles
• Competitive Adsorption of High Molecular Weight Kininogen and Fibrinogen from Binary Mixtures to Glass Surface  Journal Articles
• Competitive interactions of dextran sulfate with positively charged particles and polymers  Journal Articles
• Complete description of the interactions of a quadrupolar nucleus with a radiofrequency field. Implications for data fitting  Journal Articles
• Complex Micelles from Self-Assembly of ABA Triblock Copolymers in B-Selective Solvents  Journal Articles
• Composition effect on thermophobicity of ternary mixtures: An enhanced molecular dynamics method  Journal Articles
• Comprehensive Examination of Mesophases Formed by DMPC and DHPC Mixtures  Journal Articles
• Computational Analysis of the Crystal and Cryo-EM Structures of P-Loop Channels with Drugs  Journal Articles
• Computational approaches and sigma-hole interactions: general discussion  Journal Articles
• Computing Fukui functions without differentiating with respect to electron number. I. Fundamentals  Journal Articles
• Computing Fukui functions without differentiating with respect to electron number. II. Calculation of condensed molecular Fukui functions  Journal Articles
• Computing Second-Order Functional Derivatives with Respect to the External Potential  Journal Articles
• Computing the Fukui function from ab initio quantum chemistry: approaches based on the extended Koopmans’ theorem  Journal Articles
• Computing the chemical reaction path with a ray-based fast marching technique for solving the Hamilton-Jacobi equation in a general coordinate system  Journal Articles
• Computing tunneling paths with the Hamilton–Jacobi equation and the fast marching method  Journal Articles
• Conceptual DFT analysis of the regioselectivity of 1,3-dipolar cycloadditions: nitrones as a case of study  Journal Articles
• Conceptual Density-Functional Theory for General Chemical Reactions, Including Those That Are Neither Charge- nor Frontier-Orbital-Controlled. 1. Theory and Derivation of a General-Purpose Reactivity Indicator  Journal Articles
• Conceptual Density-Functional Theory for General Chemical Reactions, Including Those That Are Neither Charge- nor Frontier-Orbital-Controlled. 2. Application to Molecules Where Frontier Molecular Orbital Theory Fails  Journal Articles
• Conceptual density functional theory: status, prospects, issues  Journal Articles
• Conditional Deletion of AP-2β in the Periocular Mesenchyme of Mice Alters Corneal Epithelial Cell Fate and Stratification  Journal Articles
• Confined self-assembly of cylinder-forming diblock copolymers: effects of confining geometries  Journal Articles
• Conformation of a tethered polymer in a leaky nanocavity  Journal Articles
• Conformation properties of buta-1,3-diene-1,4-diones (bisketenes): computational and photoelectron spectroscopic studies  Journal Articles
• Conformational change in fibrinogen desorbed from glass surface  Journal Articles
• Considerations on describing non-singlet spin states in variational second order density matrix methods  Journal Articles
• Constrained iterative Hirshfeld charges: A variational approach  Journal Articles
• Constraints for hierarchies of many electron distribution functions  Journal Articles
• Contribution to the theory of diffusion-reaction controlled Liesegang patterns  Journal Articles
• Contributions of DNA Damage to Alzheimer’s Disease  Journal Articles
• Controlling Deposition and Release of Polyol-Stabilized Latex on Boronic Acid-Derivatized Cellulose  Journal Articles
• Controlling cellular activity by manipulating silicone surface roughness  Journal Articles
• Controlling the Adsorption of Single Poly(styrenesulfonate) Sodium on NH₃⁺-Modified Gold Surfaces on a Molecular Scale  Journal Articles
• Controlling the Assembly of Nanoparticle Mixtures With Two Orthogonal Polymer Complexation Reactions  Journal Articles
• Cooperative Ordering and Kinetics of Cellulose Nanocrystal Alignment in a Magnetic Field  Journal Articles
• Cooperative strings in glassy nanoparticles  Journal Articles
• Coordinate scaling of the kinetic energy in pair density functional theory: A Legendre transform approach  Conferences
• Copper-phthalocyanine based metal–organic interfaces: The effect of fluorination, the substrate, and its symmetry  Journal Articles
• Core excitation in atomic and molecular clusters  Journal Articles
• Core-level excitation in argon clusters  Journal Articles
• Correction to Pickering Emulsion Templated Layer-by-Layer Assembly for Making Microcapsules  Journal Articles
• Correction: Cationic surface functionalization of cellulose nanocrystals  Journal Articles
• Correction: Cooperative strings in glassy nanoparticles  Journal Articles
• Correction: Scaling properties of information-theoretic quantities in density functional reactivity theory  Journal Articles
• Correlation between intramolecular bond lengths and K-shell σ-shape resonances in gas-phase molecules  Journal Articles
• Coupled Hartree-Fock calculations of molecular hyperpolarizabilities  Journal Articles
• Coupled cluster-inspired geminal wavefunctions  Journal Articles
• Covalent assembly of silica nanoparticle aggregates for oligonucleotide synthesis  Journal Articles
• Critical analysis and extension of the Hirshfeld atoms in molecules  Journal Articles
• Critical fluctuations in DOPC/DPPC-d62/cholesterol mixtures: 2H magnetic resonance and relaxation  Journal Articles
• Critical thoughts on computing atom condensed Fukui functions  Journal Articles
• Cross-Linked Hydrogels Formed through Diels–Alder Coupling of Furan- and Maleimide-Modified Poly(methyl vinyl ether-alt-maleic acid)  Journal Articles
• Cross-Linked Microcapsules Formed From Self-Deactivating Reactive Polyelectrolytes  Journal Articles
• Crust Effect on Multiscale Pattern Formations in Drying Micelle Solution Drops on Solid Substrates  Journal Articles
• Crystallization and melting of highly monodisperse poly(ethylene-oxide)  Journal Articles
• Crystallization of low molecular weight atactic polystyrene  Journal Articles
• Curcumin Can Decrease Tissue Inflammation and the Severity of HSV-2 Infection in the Female Reproductive Mucosa  Journal Articles
• Curcumin Protects Membranes through a Carpet or Insertion Model Depending on Hydration  Journal Articles
• Current Opinion in Colloid and Interface Science  Journal
• Curvature Effect on the Structure of Phospholipid Bilayers  Journal Articles
• Cyanidin-3-O-glucoside as a Nutrigenomic Factor in Type 2 Diabetes and Its Prominent Impact on Health  Journal Articles
• Cyclic CVD Modification of Straight Pore Alumina Membranes  Journal Articles
• Cylinder-gyroid-lamella transitions in diblock copolymer solutions: A simulated annealing study  Journal Articles
• DATA CORRELATION ACCORDING TO PHASE-EQUILIBRIA .2. SECTION OF LIQUIDUS OF THE RBNO3-SR(NO3)2 SYSTEM  Journal Articles
• DETERMINATION OF MINIMUM CROSS-SECTION OF ION CHANNEL CONTAINING D-TUBOCURARINE MOLECULE THROUGH THE THEORETICAL CONFORMATIONAL-ANALYSIS  Conferences
• DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science  Journal Articles
• Dedication of the Langmuir Special Issue in Honor of Robert L. Rowell  Journal Articles
• Deduction of the conformation of short chain luminescent conjugated polymers from single molecule photophysics  Journal Articles
• Defect Engineering of Graphene to Modulate pH Response of Graphene Devices  Journal Articles
• Degradation of Organic Electroluminescent Devices. Evidence for the Occurrence of Spherulitic Crystallization in the Hole Transport Layer  Journal Articles
• Degradation of boscalid, pyraclostrobin, fenbuconazole, and glyphosate residues by an advanced oxidative process utilizing ultraviolet light and hydrogen peroxide  Journal Articles
• Deletion of Macrophage-Specific Glycogen Synthase Kinase (GSK)-3α Promotes Atherosclerotic Regression in Ldlr−/− Mice  Journal Articles
• Delivery of Both Active Enzyme and Bleach from Water-in-Silicone Oil (D₄) Emulsions  Journal Articles
• Density bifunctional theory using the mass density and the charge density  Journal Articles
• Density functional molecular computations on protonated serotonin in the gas phase and various solvent media  Journal Articles
• Density functional reactivity theory study of S_N2 reactions from the information-theoretic perspective  Journal Articles
• Density of states plots for hydrogen bonded crystals: Results for formamide, formic acid and urea crystals  Journal Articles
• Density scaling and relaxation of the Pauli principle  Journal Articles
• Density-based energy decomposition analysis for intermolecular interactions with variationally determined intermediate state energies  Journal Articles
• Density-functional theory calculations with correct long-range potentials  Journal Articles
• Deposited Nanoparticles Can Promote Air Clogging of Piezoelectric Inkjet Printhead Nozzles  Journal Articles
• Deriving the Hirshfeld partitioning using distance metrics  Journal Articles
• Design and performance of a novel (e,e plus ion) spectrometer for studies of fragmentation of non-dipole states of gaseous molecules  Conferences
• Design and performance of an (e, e+ion) spectrometer for studies of fragmentation of dipole and non-dipole states of gaseous molecules  Conferences
• Design of pH-responsive nanoparticles of terpolymer of poly(methacrylic acid), polysorbate 80 and starch for delivery of doxorubicin  Journal Articles
• Determination of intramolecular bond lengths in gas phase molecules from K shell shape resonances  Journal Articles
• Determination of the accuracy and reliability of molecular dynamics simulations in estimating the melting point of iron: Roles of interaction potentials and initial system configurations  Journal Articles
• Dick Brundle - Publisher's note  Journal Articles
• Differential contribution of Igepal and CnTAB micelles on the photophysics of nonsteroidal drug Naproxen  Journal Articles
• Differential perturbed angular correlation measurements of the electric quadrupole interaction of 181Ta IN K3 HfF7  Journal Articles
• Differential transport and dispersion of colloids relative to solutes in single fractures  Journal Articles
• Diffusion in single supported lipid bilayers studied by quasi-elastic neutron scattering  Journal Articles
• Diffusion interactions in glasses arising from discontinuities in anion concentration  Journal Articles
• Dihydroxycarbene HO-C̈-OH: Its formation in the gas-phase by electron transfer to its radical cation  Journal Articles
• Dimensionless plot analysis: A new way to analyze functionalized microgels  Journal Articles
• Dip coating of poly(ethyl methacrylate) and composites from solutions in isopropanol-water co-solvent  Journal Articles
• Dipolar cycloadditions and the “|Δμ| big is good” rule: a computational study  Journal Articles
• Direct Measurement of the Affinity between tBid and Bax in a Mitochondria-Like Membrane  Journal Articles
• Direct Method of Tracing the Wetting States on Nanocomposite Surfaces  Journal Articles
• Direct Surface Force Measurements of Polyelectrolyte Multilayer Films Containing Nanocrystalline Cellulose  Journal Articles
• Direct and Indirect Monitoring of Peptide−Silica Interactions Using Time-Resolved Fluorescence Anisotropy  Journal Articles
• Direct computation of parameters for accurate polarizable force fields  Journal Articles
• Direct measurements of the temperature, depth and processing dependence of phenyl ring dynamics in polystyrene thin films by β-detected NMR  Journal Articles
• Direct observation by high resolution transmission electron microscopy of gold(iii) particle transformation during aging reduction reaction  Journal Articles
• Discovery-Based Proteomics Identify Skeletal Muscle Mitochondrial Alterations as an Early Metabolic Defect in a Mouse Model of β-Thalassemia  Journal Articles
• Dispersing agents for electrophoretic deposition of TiO2 and TiO2–carbon nanotube composites  Journal Articles
• Displacement of surface arsenic atoms by insertion of oxygen atoms into As–Ga backbonds  Journal Articles
• Dissecting the bond-formation process of d 10-metal–ethene complexes with multireference approaches  Journal Articles
• Divalent–Anion Salt Effects in Polyelectrolyte Multilayer Depositions  Journal Articles
• Does ionized dimethylsulfoxide produce O-protonated sulfine CH2SOH+at threshold? A quantum chemical investigation  Journal Articles
• Does the ion–molecule reaction between HCCH+ and HCN lead to CH2CH–CN+? A computational and experimental study of the reverse process  Journal Articles
• Doping and Theory: general discussion  Journal Articles
• Double Cation Formation from the Photo-Fragmentation of the closo-Carboranes  Journal Articles
• Doubly pH-Responsive Pickering Emulsion  Journal Articles
• Drop impacts on electrospun nanofiber membranes  Journal Articles
• Drug release by pH-responsive molecular tweezers: Atomistic details from molecular modeling  Journal Articles
• Dual Grid Methods for Finding the Reaction Path on Reduced Potential Energy Surfaces  Journal Articles
• Dynamic Study of Liquid Drop Impact on Supercooled Cerium Dioxide: Anti-Icing Behavior  Journal Articles
• Dynamical effects on 181Ta Nuclei in ice  Journal Articles
• Dynamically Cross-Linked Self-Assembled Thermoresponsive Microgels with Homogeneous Internal Structures  Journal Articles
• Dynamically Evolving Surface Patterns through Light-Triggered Wrinkling Erasure  Journal Articles
• Dynamics of benzimidazole ethylphosphonate: a solid-state NMR study of anhydrous composite proton-conducting electrolytes  Journal Articles
• Dynamics of impinging nanoscale jets  Journal Articles
• Dynamics of interactions between human albumin and polyethylene surface  Journal Articles
• ESR signals from clusters of iron ions as indicators of the thermal history of fault gouge  Journal Articles
• Editorial  Journal Articles
• Effect of Chain Architecture on Self-Assembled Aggregates from Cyclic AB Diblock and Linear ABA Triblock Copolymers in Solution  Journal Articles
• Effect of Co doping on catalytic activity of small Pt clusters.  Journal Articles
• Effect of Ionic Strength and Surface Charge Density on the Kinetics of Cellulose Nanocrystal Thin Film Swelling  Journal Articles
• Effect of Nanostructured Domains in Self-Assembled Block Copolymer Films on Sequential Infiltration Synthesis  Journal Articles
• Effect of Shear on the Strength of Polymer-Induced Flocs  Journal Articles
• Effect of UV radiation damage in air on polymer film thickness, studied by soft X-ray spectromicroscopy  Journal Articles
• Effect of Uniaxial Stress on the Spectrum of CaF2 (Sm2+)  Journal Articles
• Effect of anion adsorption on early stages of copper electrocrystallization at Au(111) surface  Conferences
• Effect of humidity on individual SnO2 coated carbon nanotubes studied by in situ STXM  Journal Articles
• Effect of mobile ions on the electric field needed to orient charged diblock copolymer thin films  Journal Articles
• Effect of phenolic molecules on electrophoretic deposition of manganese dioxide–carbon nanotube nanocomposites  Journal Articles
• Effect of polymer architecture on the interactions of hydrophobically-modified poly-(N-isopropylamides) and liposomes  Conferences
• Effect of post-annealing on the plasma etching of graphene-coated-copper  Journal Articles
• Effect of spin—orbit excitation on chemical reactivity: Laser transient absorption spectroscopy of Br(2P12, 2P32 + IBr reactive dynamics  Journal Articles
• Effects of Cadmium Stress on Bacterial and Fungal Communities in the Whitefly Bemisia tabaci  Journal Articles
• Effects of Environmental and Clinical Interferents on the Host Capture Efficiency of Immobilized Bacteriophages  Journal Articles
• Effects of Glutamine, Curcumin and Fish Bioactive Peptides Alone or in Combination on Intestinal Permeability in a Chronic-Restraint Stress Model.  Journal Articles
• Effects of Vesicle Size and Shape on Static and Dynamic Light Scattering Measurements  Journal Articles
• Effects of compositional polydispersity on gradient copolymer melts  Journal Articles
• Effects of confinement on the order-disorder transition of diblock copolymer melts  Journal Articles
• Effects of molecular geometry on the self-assembly of giant polymer–dendron conjugates in condensed state  Journal Articles
• Effects of rhamnolipid on degradation of granular organic substrate from kitchen waste by a Pseudomonas aeruginosa strain  Journal Articles
• Efficient and accurate density-based prediction of macromolecular polarizabilities  Journal Articles
• Efficient parameterization of torsional terms for force fields  Journal Articles
• Elaboration of silica colloid/polymer hybrid support for oligonucleotide synthesis  Journal Articles
• Elastic properties of liquid-crystalline bilayers self-assembled from semiflexible–flexible diblock copolymers  Journal Articles
• Elastic properties of self-assembled bilayer membranes: Analytic expressions via asymptotic expansion  Journal Articles
• Elastocapillary bending of microfibers around liquid droplets  Journal Articles
• Elastomechanical properties of resilin  Journal Articles
• Electric field dependence of recombination kinetics in reaction centers of photosynthetic bacteria  Journal Articles
• Electric field induced fluorescence quenching and photocarrier generation in x-metal-free phthalocyanine  Journal Articles
• Electric field modulation of charge transfer processes in reaction centers of photosynthetic bacteria  Journal Articles
• Electric field-induced fluorescence quenching in organic photoconductors  Journal Articles
• Electric-field-induced fluorescence quenching in X-metal-free phthalocyanine: a probe of charge carrier photogeneration  Journal Articles
• Electric-field-induced modulation of fluorescence from rhodamine 610 dye in a thin plastic film  Journal Articles
• Electrochemical flow cell enabling operando probing of electrocatalyst surfaces by X-ray spectroscopy and diffraction  Journal Articles
• Electrochemically enhanced peroxidase-like activity of nanohybrids for rapid and sensitive detection of H2O2 and Dopamine  Journal Articles
• Electrodeposition of alginic acid and composite films  Journal Articles
• Electrodeposition of composite zinc oxide–chitosan films  Journal Articles
• Electrodeposition of hyaluronic acid and hyaluronic acid–bovine serum albumin films from aqueous solutions  Journal Articles
• Electrolyte effects in the adsorption and desorption of a cationic polyacrylamide on cellulose fibers  Journal Articles
• Electromotive force measurements in liquid K–Te solutions with a potassium β alumina electrolyte  Journal Articles
• Electron Compton scattering from methane and methane-d4  Conferences
• Electron Compton-like quasielastic scattering from H2, D2, and HD  Journal Articles
• Electron Spin Resonance of Mn2+ in α-Sr2P2O7  Journal Articles
• Electron beam characteristics inferred using experimental lens transmission through a pair of apertures  Journal Articles
• Electron energy loss spectra of C60 and C70 fullerenes  Journal Articles
• Electron energy-loss spectroscopy of surface plasmon activity in wrinkled gold structures  Journal Articles
• Electron impact core excitation of molecules: non-dipole spectroscopy and generalized oscillator strengths  Conferences
• Electron localization-delocalization matrices in the prediction of pKa's and UV-wavelengths of maximum absorbance of p-benzoic acids and the definition of super-atoms in molecules  Journal Articles
• Electronegativity and redox reactions  Journal Articles
• Electronic properties of Pb-I deficient lead halide perovskites  Journal Articles
• Electrophoretic Deposition of Manganese Dioxide−Multiwalled Carbon Nanotube Composites for Electrochemical Supercapacitors  Journal Articles
• Electrophoretic assembly of organic molecules and composites for electrochemical supercapacitors  Journal Articles
• Electrophoretic deposition of TiO2 and composite TiO2–MnO2 films using benzoic acid and phenolic molecules as charging additives  Journal Articles
• Electrophoretic deposition of TiO2 nanoparticles using organic dyes  Journal Articles
• Electrophoretic deposition of chiral polymers and composites  Journal Articles
• Electrophoretic deposition of composite chitosan–halloysite nanotube–hydroxyapatite films  Journal Articles
• Electrophoretic deposition of graphene, carbon nanotubes and composite films using methyl violet dye as a dispersing agent  Journal Articles
• Electrophoretic deposition of graphene, carbon nanotubes and composites using aluminon as charging and film forming agent  Journal Articles
• Electrophoretic deposition of hydroxyapatite–CaSiO3–chitosan composite coatings  Journal Articles
• Electrophoretic deposition of materials using humic acid as a dispersant and film forming agent  Journal Articles
• Electrophoretic deposition of polyacrylic acid and composite films containing nanotubes and oxide particles  Journal Articles
• Electrophoretic deposition of polymers and proteins for biomedical applications  Journal Articles
• Electrophoretic deposition of polymethylmethacrylate and composites for biomedical applications  Journal Articles
• Electrophoretic deposition of tannic acid–polypyrrolidone films and composites  Journal Articles
• Electrophoretic nanotechnology of graphene–carbon nanotube and graphene–polypyrrole nanofiber composites for electrochemical supercapacitors  Journal Articles
• Elucidating the hard/soft acid/base principle: A perspective based on half-reactions  Journal Articles
• Emergence of ordered network mesophases in kinetic pathways of order–order transition for linear ABC triblock terpolymers  Journal Articles
• Empirical prediction of protein pK_avalues with residue mutation  Journal Articles
• Emulsion/Surface Interactions from Quiescent Quartz Crystal Microbalance Measurements with an Inverted Sensor  Journal Articles
• Energetic Information from Information-Theoretic Approach in Density Functional Theory as Quantitative Measures of Physicochemical Properties  Journal Articles
• Energy is not a convex function of particle number for r−k interparticle potentials with k > log34  Journal Articles
• Enhanced Foamability of Sodium Dodecyl Sulfate Surfactant Mixed with Superspreader Trisiloxane-(poly)ethoxylate  Journal Articles
• Enhanced capacitive performance of MnO 2 - multiwalled carbon nanotube electrodes, prepared using lauryl gallate dispersant  Journal Articles
• Enhanced high-frequency molecular dynamics in the near-surface region of polystyrene thin films observed with β-NMR  Journal Articles
• Enhanced photocatalytic degradation of dyes by TiO2 nanobelts with hierarchical structures  Journal Articles
• Enhanced photoelectrochemical water splitting efficiency of hematite (α-Fe2O3)-Based photoelectrode by the introduction of maghemite (γ-Fe2O3) nanoparticles  Journal Articles
• Environmental influences on sulphate ion vibrations  Journal Articles
• Enzymatic transition states and inhibitor design from principles of classical and quantum chemistry  Conferences
• Equilibrium adsorption at crystal-melt interfaces in Lennard-Jones alloys  Journal Articles
• Erratum: Self-consistent perturbation theory of nuclear spin-coupling constants: Application to couplings involving fluorine  Journal Articles
• Erratum: “Effect of mobile ions on the electric field needed to orient charged diblock copolymer thin films” [J. Chem. Phys. 143, 134902 (2015)]  Journal Articles
• Erratum: “Thermodiffusion in multicomponent hydrocarbon mixtures: Experimental investigations and computational analysis” [J. Chem. Phys. 131, 114505 (2009)]  Journal Articles
• Estimation of Solvent Diffusion Coefficients Using Molecular Dynamics Simulations  Journal Articles
• Evaluating Formation and Growth Mechanisms of Silica Particles Using Fluorescence Anisotropy Decay Analysis  Journal Articles
• Evidence for electric field-assisted dissociation of the excited singlet state into charge carriers in MEH–PPV  Journal Articles
• Evidence for kinetic effects in the folding of large RNA molecules  Journal Articles
• Evidence of Faradaic Reactions in Electrostatic Atomizers  Journal Articles
• Evidence of a Novel Mitochondrial Signature in Systemic Sclerosis Patients with Chronic Fatigue Syndrome  Journal Articles
• Evolution of protein interfaces in multimers and fibrils  Journal Articles
• Exact ionization potentials from wavefunction asymptotics: The extended Koopmans’ theorem, revisited  Journal Articles
• Excluded volume effects in compressed polymer brushes: A density functional theory  Journal Articles
• Expanding Role of Dopaminergic Inhibition in Hypercapnic Responses of Cultured Rat Carotid Body Cells: Involvement of Type II Glial Cells  Journal Articles
• Experimental and theoretical studies of the (C 1s−1,π*)3Π state of CO: Momentum transfer dependence and vibrational structure  Journal Articles
• Experimental and theoretical studies of the valence-shell dipole excitation spectrum and absolute photoabsorption cross section of hydrogen fluoride  Journal Articles
• Experimental and theoretical studies of the valence-shell dipole excitation spectrum of molecular fluorine  Journal Articles
• Experimental and theoretical study of S 2p and C 1s generalized oscillator strengths in CS2  Conferences
• Experimental and theoretical study of S 2p and C 1s spectroscopy in CS2  Conferences
• Experimental evidence for gaseous diaminocarbene H2NCNH2 and its radical cation  Journal Articles
• Explainability of Protein Deep Learning Models.  Journal Articles
• Exploring Intrinsic Bond Properties with the Fukui Matrix from Conceptual Density Matrix Functional Theory.  Journal Articles
• Exploring the Gut Microbiota-Muscle Axis in Duchenne Muscular Dystrophy.  Journal Articles
• Extended energy loss fine structure in reflection electron energy loss spectra of Cu and Ni  Journal Articles
• Extended fine structure of gases by inelastic electron scattering  Conferences
• Extending the information-theoretic approach from the (one) electron density to the pair density.  Journal Articles
• Extending the ‘Grochala–Albrecht–Hoffmann approximation’ to the determination of the first excited state potential energy profile of a reaction step  Journal Articles
• Extracellular Heat Shock Proteins as Therapeutic Targets and Biomarkers in Fibrosing Interstitial Lung Diseases  Journal Articles
• Extraordinary Adhesion of Phenylboronic Acid Derivatives of Polyvinylamine to Wet Cellulose: A Colloidal Probe Microscopy Investigation  Journal Articles
• Fabrication of Composite Films Containing Zirconia and Cationic Polyelectrolytes  Journal Articles
• Fabrication of Mn3O4–carbon nanotube composites with high areal capacitance using cationic and anionic dispersants  Journal Articles
• Facile Functionalization of PDMS Elastomer Surfaces Using Thiol–Ene Click Chemistry  Journal Articles
• Facile Phenylboronate Modification of Silica by a Silaneboronate  Journal Articles
• Factors Influencing the Size of PEO Complexes with a Tyrosine-Rich Polypeptide  Journal Articles
• Factors influencing agricultural spray deposit structures on hydrophobic surfaces  Journal Articles
• Factors influencing the adhesion of polystyrene spheres attached to pyrex by polyethyleneimine in aqueous solution  Journal Articles
• Failure of the Weizsäcker kinetic energy functional for one-, two-, and three-electron distribution functions  Journal Articles
• Fanpy: A python library for prototyping multideterminant methods in ab initio quantum chemistry  Journal Articles
• Faraday Discussions  Journal
• Fast Marching Method for Calculating Reactive Trajectories for Chemical Reactions  Journal Articles
• Fast density matrix‐based partitioning of the energy over the atoms in a molecule consistent with the hirshfeld‐I partitioning of the electron density  Journal Articles
• Favorable adsorption of capped amino acids on graphene substrate driven by desolvation effect  Journal Articles
• Favourable IFNL3 Genotypes Are Associated with Spontaneous Clearance and Are Differentially Distributed in Aboriginals in Canadian HIV-Hepatitis C Co-Infected Individuals  Journal Articles
• Fermi-Amaldi model for exchange-correlation: atomic excitation energies from orbital energy differences  Journal Articles
• Fiber deposition models in two and three spatial dimensions  Journal Articles
• Fibrinogen and albumin adsorption from human blood plasma and from buffer onto chemically functionalized silica substrates  Conferences
• Fibrinogen dimensions at an interface: variations with bulk concentration, temperature, and pH  Journal Articles
• Field-Emission Study of the Adsorption and Decomposition of Ammonia on Tungsten  Journal Articles
• Film deposition mechanisms and properties of optically active chelating polymer and composites  Journal Articles
• Film thickness limits of a buckling-based method to determine mechanical properties of polymer coatings  Journal Articles
• Finding minimum energy reaction paths on ab initio potential energy surfaces using the fast marching method  Journal Articles
• Finite temperature grand canonical ensemble study of the minimum electrophilicity principle  Journal Articles
• Flocculation of Polystyrene Latex by Polyacrylamide-Copolyethylene Glycol  Journal Articles
• Flocculation of Polystyrene Latex with Mixtures of Poly(p-vinylphenol) and Poly(ethylene oxide)  Journal Articles
• Flocculation with Poly(ethylene oxide)/Tyrosine-Rich Polypeptide Complexes  Journal Articles
• Fluorescence Anisotropy in Studies of Solute Interactions with Covalently Modified Colloidal Silica Nanoparticles  Journal Articles
• Fluorescence lifetime, dipole orientation and bilayer polymer films  Journal Articles
• Fluorination effects on the inner-shell spectra of unsaturated molecules  Journal Articles
• Foreword by Proceedings Editors  Journal Articles
• Foreword for the Festschrift on the occasion of the 65th birthday of Professor Pratim Kumar Chattaraj  Journal Articles
• Formation Energies of Antiphase Boundaries in GaAs and GaP: An ab Initio Study  Journal Articles
• Formation of Tectocapsules by Assembly and Cross-linking of Poly(divinylbenzene-alt-maleic anhydride) Spheres at the Oil−Water Interface  Journal Articles
• Four isomeric [C, H3, O2]+ ions  Journal Articles
• Fractal growth in impurity-controlled solidification in lipid monolayers  Journal Articles
• Fractional electron number, temperature, and perturbations in chemical reactions  Journal Articles
• Fractional nuclear charge approach to isolated anion densities for Hirshfeld partitioning methods  Journal Articles
• Fractionation factors reveal hidden frustration in an ancient allosteric module  Journal Articles
• Fragment-Based Deep Learning for Simultaneous Prediction of Polarizabilities and NMR Shieldings of Macromolecules and Their Aggregates  Journal Articles
• From [10]Paracyclophane to Ferrocenophanones: The Search for Molecular Machines and Bio‐Organometallic Anticancer Drugs  Journal Articles
• Front Cover: Shrinking Devices: Shape‐Memory Polymer Fabrication of Micro‐and Nanostructured Electrodes (ChemPhysChem 4/2024)  Journal Articles
• Front cover  Journal Articles
• Full-dimensional quantum dynamics calculations of H(2)-H(2) collisions.  Journal Articles
• Full-dimensional quantum dynamics of SO(X³Σ^-) in collision with H₂  Journal Articles
• Functional Effects of Epilepsy Associated KCNT1 Mutations Suggest Pathogenesis via Aberrant Inhibitory Neuronal Activity  Journal Articles
• Functional Group Distributions in Carboxylic Acid Containing Poly(N-isopropylacrylamide) Microgels  Journal Articles
• Functional constructions with specified functional derivatives  Journal Articles
• Functionalisation, separation and solvation: general discussion  Journal Articles
• Further links between the maximum hardness principle and the hard/soft acid/base principle: insights from hard/soft exchange reactions  Journal Articles
• Fuzzy atoms in molecules from Bregman divergences  Journal Articles
• GSPE Inhibits HMGB1 Release, Attenuating Renal IR-Induced Acute Renal Injury and Chronic Renal Fibrosis  Journal Articles
• General discussion  Journal Articles
• General discussion  Journal Articles
• General discussion  Journal Articles
• General discussion  Journal Articles
• Generalizations of the Hohenberg-Kohn theorem: I. Legendre Transform Constructions of Variational Principles for Density Matrices and Electron Distribution Functions  Journal Articles
• Generalized Christoffel?Darboux formulae and the frontier Kohn?Sham molecular orbitals  Journal Articles
• Generalized oscillator strength profiles for inner shell excitation of CO2 derived from variable angle electron energy loss spectroscopy  Conferences
• Generalized oscillator strengths for C 1s excitation of acetylene and ethylene  Journal Articles
• Generalized oscillator strengths for inner-shell excitation of SF6 recorded with a high-performance electron energy loss spectrometer  Journal Articles
• Generalized overlap amplitudes using the extended Koopmans’ theorem for Be  Journal Articles
• Generating models that describe complex disorder: general discussion.  Journal Articles
• Generation of the elusive methyl dioxophosphorane molecule, CH3P(O)2, by delayed dissociation of selected precursors  Journal Articles
• Genetic Variations of TAP1 Gene Exon 3 Affects Gene Expression and Escherichia coli F18 Resistance in Piglets  Journal Articles
• Genome-Wide Identification and Expression Analysis of Udp-Glucuronosyltransferases in the Whitefly Bemisia Tabaci (Gennadius) (HemipterA: Aleyrodidae)  Journal Articles
• Glass bead-bead collisions abrade adsorbed soft-shell polymeric nanoparticles leaving footprints  Journal Articles
• Global and local reactivity descriptors based on quadratic and linear energy models for α,β‐unsaturated organic compounds  Journal Articles
• Glycerol–Silicone Elastomers as Active Matrices with Controllable Release Profiles  Journal Articles
• Going beyond the three-state ensemble model: the electronic chemical potential and Fukui function for the general case  Journal Articles
• Going viral: Designing bioactive surfaces with bacteriophage  Journal Articles
• Good Cholesterol Gone Bad? HDL and COVID-19  Journal Articles
• Graft-then-Shrink Polymer Coatings for Localized Surface Plasmon Resonance Active Interfaces.  Journal Articles
• Grafting Acrylic Polymers from Flat Nickel and Copper Surfaces by Surface-Initiated Atom Transfer Radical Polymerization  Journal Articles
• Graphical Approach to Interpreting and Efficiently Evaluating Geminal Wavefunctions.  Journal Articles
• Growth mechanism of C28 (Td) fullerene: energetics and transition-state structures analysis  Journal Articles
• Hamilton-Jacobi equation for the least-action/least-time dynamical path based on fast marching method  Journal Articles
• Hierarchical, self-similar structure in native squid pen  Journal Articles
• High internal phase emulsion with double emulsion morphology and their templated porous polymer systems  Journal Articles
• High resolution EELS measurements of CO adsorption on Pt/Al2O3 model catalysts via impact scattering  Journal Articles
• Highly CO₂/N₂-Switchable Zwitterionic Surfactant for Pickering Emulsions at Ambient Temperature  Journal Articles
• Highly Porous Poly(high internal phase emulsion) Membranes with “Open-Cell” Structure and CO₂-Switchable Wettability Used for Controlled Oil/Water Separation  Journal Articles
• Hirshfeld partitioning from non-extensive entropies  Journal Articles
• Hirshfeld-E Partitioning: AIM Charges with an Improved Trade-off between Robustness and Accurate Electrostatics  Journal Articles
• Hole nucleation in free-standing polymer membranes: the effects of varying molecular architecture  Journal Articles
• How morphology and surface crystal texture affect thermal stability of a metallic nanoparticle: the case of silver nanobelts and pentagonal silver nanowires  Journal Articles
• How pervasive is the Hirshfeld partitioning?  Journal Articles
• How reliable is the hard–soft acid–base principle? An assessment from numerical simulations of electron transfer energies  Journal Articles
• How to Compute the Fukui Matrix and Function for Systems with (Quasi-)Degenerate States  Journal Articles
• Hybrid particle–field molecular dynamics simulation for polyelectrolyte systems  Journal Articles
• Hydroxypropyl Guar−Borate Interactions with Tear Film Mucin and Lysozyme  Journal Articles
• Hypochlorite activated poly(N-isopropylacrylamide)-core poly(N-isopropylmethacrylamide)-shell microgels—An oxidant with the potential to kill cells  Journal Articles
• Idempotent density matrix derived from a local potential V(r) in terms of HOMO and LUMO properties  Journal Articles
• Imaging Hydrated Albumin on a Polystyrene−Poly(methyl methacrylate) Blend Surface with X-ray Spectromicroscopy  Journal Articles
• Imaging of surfaces by means of secondary electrons  Journal Articles
• Immune Response Dynamics and Biomarkers in COVID-19 Patients  Journal Articles
• Impact of Microgel Morphology on Functionalized Microgel−Drug Interactions  Journal Articles
• Impact of a Hyaluronic Acid-Grafted Layer on the Surface Properties of Model Silicone Hydrogel Contact Lenses  Journal Articles
• Impact of aqueous suspension drops onto non-wettable porous membranes: Hydrodynamic focusing and penetration of nanoparticles  Journal Articles
• Impact of confinement on proteins concentrated in lithocholic acid based organic nanotubes  Journal Articles
• Impact of confining hydrogen molecule inside fullerenes: A glance through DFT study.  Journal Articles
• Impacts of non-microbial soils on polychloramide disinfectants  Journal Articles
• Improved quantitative performance for a time-of-flight mass spectrometer using multi-ion coincidence detection and synchrotron light  Conferences
• Improved solubilities of PAHs by multi-component Gemini surfactant systems with different spacer lengths  Journal Articles
• In Vitro Biotransformation of Two Human CYP3A Probe Substrates and Their Inhibition during Early Zebrafish Development  Journal Articles
• In memoriam Carel Jan van Oss  Journal Articles
• In pursuit of negative Fukui functions: examples where the highest occupied molecular orbital fails to dominate the chemical reactivity  Journal Articles
• In pursuit of negative Fukui functions: molecules with very small band gaps  Journal Articles
• In situ neutron reflectometry investigation of gold-chemisorbed PEO layers of varying chain density: Relationship of layer structure to protein resistance  Journal Articles
• Incorrect diatomic dissociation in variational reduced density matrix theory arises from the flawed description of fractionally charged atoms  Journal Articles
• Increased order and improved hole mobility in MEH-PPV thin films by removing shortest chains  Journal Articles
• Indices for predicting the quality of leaving groups  Conferences
• Induction of Oxidative Stress in SH-SY5Y Cells by Overexpression of hTau40 and Its Mitigation by Redox-Active Nanoparticles  Journal Articles
• Inductive proof of Borchardt’s theorem  Journal Articles
• Inferring the existence of hydrogen bonds directly from statistical analysis of molecular dynamics trajectories.  Journal Articles
• Influence of Grafting Point Distribution on the Surface Structures of Y-Shaped Polymer Brushes in Solution  Journal Articles
• Influence of Hydrophobic Cross-Linkers on Carboxybetaine Copolymer Stimuli Response and Hydrogel Biological Properties  Conferences
• Influence of Local Environment on Inner Shell Excitation Spectra, Studied by Electron and X-ray Spectroscopy and Spectromicroscopy  Journal Articles
• Influence of Particle Size on the Binding Activity of Proteins Adsorbed onto Gold Nanoparticles  Journal Articles
• Influence of anionic and non-ionic surfactants on nanoparticle synthesis by solvent-free extrusion emulsification  Journal Articles
• Influence of chemical structure of bile acid dispersants on electrophoretic deposition of poly(vinylidene fluoride) and composites  Journal Articles
• Influence of electron correlation and degeneracy on the Fukui matrix and extension of frontier molecular orbital theory to correlated quantum chemical methods  Journal Articles
• Influence of neutron and heavy-ion irradiation on EPR spectra of CuGeO3  Conferences
• Influence of particle size on solid solution formation and phase interfaces in Li0.5FePO4 revealed by 31P and 7Li solid state NMR spectroscopy  Journal Articles
• Information Theory, the Shape Function, and the Hirshfeld Atom  Journal Articles
• Information theoretic properties from the quantum theory of atoms in molecules  Journal Articles
• Infrared and Raman spectra of C6H6C6F6  Journal Articles
• Infrared double resonance spectroscopy of V-T, R relaxation of HF(v=1): Direct measurement of the high-J populations  Journal Articles
• Initial Hardness Response and Hardness Profiles in the Study of Woodward–Hoffmann Rules for Electrocyclizations  Journal Articles
• Injectable cationic traps and sticky bacterial emulsifiers: A safe alliance during diesel bioremediation  Journal Articles
• Inner and valence shell electronic excitation of dimethyl sulfoxide by electron energy loss and photoabsorption spectroscopies  Journal Articles
• Inner shell electron energy loss studies of HCN and C2N2  Journal Articles
• Inner shell excitation and ionization of the monohalobenzenes  Journal Articles
• Inner shell excitation of CH 3F, CH 3Cl, CH 3Br and CH 3I by 2.5 keV electron impact  Journal Articles
• Inner shell excitation of SF6 by 2.5 keV electron impact  Journal Articles
• Inner shell excitation of glycine, glycyl-glycine, alanine and phenylalanine  Conferences
• Inner shell excitation of thiophene and thiolane: Gas, solid, and monolayer states  Journal Articles
• Inner shell excitation spectroscopy of molecules using inelastic electron scattering  Journal Articles
• Inner shell excitation spectroscopy of transient molecules: HBS, HBO, and H3B3O3  Journal Articles
• Inner shell spectroscopy of the carbon—sulfur bond  Journal Articles
• Inner- and valence-shell excitation of SF4 studied by photoabsorption and electron energy loss spectroscopy  Journal Articles
• Inner-shell electron energy loss spectroscopy of organometallic compounds  Conferences
• Inner-shell electron energy-loss spectroscopy of SF6 at very high momentum transfer  Journal Articles
• Inner-shell excitation and EXAFS-type phenomena in the chloromethanes  Journal Articles
• Inner-shell excitation of PF3, PCl3, PCl2CF3, OPF3 and SPF3  Journal Articles
• Inner-shell excitation of formaldehyde, acetaldehyde and acetone studied by electron impact  Journal Articles
• Inner-shell excitation of gas phase carbonates and α,γ-dicarbonyl compounds  Journal Articles
• Inner-shell excitation of η5-C5H5Co(CO)2 and related compounds studied by gas phase electron energy loss spectroscopy  Journal Articles
• Inner-shell excitation spectroscopy of peroxides  Journal Articles
• Inner-shell excitations in weak-bond molecules  Journal Articles
• Inner-shell spectroscopies of solid and gaseous alkylidyne tricobalt nonacarbonyl complexes  Journal Articles
• Inner-shell spectroscopy of SF4: theory and experiment  Journal Articles
• Inner-shell spectroscopy of compounds containing Si-Si bonds: is there a localised, low-energy Si-Si resonance?  Journal Articles
• Insights into Intra-Tumoral Heterogeneity: Transcriptional Profiling of Chemoresistant MPM Cell Subpopulations Reveals Involvement of NFkB and DNA Repair Pathways and Contributes a Prognostic Signature  Journal Articles
• Interaction of IgG and albumin with functionalized silicas  Journal Articles
• Interaction of Surfactants with Poly(N-isopropylacrylamide) Microgel Latexes  Journal Articles
• Interaction of antithrombin III in purified solution and in plasma with insoluble modified polystyrene  Journal Articles
• Interaction of fibrinogen with solid surfaces of varying charge and hydrophobic—hydrophilic balance  Journal Articles
• Interaction of fibrinogen with solid surfaces of varying charge and hydrophobic—hydrophilic balance  Journal Articles
• Interaction of supercritical CO2 with alkyl-ammonium organoclays: Changes in morphology  Journal Articles
• Interactions of Apolipoproteins AI, AII, B and HDL, LDL, VLDL with Polyurethane and Polyurethane-PEO Surfaces  Journal Articles
• Interactions of Hydrophobically Modified Polyvinylamine with Pluronic Triblock Copolymer Micelles  Journal Articles
• Intermolecular charge transfer in molecular crystals  Journal Articles
• Intermolecular charge transfer in molecular crystals  Journal Articles
• Intermolecular forces in crystals of the aromatic hydrocarbons  Journal Articles
• International Journal of Chemical Kinetics  Journal
• International Journal of Molecular Sciences  Journal
• International Journal of Quantum Chemistry  Journal
• Interparticle Interactions Affecting the Stability of Sludge Flocs  Journal Articles
• Interpolating Hamiltonians in chemical compound space  Journal Articles
• Interpolation of property-values between electron numbers is inconsistent with ensemble averaging  Journal Articles
• Intramolecular motion in the tert-butyl radical as studied by muon spin rotation and level-crossing spectroscopy  Journal Articles
• Introduction  Journal Articles
• Introduction to special issue on X-ray spectromicroscopy  Journal Articles
• Introduction to the Special Issue on Advances in Vacuum Ultraviolet and X-ray Physics  Journal Articles
• Introduction to the special issue on scattering, coincidence and absorption studies of molecules  Journal Articles
• Introduction: Special issue on radiation damage  Journal Articles
• Inverse molecular design and parameter optimization with Hückel theory using automatic differentiation  Journal Articles
• Investigating electrochemical removal of bacterial biofilms from stainless steel substrates  Journal Articles
• Investigating the Effects of Sex Hormones on Macrophage Polarization  Journal Articles
• Investigating the Linear Response Function under Approximations Following the Coupled-Perturbed Approach for Atoms and Molecules  Journal Articles
• Investigating the Role of 17-Beta Estradiol in the Regulation of the Unfolded Protein Response (UPR) in Pancreatic Beta Cells  Journal Articles
• Investigating the Role of Endothelial Glycogen Synthase Kinase3α/β in Atherogenesis in Low Density Lipoprotein Receptor Knockout Mice  Journal Articles
• Investigating the Synergistic Interactions of Surface Immobilized and Free Natural Ocular Lubricants for Contact Lens Applications: A Comparative Study between Hyaluronic Acid and Proteoglycan 4 (Lubricin)  Journal Articles
• Investigation of coordination changes in substituted transition-metal oxides by K-edge XANES: Beyond the pre-edge  Journal Articles
• Investigation of splashing phenomena during the impact of molten sub-micron gold droplets on solid surfaces  Journal Articles
• Ion-Containing Membranes from Microemulsion Polymerization  Journal Articles
• Ionic Liquid Nanotribology: Stiction Suppression and Surface Induced Shear Thinning  Journal Articles
• Ionic fragmentation of C 1s excited and ionized formic acid  Journal Articles
• Ionic fragmentation of carbon 1s excited metallocenes  Journal Articles
• Ionic fragmentation of inner shell excited states of CO 2 and N 2 O  Journal Articles
• Ionic fragmentation of inner-shell excited molecules  Conferences
• Ionic liquid nanotribology: mica–silica interactions in ethylammonium nitrate  Journal Articles
• Ionic photofragmentation of SO2 in the sulfur 2p and 2s regions  Conferences
• Ionization current detection of soft X-ray photoabsorption: Sulfur and chlorine k-shell spectra of SO2F2, SO2FCl and SO2Cl2  Journal Articles
• Ionized impurity induced photocarrier generation in organic energy conversion systems  Journal Articles
• Iron oxyhydroxide colloid formation by gamma-radiolysis  Journal Articles
• Isomeric distonic and H-bridged [C2H6O]+ radical cations  Journal Articles
• Isomeric sensitivity of the C 1s spectra of xylenes  Journal Articles
• Isotope effects on intensities in the K-shell excitation spectra of CH4 and CD4 studied by 2.5 keV electron impact  Journal Articles
• Israel Journal of Chemistry  Journal
• Joint treatment of the experimental data on the temperature dependences of heat capacities and enthalpies  Journal Articles
• Journal of Applied Spectroscopy (English Translation of Zhurnal Prikladnoi Spektroskopii)  Journal
• Journal of Chemical Physics  Journal
• Journal of Chemical Theory and Computation  Journal
• Journal of Colloid and Interface Science  Journal
• Journal of Computational Chemistry  Journal
• Journal of Dispersion Science and Technology  Journal
• Journal of Electron Spectroscopy and Related Phenomena  Journal
• Journal of Fluorescence  Journal
• Journal of Mathematical Chemistry  Journal
• Journal of Molecular Liquids  Journal
• Journal of Molecular Modeling  Journal
• Journal of Molecular Spectroscopy  Journal
• Journal of Photochemistry and Photobiology A: Chemistry  Journal
• Journal of Physical and Chemical Reference Data  Journal
• Journal of Raman Spectroscopy  Journal
• Journal of Surfactants and Detergents  Journal
• K-shell excitation of HCN by electron energy loss spectroscopy  Journal Articles
• K-shell excitation spectra of CO, N2 and O2  Journal Articles
• K-shell spectroscopy of Ar clusters  Journal Articles
• Kinetic and electron-electron energies for convex sums of ground state densities with degeneracies and fractional electron number  Journal Articles
• Kinetic coefficient of steps at the Si(111) crystal-melt interface from molecular dynamics simulations  Journal Articles
• Kinetics of lamellar formation on sparsely stripped patterns  Journal Articles
• Kinetics of nonisothermal reduction and carburization of WO₃─NiO nano‐composite powders by CO─CO₂  Journal Articles
• Kinetics of yeast detachment from controlled stainless steel surfaces  Journal Articles
• Kohn–Sham exchange-correlation potentials from second-order reduced density matrices  Journal Articles
• Langmuir  Journal
• Laser determinations of ‘‘hot band’’ quantum yields: Br*(2P1/2) formation in the continuum absorption of Br2 at 510–550 nm  Journal Articles
• Legendre-transform functionals for spin-density-functional theory  Journal Articles
• Lifetime measurements with fullerene ions in a heavy-ion storage ring  Journal Articles
• Light induced fluorescence enhancement in MEH-PPV thin films  Journal Articles
• Light-ion neutralization behavior in the 25 to 150 keV range using a medium-energy ion-reflection spectrometer  Journal Articles
• Linear Inequalities for Diagonal Elements of Density Matrices  Books
• Linear and nonlinear spectroscopy at a cesium vapour/dielectric interface using a semiconductor laser  Journal Articles
• Linear intensity dependence of photo-induced field emission from tungsten  Journal Articles
• Linearized Coupled Cluster Correction on the Antisymmetric Product of 1-Reference Orbital Geminals  Journal Articles
• Liquid Cell Transmission Electron Microscopy Sheds Light on The Mechanism of Palladium Electrodeposition  Journal Articles
• Liquid Disordered–Liquid Ordered Phase Coexistence in Lipid/Cholesterol Mixtures: A Deuterium 2D NMR Exchange Study  Journal Articles
• Liquid crystalline bilayers self-assembled from rod–coil diblock copolymers  Journal Articles
• Liquid dewetting under a thin elastic film  Journal Articles
• Local and linear chemical reactivity response functions at finite temperature in density functional theory  Journal Articles
• Local and nonlocal counterparts of global descriptors: the cases of chemical softness and hardness  Journal Articles
• Local chemical potential, local hardness, and dual descriptors in temperature dependent chemical reactivity theory  Journal Articles
• Local hardness equalization: Exploiting the ambiguity  Journal Articles
• Local kinetic energy and local temperature in the density‐functional theory of electronic structure  Journal Articles
• Localized excess negative charges in surface states of the clean Ga-rich GaAs(100)c(8×2)/4×2 reconstruction as imaged by scanning tunneling microscopy  Journal Articles
• Longitudinal static optical properties of hydrogen chains: Finite field extrapolations of matrix product state calculations  Journal Articles
• Low Dose and Non-Targeted Radiation Effects in Environmental Protection and Medicine—A New Model Focusing on Electromagnetic Signaling  Journal Articles
• Low energy Auger electron spectroscopy of titanium nitrides for quantitative analysis  Journal Articles
• Low energy Auger electron spectroscopy of vanadium nitrides  Journal Articles
• Low field63Cu NMR study of indirect nuclear spin-spin coupling in YBa2Cu3O6.9. A new approach to probe strong correlation effects in high-T c superconductors  Journal Articles
• Low molecular weight silicones particularly facilitate human serum albumin denaturation  Journal Articles
• Lysozyme-stabilized gold nanoclusters as a novel fluorescence probe for cyanide recognition  Journal Articles
• MMP9 Differentially Regulates Proteins Involved in Actin Polymerization and Cell Migration during TGF-β-Induced EMT in the Lens  Journal Articles
• Macrophage Function and the Role of GSK3  Journal Articles
• Magnetic Field Landscapes Guiding the Chemisorption of Diamagnetic Molecules  Journal Articles
• Mapping Quantum Chemical Dynamics Problems to Spin-Lattice Simulators  Journal Articles
• Materials analyses and electrochemical impedance of implantable metal electrodes  Journal Articles
• Measurement of protein adsorption kinetics by an in situ, “real-time,” solution depletion technique  Journal Articles
• Measurement of protein adsorption to gold surface by radioiodination methods: suppression of free iodide sorption  Journal Articles
• Measurement of protein adsorption to metals using radioiodination methods: a caveat  Journal Articles
• Measurements on thermodiffusion in ternary hydrocarbon mixtures at high pressure  Journal Articles
• Mechanical properties of 2D aggregates of oil droplets as model mono-crystals  Journal Articles
• Mechanism of Self-Assembly and Rupture of Cross-Linked Microspheres and Microgels at the Oil−Water Interface  Journal Articles
• Mechanisms of PD-L1 Regulation in Malignant and Virus-Infected Cells  Journal Articles
• Mechanisms of radiation-induced surface composition modification in VCr alloys at high and low temperature  Journal Articles
• Mechanisms of selenate adsorption at the imogolite-water interface  Journal Articles
• Meijer-G and other resummation strategies for the Møller-Plesset perturbation series.  Journal Articles
• Melamine/MIL-101(Fe)-derived magnetic carbon nanotube-decorated nitrogen-doped carbon materials as sorbent for rapid removal of organic dyes from environmental water sample  Journal Articles
• Melatonin and Hippo Pathway: Is There Existing Cross-Talk?  Journal Articles
• Method for Studying Immunoglobulin G Binding on Hydrophobic Surfaces  Journal Articles
• Method for making 2-electron response reduced density matrices approximately N-representable  Journal Articles
• Methods for finding transition states on reduced potential energy surfaces  Journal Articles
• Microbe-Immune Crosstalk: Evidence That T Cells Influence the Development of the Brain Metabolome  Journal Articles
• Microbe–Immune–Stress Interactions Impact Behaviour during Postnatal Development  Journal Articles
• Microbiota-Immune Interactions in Ulcerative Colitis and Colitis Associated Cancer and Emerging Microbiota-Based Therapies  Journal Articles
• Microfluidic production of degradable thermoresponsive poly(N-isopropylacrylamide)-based microgels  Journal Articles
• Microgel Adhesives for Wet Cellulose: Measurements and Modeling  Journal Articles
• Micromechanics: A New Approach to Studying the Strength and Breakup of Flocs  Journal Articles
• Micropatterning of Phase-Segregated Supported Lipid Bilayers and Binary Lipid Phases through Polymer Stencil Lift-Off  Journal Articles
• Microphase separation induced by differential interactions in diblock copolymer/homopolymer blends  Journal Articles
• Microvesicles Contribute to the Bystander Effect of DNA Damage  Journal Articles
• Mimicking the fibrinolytic system on material surfaces  Journal Articles
• Mineral-mineral particle collisions during flotation remove adsorbed nanoparticle flotation collectors  Journal Articles
• Minimal Basis Iterative Stockholder: Atoms in Molecules for Force-Field Development  Journal Articles
• Minimizing the effects of RF inhomogeneity and phase transients allows resolution of two peaks in the 1H CRAMPS NMR spectrum of adamantane  Journal Articles
• Minimum number of turbidity measurements required for the determination of particle size distributions  Journal Articles
• Mn 2p and O 1s X-ray absorption spectroscopy of manganese oxides  Journal Articles
• ModelHamiltonian: A Python-scriptable library for generating 0-, 1-, and 2-electron integrals.  Journal Articles
• Modification of Polyurethane Surface with an Antithrombin–Heparin Complex for Blood Contact: Influence of Molecular Weight of Polyethylene Oxide Used as a Linker/Spacer  Journal Articles
• Modifying thermal transport in electrically conducting polymers: Effects of stretching and combining polymer chains  Journal Articles
• Molecular Orbital Theory for Infinite Systems: Hydrogen-Bonded Molecular Crystals  Journal Articles
• Molecular Physics  Journal
• Molecular Simulation  Journal
• Molecular Structure of Interfacial Human Meibum Films  Journal Articles
• Molecular alignment as a penalized permutation Procrustes problem  Journal Articles
• Molecular dynamics modeling of lithium ion intercalation induced change in the mechanical properties of LixMn2O4  Journal Articles
• Molecular orbital calculations for the HF crystal  Journal Articles
• Molecular orbital studies on ice-II  Journal Articles
• Molecular orbital theory for infinite molecular aggregates: Application to idealized hexagonal and cubic ices  Journal Articles
• Molecular orbital theory for nonregular polymer chains: Distortions of an infinite chain of hydrogen molecules  Journal Articles
• Molecular orbital theory of nuclear spin coupling constants  Journal Articles
• Molecular simulation for predicting the rheological properties of polymer melts  Conferences
• Molecular simulation of thermal transport across hydrophilic interfaces  Journal Articles
• Molecular simulations of thermal transport across interfaces: solid–vapour and solid–solid  Journal Articles
• Molecular weight dependence of near surface dynamical mechanical properties of polymers  Journal Articles
• Molecular-Orbital Theory for Infinite Systems: Regular Polymer Chains  Journal Articles
• Monitoring Solute Interactions with Poly(ethylene oxide)-Modified Colloidal Silica Nanoparticles via Fluorescence Anisotropy Decay  Journal Articles
• Monte-Carlo simulations of polymer crystallization in dilute solution  Journal Articles
• Moving least-squares enhanced Shepard interpolation for the fast marching and string methods  Journal Articles
• Multi-scale modeling and synthesis of polyester ionomers  Journal Articles
• Multilayered silicone oil droplets of narrow size distribution: Preparation and improved deposition on hair  Journal Articles
• Multiple droplets on a conical fiber: formation, motion, and droplet mergers  Journal Articles
• Multiproperty Deep Learning of the Correlation Energy of Electrons and the Physicochemical Properties of Molecules.  Journal Articles
• Muon level-crossing spectroscopy of organic free radicals  Journal Articles
• Mutant p53 Protein and the Hippo Transducers YAP and TAZ: A Critical Oncogenic Node in Human Cancers  Journal Articles
• Mutual vibrational quenching in CO + H₂ collisions  Journal Articles
• Myeloid GSK3α Deficiency Reduces Lesional Inflammation and Neovascularization during Atherosclerotic Progression.  Journal Articles
• Mössbauer spectroscopy of KrF2 and KrF2· MF5 (M=As, Sb)  Journal Articles
• Mössbauer spectroscopy of KrF2 and KrF2⋅MF5 (M=As, Sb)  Journal Articles
• N-Chlorinated Poly(N-isopropylacrylamide) Microgels  Journal Articles
• NEXAFS spectromicroscopy of polymers: overview and quantitative analysis of polyurethane polymers  Journal Articles
• NMR crystallography of p-tert-butylcalix[4]arene host–guest complexes using 1H complexation-induced chemical shifts  Journal Articles
• NMR studies of the superconducting state of copper oxide superconductors  Journal Articles
• Nano-encapsulated smart tunable phase change materials  Journal Articles
• Nanodomains within bicontinuous silicone/water microemulsions retard TiO 2 nanoparticle aggregation  Journal Articles
• Nanogels and Microgels: From Model Colloids to Applications, Recent Developments, and Future Trends  Journal Articles
• Nanoparticle Flotation Collectors II: The Role of Nanoparticle Hydrophobicity  Journal Articles
• Nanoparticle Flotation Collectors: Mechanisms Behind a New Technology  Journal Articles
• Nanosecond lipid dynamics in membranes containing cholesterol  Journal Articles
• Natural orbital Fukui function and application in understanding cycloaddition reaction mechanisms  Journal Articles
• Near infrared 3ν2 overtone band of H+3  Journal Articles
• Nearly Monodisperse Silica Microparticles Form in Silicone (Pre)elastomer Mixtures  Journal Articles
• Necessary conditions for the N‐representability of pair distribution functions  Journal Articles
• Network of hydrogen bonds in Pro-Ala-Pro and Pro-Phe-Pro diamides: A first principles study of Ala→Phe point mutation in proline environment  Journal Articles
• Neutral products of ion fragmentations: HCN and HNC identified by collisionally induced dissociative ionization  Journal Articles
• New Fukui, dual and hyper-dual kernels as bond reactivity descriptors  Journal Articles
• New colloidal route for electrostatic assembly of oxide nanoparticle – carbon nanotube composites  Journal Articles
• New developments in liquid-liquid extraction, surface modification and agglomerate-free processing of inorganic particles  Journal Articles
• New developments in synthesis of bioceramics, electrophoretic deposition of biopolymer, and composites using organic bases  Journal Articles
• New features in the low energy Auger spectra of the nitrides of titanium and vanadium  Journal Articles
• New strategy of nanolithographyvia controlled block copolymerself-assembly  Journal Articles
• Newton trajectories for finding stationary points on molecular potential energy surfaces  Journal Articles
• Nine questions on energy decomposition analysis  Journal Articles
• Niobium pentoxide and hydroxyapatite particle loaded electrospun polycaprolactone/gelatin membranes for bone tissue engineering  Journal Articles
• Non-empirical molecular orbital theory of the electronic structure of molecular crystals  Journal Articles
• Nonempirical molecular orbital calculations for hydrogen bonded molecular solids: Molecular dipole and quadrupole moments for solid HF and HCl  Journal Articles
• Nonequilibrium molecular dynamics simulation for studying the effect of pressure difference and periodic boundary conditions on water transport through a CNT membrane  Journal Articles
• Nonequilibrium molecular dynamics simulation of pressure-driven water transport through modified CNT membranes  Journal Articles
• Nonequilibrium molecular dynamics simulation of water transport through carbon nanotube membranes at low pressure  Journal Articles
• Nonuniqueness of magnetic fields and energy derivatives in spin-polarized density functional theory  Journal Articles
• Nonvariational Orbital Optimization Techniques for the AP1roG Wave Function  Journal Articles
• Normal coordinate analysis of the Raman and infrared vibrations of the alpha phases of RE₂O₃ (RELa, Pr, Nd) and RE₂O₂S (RELa and Yb)  Journal Articles
• Not All Anionic Polyelectrolytes Complex with DTAB  Journal Articles
• Note: Effects of polydispersity on the phase behavior of AB diblock and BAB triblock copolymer melts: A dissipative particle dynamics simulation study  Journal Articles
• Note: Maximum hardness and minimum electrophilicity principles  Journal Articles
• Nuclear Magnetic Resonance Study of V2O5  Journal Articles
• Nuclear Spin Conversion in CH4 by Neutron Scattering  Journal Articles
• Nucleation and phase transition of decagonal quasicrystals.  Journal Articles
• Nucleation of stable cylinders from a metastable lamellar phase in a diblock copolymer melt  Journal Articles
• Numerical integration of exchange-correlation energies and potentials using transformed sparse grids  Journal Articles
• Numerical simulation of phase separation coupled with crystallization  Journal Articles
• Nurr1 Is Not an Essential Regulator of BDNF in Mouse Cortical Neurons  Journal Articles
• O-protonated sulfine CH2=S=OH+. Its generation from ionized dimethylsulfoxide by delayed dissociation  Journal Articles
• Obituary  Journal Articles
• Observation of multiple step de-excitation in luminescent single conjugated polymers  Journal Articles
• Observation of the 3ν2 ← 0 overtone band of H3+  Journal Articles
• On formulating ophthalmic emulsions  Journal Articles
• On the Formation of Colloidally Dispersed Phase-Separated Poly(N-isopropylacrylamide)  Journal Articles
• On the Role of Hydrophobic Particles and Surfactants in Defoaming  Journal Articles
• On the applicability of local softness and hardness  Journal Articles
• On the assignment of the carbon K-shell spectra of the methyl halides  Journal Articles
• On the electronegativity nonlocality paradox  Journal Articles
• On the importance of the “density per particle” (shape function) in the density functional theory  Journal Articles
• On the impossibility of unambiguously selecting the best model for fitting data  Journal Articles
• On the joint treatment of the experimental data on the temperature dependences of heat capacities and enthalpies  Journal Articles
• On the link between the reaction force constant and conceptual DFT.  Journal Articles
• On the multi-reference nature of plutonium oxides: PuO₂²⁺, PuO₂, PuO₃ and PuO₂(OH)₂  Journal Articles
• On the λ-state of nitrogen on tungsten surfaces  Journal Articles
• On using the anisotropy in the thermal resistance of solid–fluid interfaces to more effectively cool nano-electronics  Journal Articles
• On-Line Particle Diameter for Poly(Vinyl Acetate) Latex Using Specific Turbidity Method  Journal Articles
• One-step preparation of gold nanovectors using folate modified polyethylenimine and their use in target-specific gene transfection  Journal Articles
• One-step surface modification strategy with composition-tunable microgels: From bactericidal surface to cell-friendly surface  Journal Articles
• Optimization of analysis of soft X-ray spectromicroscopy at the Ca 2p edge  Journal Articles
• Optimizing the Acquisition and Analysis of Confocal Images for Quantitative Single‐Mobile‐Particle Detection  Journal Articles
• Optochemical Organization in a Spatially Modulated Incandescent Field: A Single-Step Route to Black and Bright Polymer Lattices  Journal Articles
• Orbital energies and nuclear forces in DFT: Interpretation and validation  Journal Articles
• Ordered alloy films of Ni and Mn grown on Ni(111)/W(110)  Journal Articles
• Ordering kinetics of block copolymers directed by periodic two-dimensional rectangular fields  Journal Articles
• Organic photovoltaics and energy: general discussion  Journal Articles
• Oriented crystallization of ultra-thin (2 nm) gold nanoplatelets inside a reactive hydrophobic polymeric matrix  Journal Articles
• Origin of epitaxies between ordered phases of block copolymers  Journal Articles
• Origins of Spin Noise  Conferences
• Oxygen K-shell excitation spectroscopy of hydrogen peroxide  Journal Articles
• Oxygen and Carbon Dioxide Dual Gas-Responsive and Switchable Microgels Prepared from Emulsion Copolymerization of Fluoro- and Amino-Containing Monomers  Journal Articles
• P 1s spectroscopy of SPF3: spectral assignments aided by angle-resolved photodissociation  Journal Articles
• PEO Flocculation of Polystyrene-Core Poly(vinylphenol)-Shell Latex:  An Example of Ideal Bridging  Journal Articles
• PEO Flocculation with Phenolic Microparticles  Journal Articles
• PITHIA: Protein Interaction Site Prediction Using Multiple Sequence Alignments and Attention  Journal Articles
• Pan-Lysyl Oxidase Inhibitor PXS-5505 Ameliorates Multiple-Organ Fibrosis by Inhibiting Collagen Crosslinks in Rodent Models of Systemic Sclerosis  Journal Articles
• Particle sizes and electrophoretic mobilities of poly(N-isopropylacrylamide) latex  Journal Articles
• Partitioning of caffeine in lipid bilayers reduces membrane fluidity and increases membrane thickness  Journal Articles
• Partitioning of ethanol into lipid membranes and its effect on fluidity and permeability as seen by X-ray and neutron scattering  Journal Articles
• Partitioning of the molecular density matrix over atoms and bonds  Journal Articles
• Passivation of Plasmonic Colors on Bulk Silver by Atomic Layer Deposition of Aluminum Oxide  Journal Articles
• Patchy nanoparticles self-assembled from linear triblock copolymers under spherical confinement: a simulated annealing study  Journal Articles
• Pathways connecting two opposed bilayers with a fusion pore: a molecularly-informed phase field approach  Journal Articles
• Penicillin's catalytic mechanism revealed by inelastic neutrons and quantum chemical theory  Journal Articles
• Performance of Shannon-entropy compacted N-electron wave functions for configuration interaction methods  Journal Articles
• Perspective on "Density functional approach to the frontier-electron theory of chemical reactivity"  Journal Articles
• Perturbative perspectives on the chemical reaction prediction problem  Conferences
• Perturbed Angular Correlation Study of the Environment of 111Cd Nuclei in Ice  Journal Articles
• Phase Behavior of Binary Blends of Diblock Copolymer/Homopolymer Confined in Spherical Nanopores  Journal Articles
• Phase Behavior of Binary Blends of Diblock Copolymers: Progress and Opportunities  Journal Articles
• Phase Separation and Fractal Domain Formation in Phospholipid/Diacetylene-Supported Lipid Bilayers  Journal Articles
• Phase behavior of semiflexible-coil diblock copolymers: a hybrid numerical SCFT approach  Journal Articles
• Phase behavior of symmetric diblock copolymers under 3D soft confinement.  Journal Articles
• Phase behavior of x-shaped liquid crystalline macromolecules.  Journal Articles
• Phase behaviors and ordering dynamics of diblock copolymer self-assembly directed by lateral hexagonal confinement  Journal Articles
• Phase equilibria in DOPC/DPPC: Conversion from gel to subgel in two component mixtures  Journal Articles
• Phenomenology and mechanism of the transient adsorption of fibrinogen from plasma (Vroman effect)  Journal Articles
• Phosphonic anchoring groups in organic dyes for solid-state solar cells  Journal Articles
• Photo- and Radiation-Induced cis—trans Isomerization of Several 2-Olefins  Journal Articles
• Photocatalytic paper from colloidal TiO2—fact or fantasy  Journal Articles
• Photoelectron spectroscopy and density functional calculations of FenBO2− clusters  Journal Articles
• Photoelectron study of the valence level cross sections of XeF2 from 21 to 50 eV photon energy  Journal Articles
• Photoenhanced ozone loss on solid pyrene films  Journal Articles
• Photofield emission spectroscopy of surface electronic states of tungsten  Journal Articles
• Photoflocculation of TiO₂ Microgel Mixed Suspensions  Journal Articles
• Photofragmentation of OCS at the S 1s edge  Conferences
• Photon-stimulated desorption of Na atoms from NaCl following core-level excitation  Journal Articles
• Photophysical properties of dibenzotropylium cation incorporated within acidic ZSM-5 zeolite  Journal Articles
• Physical Chemistry, Chemical Physics - PCCP  Journal
• Physicochemical Characterization of Ferrocifen Lipid Nanocapsules: Customized Drug Delivery Systems Guided by the Molecular Structure  Journal Articles
• Pickering Emulsion Templated Interfacial Atom Transfer Radical Polymerization for Microencapsulation  Journal Articles
• Pickering Emulsion Templated Layer-by-Layer Assembly for Making Microcapsules  Journal Articles
• Picosecond Imaging of Photoexcited-Carrier Transport in GaAs/AlGaAs Multiple Quantum Wells  Conferences
• Picosecond fluorescence spectroscopy with a CW laser and a radio — a simple technique  Journal Articles
• Plasminogen Adsorption to Sulfonated and Lysine Derivatized Model Silica Glass Materials  Journal Articles
• Plasmonics  Journal
• Plateau-Rayleigh instability in a torus: formation and breakup of a polymer ring  Journal Articles
• Pointing the way to the products? Comparison of the stress tensor and the second-derivative tensor of the electron density  Journal Articles
• Polarisation measurements in Raman spectroscopy  Journal Articles
• Polarization dependence of photoexcitation in photofield emission  Journal Articles
• Polarization dependence of the Si K-edge X-ray absorption spectra of Si-Ge atomic layer superlattices  Journal Articles
• Polarized i.r. reflection, absorption and laser raman studies on a single crystal of BaSO4  Journal Articles
• Poly(N-isopropylacrylamide) Microgels at the Air−Water Interface  Journal Articles
• Poly(N-isopropylacrylamide) at the Air/Water Interface  Journal Articles
• Poly(N-isopropylacrylamide) (PNIPAM) is never hydrophobic  Journal Articles
• Poly(N-isopropylacrylamide) Latices Prepared with Sodium Dodecyl Sulfate  Journal Articles
• Polyelectrolyte complex characterization with isothermal titration calorimetry and colloid titration  Journal Articles
• Polymer Assembly Exploiting Three Independent Interactions  Journal Articles
• Polystyrene latex deposition onto polyethylene film consecutively treated with cationic and anionic polymer  Journal Articles
• Polyvinylamine-g-galactose is a route to bioactivated silica surfaces  Journal Articles
• Polyvinylamine: A Tool for Engineering Interfaces  Journal Articles
• Polyvinylamine−Phenylboronic Acid Adhesion to Cellulose Hydrogel  Journal Articles
• Potentialphilicity and potentialphobicity: Reactivity indicators for external potential changes from density functional reactivity theory  Journal Articles
• Precise regulation of particle size of poly(N-isopropylacrylamide) microgels: Measuring chain dimensions with a “molecular ruler”  Journal Articles
• Predicting optimal finite field strengths for calculating the first and second hyperpolarizabilities using simple molecular descriptors  Journal Articles
• Predicting the reactivity of ambidentate nucleophiles and electrophiles using a single, general-purpose, reactivity indicator  Journal Articles
• Predicting the size of droplets produced through Laplace pressure induced snap-off  Journal Articles
• Preface  Conferences
• Preface  Chapters
• Preface  Journal Articles
• Preferential ion and water intake using charged carbon nanotubes  Journal Articles
• Prenatal Exposure to Delta-9-tetrahydrocannabinol (THC) Alters the Expression of miR-122-5p and Its Target Igf1r in the Adult Rat Ovary  Journal Articles
• Preparation and characterization of polystyrene–poly(p-acetoxystyrene) and polystyrene–poly(p-vinylphenol) composite latex particles  Journal Articles
• Preparation and entrapment of fluorescently labeled proteins for the development of reagentless optical biosensors  Journal Articles
• Preparation of N₂/CO₂ Triggered Reversibly Coagulatable and Redispersible Latexes by Emulsion Polymerization of Styrene with a Reactive Switchable Surfactant  Journal Articles
• Preparation of core–shell CaCO3 capsules via Pickering emulsion templates  Journal Articles
• Preventing the release of copper chlorophyllin from crop spray deposits on hydrophobic surfaces  Journal Articles
• Principal characteristics of a bubble formation on a horizontal downward facing surface  Journal Articles
• Principles and Applications of Ion Scattering Spectrometry: Surface Chemical and Structural Analysis  Journal Articles
• ProNGF, but Not NGF, Switches from Neurotrophic to Apoptotic Activity in Response to Reductions in TrkA Receptor Levels  Journal Articles
• Probing local structures of siliceous zeolite frameworks by solid-state NMR and first-principles calculations of 29Si–O–29Si scalar couplings  Journal Articles
• Probing platinum degradation in polymer electrolyte membrane fuel cells by synchrotron X-ray microscopy  Journal Articles
• Probing the Local Structure of Pure Ionic Liquid Salts with Solid‐ and Liquid‐State NMR  Journal Articles
• Probiotics-embedded polymer films for oral health: Development, characterization, and therapeutic potential.  Journal Articles
• Progress in Surface Science  Journal
• Projected seniority-two orbital optimization of the antisymmetric product of one-reference orbital geminal  Journal Articles
• Properties of Poly(N-isopropylacrylamide)-Grafted Colloidal Silica  Journal Articles
• Properties of the density functional response kernels and its implications on chemistry  Journal Articles
• Proposed New Mechanism for the Decomposition of Ammonia on Tungsten  Journal Articles
• Prostate-Specific Membrane Antigen (PSMA) Expression Predicts Need for Early Treatment in Prostate Cancer Patients Managed with Active Surveillance  Journal Articles
• Protein Adsorption and Cell Adhesion/Detachment Behavior on Dual-Responsive Silicon Surfaces Modified with Poly(N-isopropylacrylamide)-block-polystyrene Copolymer  Journal Articles
• Protein Resistance of Surfaces Prepared by Sorption of End-Thiolated Poly(ethylene glycol) to Gold:  Effect of Surface Chain Density  Journal Articles
• Protein repellent polyurethane-urea surfaces by chemical grafting of hydroxyl-terminated poly(ethylene oxide): effects of protein size and charge  Journal Articles
• Protein resistant polyurethane surfaces by chemical grafting of PEO: amino-terminated PEO as grafting reagent  Journal Articles
• Protein-Based Aqueous−Multiphasic Systems  Journal Articles
• Protein-Resistant Poly(ethylene oxide)-Grafted Surfaces:  Chain Density-Dependent Multiple Mechanisms of Action  Journal Articles
• Protein-resistant polyurethane prepared by surface-initiated atom transfer radical graft polymerization (ATRgP) of water-soluble polymers: Effects of main chain and side chain lengths of grafts  Journal Articles
• Protein−Silicone Interactions:  How Compatible Are the Two Species?  Journal Articles
• Protein−Silicone Synergism at Liquid/Liquid Interfaces  Journal Articles
• Pulsed photoconductivity action spectra of β-metalfree phthalocyanine thin films  Journal Articles
• PyCI: A Python-scriptable library for arbitrary determinant CI.  Journal Articles
• Quantifying Surface Coverage of Colloidal Silica by a Cationic Peptide Using a Combined Centrifugation/Time-Resolved Fluorescence Anisotropy Approach  Journal Articles
• Quantitative analysis of terahertz signals using CWT-based spectrogram and Zernike image moments  Journal Articles
• Quantitative auger electron analysis of titanium nitrides  Journal Articles
• Quantitative structural determination using spin-polarized low-energy electron diffraction rotation curves: W(110)  Journal Articles
• Quantum Biology and the Potential Role of Entanglement and Tunneling in Non-Targeted Effects of Ionizing Radiation: A Review and Proposed Model  Journal Articles
• Quantum dynamics of rovibrational transitions in H2-H2 collisions: internal energy and rotational angular momentum conservation effects.  Journal Articles
• Quantum topological resolution of catalyst proficiency  Journal Articles
• Quartz crystal microbalance study of protein adsorption kinetics on poly(2-hydroxyethyl methacrylate)  Journal Articles
• Quasi-Newton parallel geometry optimization methods  Journal Articles
• Quasi-elastic electron scattering from atoms and molecules  Conferences
• Quasielastic electron scattering from methane, methane-d4, methane-d2, ethylene, and 2-methylpropane  Journal Articles
• Quenching Studies of Hydrophobically-Modified Poly(N-isopropylacrylamides)  Journal Articles
• Radiation damage in soft X-ray microscopy  Journal Articles
• Radiation damage yields across the carbon 1s excitation edge  Journal Articles
• Raman polarisation measurements in a back-scatter mode  Journal Articles
• Raman spectra of tetrathiofulvalene (TTF)  Journal Articles
• Random and Graft Cationic Polyacrylamide Microgel Flocculants  Journal Articles
• Ranking the energy minima of the 20 natural amino acids using conceptual tools  Journal Articles
• Rapid and effective antibiotics elimination from water by Fe-BTB MOF: An insight into adsorption mechanism  Journal Articles
• Rationalization of Diels–Alder reactions through the use of the dual reactivity descriptor Δf(r)  Journal Articles
• Reactivity indicators for degenerate states in the density-functional theoretic chemical reactivity theory  Journal Articles
• Real-space self-consistent mean-field theory study of ABC star triblock copolymers  Journal Articles
• ReaxFF Molecular Dynamics Simulation for the Graphitization of Amorphous Carbon: A Parametric Study  Journal Articles
• Refining siliceous zeolite framework structures with 29Si 2D J-resolved NMR spectroscopy.  Journal Articles
• Regulating block copolymer phases via selective homopolymers  Journal Articles
• Relating Redox Properties of Polyvinylamine-g-TEMPO/Laccase Hydrogel Complexes to Cellulose Oxidation  Journal Articles
• Relationship between spatial structure and pharmacological activity of a series of β‐adrenomimetics  Journal Articles
• Relationships between the third-order reactivity indicators in chemical density-functional theory  Journal Articles
• Relative reactivity of arsenic and gallium dimers and backbonds during the adsorption of molecular oxygen on GaAs(100)(6×6)  Journal Articles
• Relativistic (SR‐ZORA) quantum theory of atoms in molecules properties  Journal Articles
• Removal of Cd2+ from synthetic wastewater using micellar-enhanced ultrafiltration with hollow fiber membrane  Journal Articles
• Reorientation phenomena in imidazolium methyl sulfonate as probed by advanced solid-state NMR  Journal Articles
• Reply to the ‘Comment on “Penicillin's catalytic mechanism revealed by inelastic neutrons and quantum chemical theory”’ by S. A. Glover, Phys. Chem. Chem. Phys., 2019, 21, 18012  Journal Articles
• Reply to the ‘Comment on “Revisiting the definition of local hardness and hardness kernel”’ by C. Morell, F. Guégan, W. Lamine, and H. Chermette, Phys. Chem. Chem. Phys., 2018, 20, DOI: 10.1039/C7CP04100D  Journal Articles
• Reply to “on the interpretation of level-crossing resonance results for the muonated ethyl radical”  Journal Articles
• Research on Chemical Intermediates  Journal
• Resonances in the K shell excitation spectra of benzene and pyridine: Gas phase, solid, and chemisorbed states  Journal Articles
• Response to “Comment on ‘Kohn–Sham exchange-correlation potentials from second-order reduced density matrices’” [J. Chem. Phys. 145, 037101 (2016)]  Journal Articles
• Reversible Flocculation with Hydroxypropyl Guar−Borate, A Labile Anionic Polyelectrolyte  Journal Articles
• Revisiting the definition of local hardness and hardness kernel  Journal Articles
• Revisiting the definition of the electronic chemical potential, chemical hardness, and softness at finite temperatures  Journal Articles
• Richardson–Gaudin mean-field for strong correlation in quantum chemistry  Journal Articles
• Role and impact of surfactants in carbon nanotube dispersions and sorting  Journal Articles
• Role of Cockayne Syndrome Group B Protein in Replication Stress: Implications for Cancer Therapy  Journal Articles
• Roles of Reconstituted High-Density Lipoprotein Nanoparticles in Cardiovascular Disease: A New Paradigm for Drug Discovery.  Journal Articles
• Roughening of Gold Atomic Steps Induced by Interaction with Tetrahydrofuran  Journal Articles
• Russian Journal of Physical Chemistry A  Journal
• SCI: a robust and reliable density-based descriptor to determine multiple covalent bond orders  Journal Articles
• SERS-active Ag/Au bimetallic nanoalloys on Si/SiOx  Journal Articles
• SOFT X-RAY MICROSCOPY OF SOFT MATTER — HARD INFORMATION FROM TWO SOFTS  Conferences
• STRUCTURE OF CHEMICALLY PREPARED PASSIVATION LAYERS ON SINGLE CRYSTAL SEMICONDUCTOR SURFACES  Conferences
• SURFACE STUDIES BY CORE-EXCITATION REFLECTION ELECTRON ENERGY LOSS SPECTROSCOPY  Conferences
• Salting-out aided dispersive extraction of Mn3O4 nanoparticles and carbon nanotubes for application in supercapacitors  Journal Articles
• Scaling behavior of polyelectrolytes and polyampholytes: Simulation by an ensemble growth method  Journal Articles
• Scaling properties of information-theoretic quantities in density functional reactivity theory  Journal Articles
• Scanning Probe Microscopy: The Lab on a Tip  Journal Articles
• Scanning transmission X-ray spectromicroscopy: A nanotool to probe hematite nanorods for solar water splitting  Journal Articles
• Searching for spontaneous magnetic order in an organic ferromagnet. μSR studies of β-phase p-NPNN  Journal Articles
• Selective adsorption of protein on polymer surfaces studied by soft X-ray photoemission electron microscopy  Conferences
• Self consistent field perturbation theory for Frenkel and charge transfer states of hydrogen bonded crystals  Journal Articles
• Self-Consistent Perturbation Theory of Nuclear Spin-Coupling Constants: Application to Couplings Involving Carbon and Fluorine  Journal Articles
• Self-assembled morphologies of ABA triblock copolymer brushes in selective solvents  Journal Articles
• Self-assembled morphologies of diblock copolymers confined in nanochannels: Effects of confinement geometry  Journal Articles
• Self-assembly of block copolymers  Journal Articles
• Self-assembly of diblock copolymers confined in cylindrical nanopores  Journal Articles
• Self-assembly of diblock copolymers under confinement  Journal Articles
• Self-assembly of grafted Y-shaped ABC triblock copolymers in solutions  Journal Articles
• Self-consistent field theory of polymer-ionic molecule complexation  Journal Articles
• Self-quenching of nitrobenzoxadiazole labeled phospholipids in lipid membranes  Journal Articles
• Semiempirical Molecular-Orbital Theory of Molecular Spectra. II. Approximate Open-Shell Theory  Journal Articles
• Separation of plasmid DNA isoforms by highly converging flow through small membrane pores  Journal Articles
• Serum Biomarkers of a Pro-Neuroinflammatory State May Define the Pre-Operative Risk for Postoperative Delirium in Spine Surgery  Journal Articles
• Shape variation of micelles in polymer thin films  Journal Articles
• Short range ballistic motion in fluid lipid bilayers studied by quasi-elastic neutron scattering  Journal Articles
• Should negative electron affinities be used for evaluating the chemical hardness?  Journal Articles
• Shrinking Devices: Shape‐Memory Polymer Fabrication of Micro‐and Nanostructured Electrodes  Journal Articles
• Shrinking Devices: Shape‐Memory Polymer Fabrication of Micro‐and Nanostructured Electrodes  Journal Articles
• Si K-edge and Ge K-edge X-ray absorption spectroscopy of the SiGe interface in [(Si)m(Ge)n]p atomic layer superlattices  Journal Articles
• Si core-level excitation of hexamethyldisilane studied by synchrotron radiation and multiple-scattering X α calculation  Journal Articles
• Silicone Microemulsion Structures Are Maintained During Polymerization with Reactive Surfactants  Journal Articles
• Silicone foams stabilized by surfactants generated in situ from allyl-functionalized PEG  Journal Articles
• Silicone stabilized poly(methyl methacrylate) nonaqueous latex  Journal Articles
• Silicone stabilized poly(methyl methacrylate) nonaqueous latexes  Journal Articles
• Silicone-modified starch/protein microparticles: protecting biopolymers with a hydrophobic coating  Journal Articles
• Silicone−Protein Films:  Establishing the Strength of the Protein−Silicone Interaction  Journal Articles
• Silicone−Protein Interaction at the Interface between a Functional Silicone and a Protein/Starch Microparticle  Journal Articles
• Simple and inexpensive perturbative correction schemes for antisymmetric products of nonorthogonal geminals  Journal Articles
• Simplification through complexity: the role of Ni-complexes in catalysed diyne–cyclobutanone [4+2+2] cycloadditions, a comparative DFT study  Journal Articles
• Simulated Annealing Study of Diblock Copolymer Thin Films Confined between Two Homogeneous Surfaces  Journal Articles
• Simulated annealing study of asymmetric diblock copolymer thin films  Journal Articles
• Simulated annealing study of morphological transitions of diblock copolymers in solution  Journal Articles
• Simulating Polydisperse Polymer Adsorption onto Porous Substrates.  Journal Articles
• Simulation of ionic diffusion in solid polymer electrolytes with correlated chain motion  Journal Articles
• Simulations reveal the role of composition into the atomic-level flexibility of bioactive glass cements  Conferences
• Simultaneous pH and Temperature Measurements Using Pyranine as a Molecular Probe  Journal Articles
• Single-wall carbon nanotubes synthesis by means of UV laser vaporization  Journal Articles
• Singlet geminal wavefunctions  Journal Articles
• Singlet ground state actinide chemistry with geminals  Journal Articles
• Singularities in the lineshape of a second-order perturbed quadrupolar nucleus and their use in data fitting  Journal Articles
• Singularities in the lineshape of a second-order perturbed quadrupolar nucleus. The magic-angle spinning case  Journal Articles
• Slope to intercept ratio of low-field photogeneration efficiency in β-metal-free phthalocyanine  Journal Articles
• Small-scale structure in fluid cholesterol–lipid bilayers  Journal Articles
• Smooth models for the Coulomb potential  Journal Articles
• Sodium deoxycholate as a versatile dispersing and coating-forming agent: A new facet of electrophoretic deposition technology  Journal Articles
• Sodium dodecyl sulfate binding to poly(N-isopropylacrylamide) microgel latex studied by isothermal titration calorimetry  Conferences
• Soft Confinement-Induced Morphologies of Diblock Copolymers  Journal Articles
• Soft Matter  Journal
• Soft X-ray microscopy and spectroscopy at the molecular environmental science beamline at the Advanced Light Source  Journal Articles
• Soft X-ray spectromicroscopy and ptychography  Journal Articles
• Soft X-ray spectromicroscopy development for materials science at the Advanced Light Source  Journal Articles
• Soft X-ray spectromicroscopy of biological and synthetic polymer systems  Conferences
• Soft polymer magnetic nanocomposites: microstructure patterning by magnetophoretic transport and self-assembly  Journal Articles
• Solid State Nuclear Magnetic Resonance  Journal
• Solubility of cholesterol in lipid membranes and the formation of immiscible cholesterol plaques at high cholesterol concentrations  Journal Articles
• Solvent mediated enhanced mobility of PPV films cast under the presence of a static electric field  Journal Articles
• Something for nothing: improved solvation free energy prediction with $${\Delta }$$-learning  Journal Articles
• Spatially resolved surface valence gradient and structural transformation of lithium transition metal oxides in lithium-ion batteries  Journal Articles
• Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy  Journal
• Sphingosine-1-Phosphate Receptor 1, Expressed in Myeloid Cells, Slows Diet-Induced Atherosclerosis and Protects against Macrophage Apoptosis in Ldlr KO Mice  Journal Articles
• Spike effects in heavy-ion sputtering of Ag, Au and Pt thin films  Journal Articles
• Spin-Polarized Conceptual Density Functional Theory from the Convex Hull  Journal Articles
• Spin-polarized angle-resolved photoemission from the (110) surface of platinum  Journal Articles
• Spontaneously Formed Unilamellar Vesicles with Path-Dependent Size Distribution  Journal Articles
• Spontaneously Forming Ellipsoidal Phospholipid Unilamellar Vesicles and Their Interactions with Helical Domains of Saposin C  Journal Articles
• Springer Series in Chemical Physics  Journal
• Stability conditions for density functional reactivity theory: An interpretation of the total local hardness  Journal Articles
• Stability of the Frank–Kasper σ-phase in BABC linear tetrablock terpolymers  Journal Articles
• Stabilization of Lipid Membranes through Partitioning of the Blood Bag Plasticizer Di-2-ethylhexyl phthalate (DEHP)  Journal Articles
• Stabilization of α-Chymotrypsin and Lysozyme Entrapped in Water-in-Silicone Oil Emulsions  Journal Articles
• Static magnetic fields enhance lipid order in native plant plasma membrane  Journal Articles
• Statistical dynamics of classical systems: A self-consistent field approach  Journal Articles
• Steric interaction and thermodynamic functions of the internal rotation of alkyl substituents with a cyclohexane ring  Journal Articles
• Steric self-assembly of laterally confined organic semiconductor molecule analogues  Journal Articles
• Stockholder projector analysis: A Hilbert-space partitioning of the molecular one-electron density matrix with orthogonal projectors  Journal Articles
• Stoichiometrically controlled production of bimetallic Gold-Silver alloy colloids using micro-alga cultures  Journal Articles
• Strain-effect for controlled growth mode and well-ordered structure of quaterrylene thin films  Journal Articles
• Strategies for alkali-free synthesis, surface modification, and electrophoretic deposition of composite films for biomedical applications  Journal Articles
• Strategies for computing chemical reactivity indices  Journal Articles
• Strategies for improving electrophoresis data from the Coulter DELSA  Journal Articles
• Strategies for liquid-liquid extraction of oxide particles for applications in supercapacitor electrodes and thin films  Journal Articles
• Streaming potential sensing in paper-based microfluidic channels  Journal Articles
• Structural Properties of Inverted Hexagonal Phase: A Hybrid Computational and Experimental Approach  Journal Articles
• Structural Variations in Hybrid All-Nanoparticle Gibbsite Nanoplatelet/Cellulose Nanocrystal Multilayered Films  Journal Articles
• Structural and electronic properties of atomic-size wires at low temperatures  Conferences
• Structural and magnetic characterization of thin iron films on a tungsten (001) substrate  Journal Articles
• Structural modification of nanocrystalline ceria by ion beams  Journal Articles
• Structural study of sulfamic acid at 4.2 K by ENDOR-detected NMR  Journal Articles
• Structure of Sodium Dodecyl Sulfate Bound to a Poly(NIPAM) Microgel Particle  Journal Articles
• Structure of aqueous MgSO4 solution: Dilute to concentrated  Journal Articles
• Structure of the Cl-passivated Ge(111) surface determined using X-ray absorption and first principles calculations  Journal Articles
• Structure solution of network materials by solid-state NMR without knowledge of the crystallographic space group  Journal Articles
• Studies of lithium ion dynamics in paramagnetic cathode materials using 6Li 1D selective inversion methods  Journal Articles
• Studies on Cr-Mo binary alloys II. Cross-over in surface segregation for chromium-rich alloys  Journal Articles
• Study of organic reactions using chemical reactivity descriptors derived through a temperature-dependent approach  Journal Articles
• Study of the Interaction of Ammonia with Tungsten Surfaces by Thermal Desorption Spectrometry  Journal Articles
• Subsystem constraints in variational second order density matrix optimization: Curing the dissociative behavior  Journal Articles
• Sufficient condition for monotonic electron density decay in many‐electron systems  Journal Articles
• Sulfadiazine modified PDMS as a model material with the potential for the mitigation of posterior capsule opacification (PCO)  Journal Articles
• Sulfur and chlorine K-shell x-ray absorption spectra of SCl2, S2Cl2, SOCl2, and SO2Cl2  Journal Articles
• Sum rules for exchange and correlation potentials  Journal Articles
• Superspreaders Versus “Cousin” Non-Superspreaders: Disjoining Pressure in Gravitational Film Drainage  Journal Articles
• Surface Behavior of Boronic Acid-Terminated Silicones  Journal Articles
• Surface Review and Letters  Journal
• Surface Science  Journal
• Surface and bulk relaxation of vapor-deposited polystyrene glasses  Journal Articles
• Surface and colloidal properties of hydrosilane-modified Stöber silica  Journal Articles
• Surface hydroxylation of polyethylene by plasma polymerization of allyl alcohol and subsequent silylation  Journal Articles
• Surface modification with PEG and hirudin for protein resistance and thrombin neutralization in blood contact  Journal Articles
• Surface modifications of Nitinol for biomedical applications  Journal Articles
• Surface plasmons on silver gratings transform pyrolytic carbon into luminescent graphitized carbon dots.  Journal Articles
• Surface segregation and preferential sputtering in CrMo alloys  Journal Articles
• Surface speciation of Eu3+ adsorbed on kaolinite by time-resolved laser fluorescence spectroscopy (TRLFS) and parallel factor analysis (PARAFAC)  Journal Articles
• Surface-active copolymer formation stabilizes PEG droplets and bubbles in silicone foams  Journal Articles
• Surfactant-enhanced cellulose nanocrystal Pickering emulsions  Journal Articles
• Swelling of phospholipid membranes by divalent metal ions depends on the location of the ions in the bilayers  Journal Articles
• Symmetric Nonlocal Weighted Density Approximations from the Exchange-Correlation Hole of the Uniform Electron Gas  Journal Articles
• Synergistic RuCo atomic pair with enhanced activity toward levulinic acid hydrogenation.  Journal Articles
• Synthesis and liquid-liquid extraction of non-agglomerated Al(OH)3 particles for deposition of cellulose matrix composite films  Journal Articles
• Synthesis and photoluminescence of red emitting phosphors of europium complex intercalated layered double hydroxide  Journal Articles
• Synthesis in gas and liquid phase: general discussion  Journal Articles
• Synthesis of Hidden Subgroup Quantum Algorithms and Quantum Chemical Dynamics  Journal Articles
• Synthesis of metal and metal oxide nanoparticles, liquid–liquid extraction and application in supercapacitors  Journal Articles
• Synthetic Polyampholytes as Macromolecular Cryoprotective Agents  Conferences
• Synthetic hydrogels formed by thiol–ene crosslinking of vinyl sulfone-functional poly(methyl vinyl ether-alt-maleic acid) with α,ω-dithio-polyethyleneglycol  Journal Articles
• Systematic treatment of spin-reactivity indicators in conceptual density functional theory  Journal Articles
• TEM imaging of unstained DNA nanostructures using suspended graphene  Journal Articles
• THERMODYNAMIC STABILITY OF MONOCLINIC SELENIUM  Journal Articles
• Tailoring the properties of sub-3 μm silica core–shell particles prepared by a multilayer-by-multilayer process  Journal Articles
• Targeted and Non-Targeted Mechanisms for Killing Hypoxic Tumour Cells—Are There New Avenues for Treatment?  Journal Articles
• Tautomerization and Dissociation of Dimethyl Phosphonate Ions(CH3O)2P(H)=O•+:Theory and Experiment in Concert  Journal Articles
• Temperature dependence of photoluminescence efficiency in doped and blended organic thin films  Journal Articles
• Temperature-Dependent Contact Angles of Water on Poly(N-isopropylacrylamide) Gels  Journal Articles
• Temperature-Induced Assembly of Monodisperse, Covalently Cross-Linked, and Degradable Poly(N-isopropylacrylamide) Microgels Based on Oligomeric Precursors  Journal Articles
• Temperature-Induced Assembly of Monodisperse, Covalently Cross-Linked, and Degradable Poly(N-isopropylacrylamide) Microgels Based on Oligomeric Precursors.  Journal Articles
• Temperature-Sensitive Flocculants Based on Poly(N-isopropylacrylamide-co-diallyldimethylammonium Chloride)  Journal Articles
• Temperature-sensitive aqueous microgels  Journal Articles
• Temperature‐dependent approach to chemical reactivity concepts in density functional theory  Journal Articles
• Template-Controlled Synthesis of Superparamagnetic Goethite within Macroporous Polymeric Microspheres  Journal Articles
• Temporal patterns and oscillatory voltage perturbation during an electrochemical process  Journal Articles
• Terahertz signal analysis and substance identification via Zernike moments  Journal Articles
• Terahertz, infrared and Raman absorption spectra of tyrosine enantiomers and racemic compound  Journal Articles
• Tetragonal phase of cylinders self-assembled from binary blends of AB diblock and (A′B)_nstar copolymers  Journal Articles
• The Basic Principles of Pathophysiology of Venous Thrombosis.  Journal Articles
• The Challenge of Paramagnetism in Two-Dimensional 6,7Li Exchange NMR  Journal Articles
• The Differential Reactive Oxygen Species Production of Tear Neutrophils in Response to Various Stimuli In Vitro  Journal Articles
• The Effects of Temperature and Methanol Concentration on the Properties of Poly(N-isopropylacrylamide) at the Air/Solution Interface  Journal Articles
• The Ehrenfest force topology: a physically intuitive approach for analyzing chemical interactions  Journal Articles
• The Ferritin, Hepcidin and Cytokines Link in the Diagnoses of Iron Deficiency Anaemia during Pregnancy: A Review  Journal Articles
• The Fukui matrix: a simple approach to the analysis of the Fukui function and its positive character  Journal Articles
• The Gradient Curves Method:  An Improved Strategy for the Derivation of Molecular Mechanics Valence Force Fields from ab Initio Data  Journal Articles
• The HSAB principle from a finite-temperature grand-canonical perspective  Journal Articles
• The Impact of Early Life Exposure to Cannabis: The Role of the Endocannabinoid System  Journal Articles
• The Implications of Cannabinoid-Induced Metabolic Dysregulation for Cellular Differentiation and Growth  Journal Articles
• The Initiation of Th2 Immunity Towards Food Allergens  Journal Articles
• The Interaction of Bio-Molecules with Lipid Membranes Studied by X-ray Diffraction  Journal Articles
• The Kinetics and Affinity of Binding of Glu-Plasminogen Specific to the ϵ-Amino Group ofl-Lysine: Its Potential Application to Modified Biomaterials  Journal Articles
• The Raman spectrum of gypsum  Journal Articles
• The Raman spectrum of iodoform  Journal Articles
• The Raman spectrum of tin tetraiodide  Journal Articles
• The Role of Endoplasmic Reticulum Stress-Glycogen Synthase Kinase-3 Signaling in Atherogenesis  Journal Articles
• The Role of Propagating and Localized Surface Plasmons for SERS Enhancement in Periodic Nanostructures  Journal Articles
• The Role of Serotonin during Skin Healing in Post-Thermal Injury  Journal Articles
• The Significance of Parameters in Charge Equilibration Models  Journal Articles
• The Winged Helix Domain of CSB Regulates RNAPII Occupancy at Promoter Proximal Pause Sites  Journal Articles
• The adsorption and desorption of oxygen on the Pt(110) surface; A thermal desorption and LEED/AES study  Journal Articles
• The adsorption, desorption, and exchange reactions of oxygen, hydrogen, and water on platinum surfaces  Journal Articles
• The conformational sensitivity of iterative stockholder partitioning schemes  Journal Articles
• The covalently bound HCN dimer ions HCN−NCH+ and HCN−C(N)H+ are stable species in the gas-phase, but the neutral counterparts are not  Journal Articles
• The covalently bound HNC dimer ion HN C C NH+ has a kinetically stable neutral counterpart  Journal Articles
• The covalently bound dimer ion HC N C NH+ and its neutral counterpart  Journal Articles
• The density per particle can be used as the fundamental descriptor for systems with rapidly decaying external potentials  Journal Articles
• The dependence on and continuity of the energy and other molecular properties with respect to the number of electrons  Journal Articles
• The dielectric and Raman spectra of K2S2O6  Journal Articles
• The dilution wave in polymer crystallization is described by Fisher’s reaction-diffusion equation  Journal Articles
• The dissolutive wetting behavior between liquid iron and carbonaceous materials: Experiment and ReaxFF molecular dynamics simulation  Journal Articles
• The dynamic behavior of poly(N-isopropylacrylamide) at the air/water interface  Journal Articles
• The effect of electronic energy loss on irradiation-induced grain growth in nanocrystalline oxides  Journal Articles
• The effect of structural changes on ELNES for C60  Journal Articles
• The effect of thermalisation length and work function on epithermal positron emission from solids  Journal Articles
• The effect of unit cell polarity on CNDO/2 crystal calculations  Journal Articles
• The electronic spectrum of hydrogen fluoride (7–46 eV)  Journal Articles
• The enzyme-sensitive release of prodigiosin grafted β-cyclodextrin and chitosan magnetic nanoparticles as an anticancer drug delivery system: Synthesis, characterization and cytotoxicity studies  Journal Articles
• The exact Fermi potential yielding the Hartree–Fock electron density from orbital‐free density functional theory  Journal Articles
• The fluorosulfate radical  Journal Articles
• The general setting for the zero‐flux condition: The lagrangian and zero‐flux conditions that give the heisenberg equation of motion  Journal Articles
• The glass transition in thin polymer films  Conferences
• The growth of polymer crystals at the transition from extended chains to folded chains  Journal Articles
• The halogen bond in solution: general discussion  Journal Articles
• The heat of formation of sulfine, CH2SO, revisited: a CBS-QB3 study  Journal Articles
• The hydrogen-bridged radical cation [NH2C O⋯H⋯O CHCH3]+ and its dissociation by proton-transport catalysis  Journal Articles
• The influence of PEO/poly(vinyl phenol-co-styrene sulfonate) aqueous complex structure on flocculation  Journal Articles
• The influence of PEO/poly(vinyl phenol-co-styrene sulfonate) aqueous complex structure on flocculation  Journal Articles
• The influence of dextran derivatives on polyethylene oxide and polyacrylamide-induced calcium carbonate flocculation and floc strength  Journal Articles
• The influence of monolayer coverages of Sb on the optical anisotropy of vicinal Si(001)  Journal Articles
• The influence of orbital rotation on the energy of closed-shell wavefunctions  Conferences
• The influence of phenolic cofactors on the properties of calcium carbonate flocs formed with PEO  Journal Articles
• The influence of volume fractions on the phase behaviors of linear A(BC)nBA′ multiblock terpolymers  Journal Articles
• The ionic isomerization [HCOH]+→[CH2O]+: proton-transport catalysis by CO and CO2  Journal Articles
• The isomeric ions produced by the gas phase protonation of HNCO and HCNO  Journal Articles
• The isomerization of [H2O–CO]+ and [HC(O)OH]+ into [HO–C–OH]+: proton-transport catalysis by CO  Journal Articles
• The kinetics of ionic/metallic ion-exchangers  Journal Articles
• The local response of global descriptors  Journal Articles
• The maximum hardness principle implies the hard/soft acid/base rule  Journal Articles
• The mechanics of charge-shift bonds: A perspective from the electronic stress tensor  Journal Articles
• The microRNAs Regulating Vascular Smooth Muscle Cell Proliferation: A Minireview.  Journal Articles
• The oscillator strengths for C1s and O1s excitation of some saturated and unsaturated organic alcohols, acids and esters  Journal Articles
• The pendant drop experiment for aggregates of adhesive granular particles  Presentations
• The photochemistry of protonated unsaturated carbonyl compounds  Journal Articles
• The physical basis of the hard/soft acid/base principle  Conferences
• The polarization and dipole moment of lattice water in hydrogen bonded crystals  Journal Articles
• The polarized Raman and i.r. spectra of KHF2  Journal Articles
• The proton dynamics of imidazole methylphosphonate: an example of cooperative ionic conductivity  Journal Articles
• The quest for the elusive carbodiimide ion HNCNH+ and its generation from ionized cyanamide by proton-transport catalysis  Journal Articles
• The reaction of the acrylonitrile ion CH2CH−CN+ with HCN: Proton-transport catalysis vs formation of ionized pyrimidine  Journal Articles
• The relationship between the eigenvalues and eigenvectors of a similarity matrix and its associated Carbó index matrix  Journal Articles
• The role of hydrogen bonding in non-ionic polymer adsorption to cellulose nanocrystals and silica colloids  Journal Articles
• The role of hydrogen-bridged radical cations in the dissociation of ionized glycolaldehyde [HOCH2CHO]+•  Journal Articles
• The role of polymer compatibility in the adhesion between surfaces saturated with modified dextrans  Journal Articles
• The singular points of frequency-dependent polarizabilities from time-dependent Hartree–Fock theory  Journal Articles
• The study of liposomes, lamellae and membranes using neutrons and X-rays  Journal Articles
• The tale of HORTON: Lessons learned in a decade of scientific software development  Journal Articles
• The unconstrained local hardness: an intriguing quantity, beset by problems  Journal Articles
• The use of⁶Li{⁷Li}-REDOR NMR spectroscopy to compare the ionic conductivities of solid-state lithium ion electrolytes  Journal Articles
• The vibrational spectrum of sodium bromate  Journal Articles
• The vibrational spectrum of α-mercuric sulphide  Journal Articles
• The “|Δμ| big is good” rule, the maximum hardness, and minimum electrophilicity principles  Journal Articles
• Theoretical Chemistry Accounts  Journal
• Theoretical and Computational Chemistry  Journal
• Theoretical and Experimental Chemistry  Journal
• Theory of polyampholyte solutions  Journal Articles
• Thermal transport through a fluid–solid interface  Journal Articles
• Thermally Induced Phase Transition of Carborane-Functionalized Aliphatic Polyester Dendrimers in Aqueous Media  Journal Articles
• Thermochemical Analysis of Molybdenum Thin Films on Porous Alumina  Journal Articles
• Thermodiffusion in multicomponent hydrocarbon mixtures: Experimental investigations and computational analysis  Journal Articles
• Thermodynamic Justification for the Parabolic Model for Reactivity Indicators with Respect to Electron Number and a Rigorous Definition for the Electrophilicity: The Essential Role Played by the Electronic Entropy  Journal Articles
• Thermodynamic hardness and the maximum hardness principle  Journal Articles
• Thermodynamic properties of transfer RNA: a computational study  Journal Articles
• Thermodynamic responses of electronic systems  Journal Articles
• Thermodynamically destabilized hydride formation in “bulk” Mg–AlTi multilayers for hydrogen storage  Journal Articles
• Thinking inside the box: Novel linear scaling algorithm for Coulomb potential evaluation  Journal Articles
• Three-Dimensional Structure and Defects in Colloidal Photonic Crystals Revealed by Tomographic Scanning Transmission X-ray Microscopy  Journal Articles
• Tight constraints on the exchange-correlation potentials of degenerate states  Journal Articles
• Time resolved observation of geminate recombination in metal-free phthalocyanine  Journal Articles
• Time-independent density functional theory for degenerate excited states of Coulomb systems  Journal Articles
• Titrametric Characterization of pH-Induced Phase Transitions in Functionalized Microgels  Journal Articles
• Topological analysis of information-theoretic quantities in density functional theory  Journal Articles
• Toward a computed peptide structure database: The role of a universal atomic numbering system of amino acids in peptides and internal hierarchy of database  Journal Articles
• Towards a Novel Patch Material for Cardiac Applications: Tissue-Specific Extracellular Matrix Introduces Essential Key Features to Decellularized Amniotic Membrane  Journal Articles
• Towards high throughput screening of nanoparticle flotation collectors  Journal Articles
• Toxic Waste Removal from Aqueous Solutions by Polyaniline: A Radiotracer Study  Journal Articles
• Transient ISEELS: a new probe of chemical reactions  Conferences
• Transient action spectra of Al/x—H2Pc schottky barrier photovoltaic cells  Journal Articles
• Transition metal 2p excitaton of organometallic compounds studied by electron energy loss spectroscopy  Journal Articles
• Tunable Hydrogel Thin Films from Reactive Synthetic Polymers as Potential Two-Dimensional Cell Scaffolds  Journal Articles
• Tunable, antibacterial activity of silicone polyether surfactants  Journal Articles
• Tuning Cellulose Nanocrystal Gelation with Polysaccharides and Surfactants  Journal Articles
• Tuning drug release from smart microgel–hydrogel composites via cross-linking  Journal Articles
• Tuning the Chemical and Mechanical Properties of Conductive MoS₂ Thin Films by Surface Modification with Aryl Diazonium Salts  Journal Articles
• Two-dimensional spreading of frictionless adhesive oil droplets  Journal Articles
• Two-point weighted density approximations for the kinetic energy density functional  Journal Articles
• USE OF MIXED SPLINES IN THERMODYNAMIC CALCULATIONS  Journal Articles
• Ultracold collisions of O(1D) and H2: the effects of H2 vibrational excitation on the production of vibrationally and rotationally excited OH.  Journal Articles
• Understanding chemical binding using the Berlin function and the reaction force  Journal Articles
• Understanding dynamics and mechanisms: general discussion.  Journal Articles
• Understanding the liquid–liquid (water–hexane) interface  Journal Articles
• Understanding unusual thermal transport behavior in soft materials under mechanical strain – A molecular dynamics study  Journal Articles
• Unexpected electrophiles in the atmosphere – anhydride nucleophile reactions and uptake to biomass burning emissions  Journal Articles
• Uniform-sized silicone oil microemulsions: Preparation, investigation of stability and deposition on hair surface  Journal Articles
• Uniqueness and basis set dependence of iterative Hirshfeld charges  Journal Articles
• Universal dispersing agent for electrophoretic deposition of inorganic materials with improved adsorption, triggered by chelating monomers  Journal Articles
• Universal mathematical identities in density functional theory: Results from three different spin-resolved representations  Journal Articles
• Unravelling the Role of Uncommon Hydrogen Bonds in Cyclodextrin Ferrociphenol Supramolecular Complexes: A Computational Modelling and Experimental Study  Journal Articles
• Use of spin-polarized LEED rotation curves to study disordered surfaces: W(001)−(1 × 1) and W(001)−2H(1 × 1)  Journal Articles
• Using X-PEEM to study biomaterials: Protein and peptide adsorption to a polystyrene–poly(methyl methacrylate)-b-polyacrylic acid blend  Journal Articles
• Using reactivity indicators instead of the electron density to describe Coulomb systems  Journal Articles
• Using the Kohn–Sham formalism in pair density-functional theories  Journal Articles
• Using the general-purpose reactivity indicator: challenging examples  Journal Articles
• Utility of far-field effects from tip-assisted Raman spectroscopy for the detection of a monolayer of diblock copolymer reverse micelles for nanolithography  Journal Articles
• Utilization of the Rat Tibial Nerve Transection Model to Evaluate Cellular and Molecular Mechanisms Underpinning Denervation-Mediated Muscle Injury  Journal Articles
• Valence band photoemission and near-edge core excitation spectroscopy of di-t-butylchlorophosphine  Journal Articles
• Vanadium Quadrupole Coupling Tensor in KVO3  Journal Articles
• Variational Hirshfeld Partitioning: General Framework and the Additive Variational Hirshfeld Partitioning Method.  Journal Articles
• Variational principles for describing chemical reactions: Condensed reactivity indices  Journal Articles
• Variational second order density matrix study of $\mathrm{F_3^-}$F3−: Importance of subspace constraints for size-consistency  Journal Articles
• Vibration Spectra of Carboxylic Acids by Neutron Spectroscopy  Journal Articles
• Vibration Spectra of Hydrogen Bonds by Neutron Energy-Loss Spectrometry  Journal Articles
• Vibration-vibration and vibration-translation energy transfer in H2-H2 collisions: a critical test of experiment with full-dimensional quantum dynamics.  Journal Articles
• Vibrational contribution to molecular polarizabilities and hyperpolarizabilities  Journal Articles
• Vibrational frequencies of toluene-d5  Journal Articles
• Vibrational spectra and internal rotation in ester molecules  Journal Articles
• Vibrational spectrum and geometric structure of the methyl proprionate molecule  Journal Articles
• Virial theorem in the Kohn–Sham density-functional theory formalism: Accurate calculation of the atomic quantum theory of atoms in molecules energies  Journal Articles
• Viscous coalescence of unequally sized spherical and cylindrical doublets  Journal Articles
• Visible light driven plasmonic photochemistry on nano-textured silver  Journal Articles
• Water-soluble anionic polychloramide biocides based on maleic anhydride copolymers  Journal Articles
• Well-normalized charge-transfer models: a more general derivation of the hard/soft-acid/base principle  Journal Articles
• Wettability Alteration of a Thiolene-Based Polymer (NOA81): Surface Characterization and Fabrication Techniques  Journal Articles
• What can we learn about a dynamical length scale in glasses from measurements of surface mobility?  Journal Articles
• What is the correct Fe L23 X-ray absorption spectrum of magnetite?  Journal Articles
• When is the Fukui Function Not Normalized? The Danger of Inconsistent Energy Interpolation Models in Density Functional Theory  Journal Articles
• Why are information-theoretic descriptors powerful predictors of atomic and molecular polarizabilities.  Journal Articles
• Why can TiAlCrSiYN-based adaptive coatings deliver exceptional performance under extreme frictional conditions?  Journal Articles
• Woodward-Hoffmann rules in density functional theory: Initial hardness response  Journal Articles
• X-ray Study of the Fluctuations and the Interfacial Structure of a Phospholipid Monolayer at an Alkane−Water Interface  Journal Articles
• X-ray absorption spectroscopy of polyureas and polyurethanes and their use in characterizing chemical gradients in thin-walled polyurea capsules  Conferences
• X-ray absorption spectroscopy of polyureas and polyurethanes and their use in characterizing chemical gradients in thin-walled polyurea capsules  Conferences
• X-ray spectromicroscopy of immiscible polymer blends: polystyrene–poly(methyl methacrylate)  Journal Articles
• X-ray spectromicroscopy of polymers and tribological surfaces at beamline X1A at the NSLS  Journal Articles
• X-ray study of the fluctuations and the interfacial structure of a phospholipid monolayer at an alkane-water interface  Journal Articles
• XPS study of the effect of the conditions of peptide chemisorption to gold and silver coated polymer surfaces  Journal Articles
• Zeeman and Uniaxial Stress Spectra of CaF2(Eu2+)  Journal Articles
• Zein-Bonded Graphene and Biosurfactants Enable the Electrokinetic Clean-Up of Hydrocarbons  Journal Articles
• Zeitschrift für Physikalische Chemie  Journal
• Zero-kinetic-energy photoelectron spectroscopy of Ar(2p)-excited argon clusters  Journal Articles
• pH Responsivity and Micelle Formation of Gradient Copolymers of Methacrylic Acid and Methyl Methacrylate in Aqueous Solution  Journal Articles
• pH-Dependence of the Properties of Hydrophobically Modified Polyvinylamine  Journal Articles
• β-Catenin/Smad3 Interaction Regulates Transforming Growth Factor-β-Induced Epithelial to Mesenchymal Transition in the Lens  Journal Articles
• σ, π aromaticity and anti-aromaticity as retrieved by the linear response kernel  Journal Articles