Chemical Physics Concept

subject area of

• (LS) versus (jj) coupling in P 2p inner-shell excited states of PF3  Academic Article
• 125I-Radiolabeling, Surface Plasmon Resonance, and Quartz Crystal Microbalance with Dissipation: Three Tools to Compare Protein Adsorption on Surfaces of Different Wettability  Academic Article
• 125Te NMR provides evidence of autoassociation of organo-ditellurides in solution  Academic Article
• 7-Norbornyl Cation Fact or Fiction? A QTAIM-DI-VISAB Computational Study  Academic Article
• A DFT study on the effect of surface termination in CdTe (111)/α-Al2O3 (0001) heteroepitaxy  Academic Article
• A Facile Method of Forming Nanoscale Patterns on Poly(ethylene glycol)-Based Surfaces by Self-Assembly of Randomly Grafted Block Copolymer Brushes  Academic Article
• A Hamilton–Jacobi type equation for computing minimum potential energy paths  Academic Article
• A New Mean-Field Method Suitable for Strongly Correlated Electrons: Computationally Facile Antisymmetric Products of Nonorthogonal Geminals  Academic Article
• A QTAIM and Electron Delocalization Computational Study of tert-Butylmethylene, Trimethylsilylmethylene, and Trimethylgermylmethylene. A New Method for Unambiguously Characterizing the Bonding between Pairs of Atoms in Reaction Intermediates  Academic Article
• A TEM and electron energy loss spectroscopy (EELS) investigation of active and inactive silver particles for surface enhanced resonance Raman spectroscopy (SERRS)  Academic Article
• A combined computational-experimental study on the effect of Na2O on the fluoride volatilization in molten slags  Academic Article
• A computer simulation for the study of macromolecular adsorption with special applications to single-component protein adsorption  Academic Article
• A defect theory for the glass transition and residual entropy of hyperquenched water  Academic Article
• A determination of the temperature dependence of segregation for A 56 a/o Ni−Co alloy on (111) and (210) faces using AES  Academic Article
• A dielectric fallacy in inferring Tg of water  Academic Article
• A double quantum 129Xe NMR experiment for probing xenon in multiply-occupied cavities of solid-state inclusion compounds  Conference Paper
• A high performance grid-based algorithm for computing QTAIM properties  Academic Article
• A label-free luminescent light switching system for miRNA detection based on two color quantum dots  Academic Article
• A magnetic resonance and electrochemical study of the role of polymer mobility in supporting hydrogen transport in perfluorosulfonic acid membranes  Academic Article
• A metropolis Monte Carlo method for computing microcanonical statistical rate constants  Academic Article
• A molecular orbital theory of hydrocarbons  Academic Article
• A molecular orbital theory of hydrocarbons  Academic Article
• A molecular orbital theory of hydrocarbons  Academic Article
• A new Tb3+-selective fluorescent sensor based on 2-(5-(dimethylamino)naphthalen-1-ylsulfonyl)-N-henylhydrazinecarbothioamide  Academic Article
• A new approach to study bonding anisotropy with EELS  Academic Article
• A new route to poly(N-isopropylacrylamide) microgels supporting a polyvinylamine corona  Academic Article
• A new t-PA releasing concept based on protein–protein displacement  Academic Article
• A perspective on the link between the exchange(-correlation) hole and dispersion forces  Academic Article
• A practical and efficient method to calculate AIM localization and delocalization indices at post-HF levels of theory  Academic Article
• A proposal for an extended dual descriptor: a possible solution when Frontier Molecular Orbital Theory fails  Academic Article
• A quantitative experimental study of the core excited electronic states of formamide, formic acid, and formyl fluoride  Academic Article
• A quantum informational approach for dissecting chemical reactions  Academic Article
• A reference-free stockholder partitioning method based on the force on electrons  Academic Article
• A resolution for the enigma of a liquid’s configurational entropy-molecular kinetics relation  Academic Article
• A selective colorimetric and fluorescence chemosensing sensor for Cr3+ based on a rhodamine base derivative  Academic Article
• A self-consistent Hirshfeld method for the atom in the molecule based on minimization of information loss  Academic Article
• A sequential nanopore-channel device for polymer separation  Academic Article
• A simple algorithm for the Kohn–Sham inversion problem applicable to general target densities  Academic Article
• A simple assay for azide surface groups on clickable polymeric nanoparticles  Academic Article
• A simulated annealing approach for solving zeolite crystal structures from two-dimensional NMR correlation spectra  Academic Article
• A study of carrier generation in β-metal-free phthalocyanine  Academic Article
• A study of carrier generation mechanism in benzimidazole perylene/tetraphenyldiamine thin film structures  Academic Article
• A study of carrier generation mechanism in x‐metal‐free phthalocyanine  Academic Article
• A study of quenching and enhancing effects of some amino acids on peroxyoxalate chemiluminescence of rhodamine 6G  Academic Article
• A study of the phase transition and relaxation of a Pt(100) surface by MeV ion backscattering and channeling  Academic Article
• A symmetry problem in polymer calculations  Academic Article
• 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  Academic Article
• AB initio calculations for the 3d-exponent of phosphorus and sulphur  Academic Article
• ACKS2: Atom-condensed Kohn-Sham DFT approximated to second order  Academic Article
• Ab initio study of sodium diffusion and adsorption on boron-doped graphyne as promising anode material in sodium-ion batteries  Academic Article
• Abnormal Social Interactions in a Drosophila Mutant of an Autism Candidate Gene: Neuroligin 3  Academic Article
• Absolute coverage and isostemc heat of adsorption of deuterium on Pt(111) studied by nuclear microanalysis  Academic Article
• Absolute coverages and hysteresis phenomena associated with the CO‐induced Pt(100) hex⇄(1×1) phase transition  Academic Article
• Absolute coverages of CO and O on Pt(111); Comparison of saturation CO coverages on Pt(100), (110) and (111) surfaces  Academic Article
• Absolute dipole oscillator strengths for molecular and dissociative photoionization of COS (10–50 eV) and CS2 (10–40 eV)  Academic Article
• Absolute oscillator strengths for valence-shell ionic photofragmentations of N2O and CO2 (8–75 eV)  Academic Article
• Accurate quantum yields by laser gain vs absorption spectroscopy: Investigation of Br/Br* channels in photofragmentation of Br2 and IBr  Academic Article
• Acetylsalicylic acid (ASA) increases the solubility of cholesterol when incorporated in lipid membranes  Academic Article
• Activin A and Cell-Surface GRP78 Are Novel Targetable RhoA Activators for Diabetic Kidney Disease  Academic Article
• Addressing the Coulomb potential singularity in exchange-correlation energy integrals with one-electron and two-electron basis sets  Academic Article
• Adiponectin—Consideration for its Role in Skeletal Muscle Health  Academic Article
• Adsorption Science and Technology  Journal
• Adsorption and Covalent Coupling of ATP-Binding DNA Aptamers onto Cellulose  Academic Article
• Adsorption of Fibrinogen and Lysozyme on Silicon Grafted with Poly(2-methacryloyloxyethyl Phosphorylcholine) via Surface-Initiated Atom Transfer Radical Polymerization  Academic Article
• Adsorption of Humic Acid on Goethite:  Isotherms, Charge Adjustments, and Potential Profiles  Academic Article
• Adsorption of aqueous copper chlorophyllin mixtures on model surfaces  Academic Article
• Adsorption of atomic oxygen on GaAs(001)-(2×4) and the resulting surface structures  Academic Article
• Adsorption of ethylene on graphite near saturation: wetting transition/capillary condensation  Academic Article
• Adsorption of fibrinogen on glass: reversibility aspects  Academic Article
• Adsorption of nitrogen on platinum  Academic Article
• Adsorption of plasminogen to glass and polyurethane surfaces  Academic Article
• Advances in Chemical Physics  Journal
• Advances in Colloid and Interface Science  Journal
• Advances in Quantum Chemistry  Journal
• Aging kinetics of levoglucosan orientational glass as a rate dispersion process and consequences for the heterogeneous dynamics view  Academic Article
• Alternative Ornstein-Zernike models from the homogeneous electron liquid for density functional theory calculations  Academic Article
• Alternative definition of exchange-correlation charge in density functional theory  Academic Article
• Alternatives to the electron density for describing Coulomb systems  Academic Article
• Aminated Thermoresponsive Microgels Prepared from the Hofmann Rearrangement of Amides without Side Reactions  Academic Article
• Ammonia Decomposition on Tungsten Surfaces  Academic Article
• Amorphous solid water’s isotopic exchange kinetics  Academic Article
• Amyloid-β25–35peptides aggregate into cross-β sheets in unsaturated anionic lipid membranes at high peptide concentrations  Academic Article
• 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  Academic Article
• An X-ray Spectromicroscopy Study of Protein Adsorption to Polystyrene−Poly(ethylene oxide) Blends  Academic Article
• An analysis for β‐process in several molecular glasses  Academic Article
• An atomic charge model for graphene oxide for exploring its bioadhesive properties in explicit water  Academic Article
• An efficient grid-based scheme to compute QTAIM atomic properties without explicit calculation of zero-flux surfaces  Academic Article
• An electron-preceding perspective on the deformation of materials  Academic Article
• An elementary derivation of the hard/soft-acid/base principle  Academic Article
• An equilibrium supercooled liquid’s entropy and enthalpy in the Kauzmann and the third law extrapolations, and a proposed experimental resolution  Academic Article
• An estimate for the Gibbs energy of amorphous solid waters and differences between the low-density amorph and glassy water  Academic Article
• An explicit approach to conceptual density functional theory descriptors of arbitrary order  Academic Article
• An ice phase of lowest thermal conductivity  Academic Article
• An improved molecular dynamics algorithm to study thermodiffusion in binary hydrocarbon mixtures  Academic Article
• An information-theoretic resolution of the ambiguity in the local hardness  Academic Article
• An interpretation for the thermodynamic features of ice Ih↔ice XI transformation  Academic Article
• An investigation into allegations of double scattering in the carbon K-shell electron energy loss spectrum of acetylene  Academic Article
• An isotopic disorder as a possible cause of the intrinsic electronic localization in some materials with narrow electronic bands  Academic Article
• Analyses for a dipolar relaxation in the featureless dielectric spectrum, and a comparison between the permittivity, modulus and impedance representations  Academic Article
• Analysis of density functionals and their density tails in H2  Academic Article
• Analysis of density functionals and their density tails in H2  Academic Article
• Analysis of the conformational dependence of mass-metric tensor determinants in serial polymers with constraints  Academic Article
• Analytical description of colloid behavior in single fractures under irreversible deposition  Academic Article
• Anesthetics significantly increase the amount of intramembrane water in lipid membranes  Academic Article
• Anisotropy and anharmonicity in polystyrene stable glass  Academic Article
• Anomalous and anisotropic nanoscale diffusion of hydration water molecules in fluid lipid membranes  Academic Article
• Application of Polymer Adsorption Models to Dynamic Surface Tension  Academic Article
• Application of SCF perturbation theory to molecular calculations  Academic Article
• Application of SCF perturbation theory to the study of tetrahedrally bonded valence crystals  Academic Article
• 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  Academic Article
• Application of octanohydroxamic acid for liquid-liquid extraction of manganese oxides and fabrication of supercapacitor electrodes  Academic Article
• Application of second-order SCF perturbation theory to the calculation of mixed-frequency hyperpolarizabilities from time-dependent Hartree-Fock theory  Academic Article
• Application of second-order SCF perturbation theory to the solution of time-dependent Hartree—Fock equations  Academic Article
• Application of the electron density force to chemical reactivity  Academic Article
• Applied Magnetic Resonance  Journal
• Approach to universal self-similar attractor for the levelling of thin liquid films  Academic Article
• Approximate Self‐Consistent Molecular Orbital Theory. I. Invariant Procedures  Academic Article
• Approximate Self‐Consistent Molecular Orbital Theory. IV. Calculations on Molecules Including the Elements Sodium through Chlorine  Academic Article
• Ar 2p spectroscopy of free argon clusters  Academic Article
• Are the Hirshfeld and Mulliken population analysis schemes consistent with chemical intuition?  Academic Article
• Argon cluster evaporation dynamics  Academic Article
• Assessment of the March-Santamaria kinetic energy pair-density functional  Academic Article
• Asymmetric Dimethylarginine in Chronic Obstructive Pulmonary Disease (ADMA in COPD)  Academic Article
• Atomic Charges and the Electrostatic Potential Are Ill-Defined in Degenerate Ground States  Academic Article
• Atomic structure determination for GaAs(001)-(6×6) by STM  Academic Article
• Atomic-level 2-dimensional chemical mapping and imaging of individual dopants in a phosphor crystal  Academic Article
• Atoms in molecules, an axiomatic approach. I. Maximum transferability  Academic Article
• Auger-spectrum simulation techniques for surface analysis of alloys with overlapping peaks: sputtered and annealed W—Mo alloys  Academic Article
• Automated Parametrization of AMBER Force Field Terms from Vibrational Analysis with a Focus on Functionalizing Dinuclear Zinc(II) Scaffolds  Academic Article
• Average electronic energy is the central quantity in conceptual chemical reactivity theory  Academic Article
• Back matter  Academic Article
• Bacteria survival probability in bactericidal filter paper  Academic Article
• Bacterial Capture Efficiency and Antimicrobial Activity of Phage-Functionalized Model Surfaces  Academic Article
• Balancing the atomic waistline: Isodensity-based scrf radii for main-group elements and transition metals  Academic Article
• Band alignment of monolayer CaP3, CaAs3, BaAs3 and the role of p–d orbital interactions in the formation of conduction band minima  Academic Article
• Band structure calculations for ethylene and urea  Academic Article
• Bayesian uncertainty quantification in inverse modeling of electrochemical systems  Academic Article
• Behavior of proteins at interfaces  Academic Article
• Benchmark values of chemical potential and chemical hardness for atoms and atomic ions (including unstable anions) from the energies of isoelectronic series  Academic Article
• Benchmarking Cellulose Nanocrystals Part II: New Industrially Produced Materials  Academic Article
• Benchmarking Cellulose Nanocrystals: From the Laboratory to Industrial Production  Academic Article
• Benchmarking pKa prediction methods for Lys115 in acetoacetate decarboxylase  Academic Article
• Between a reactant rock and a solvent hard place – molecular corrals guide aromatic substitutions  Academic Article
• Beyond electronegativity and local hardness: Higher-order equalization criteria for determination of a ground-state electron density  Academic Article
• Beyond the halogen bond: general discussion  Academic Article
• Bibliography and database of inner shell excitation spectra of gas phase atoms and molecules  Academic Article
• Bibliography of atomic and molecular inner-shell excitation studies  Academic Article
• Binding Energies in Atomic Negative Ions: III  Academic Article
• Binding of solvated peptide (EPLQLKM) with a graphene sheet via simulated coarse-grained approach  Academic Article
• Bio-inspired catechol chemistry for electrophoretic nanotechnology of oxide films  Academic Article
• Biomimetic modification of poly-l-lysine and electrodeposition of nanocomposite coatings for orthopaedic applications  Academic Article
• Biomimetic strategies in colloidal-electrochemical deposition of functional materials and composites using chenodeoxycholic acid  Academic Article
• Biomimetically modified chitosan for electrophoretic deposition of composites  Academic Article
• Biophysical Reviews and Letters  Journal
• Biotinylation of TiO2 Nanoparticles and Their Conjugation with Streptavidin  Academic Article
• Birefringence in spin-coated films containing cellulose nanocrystals  Academic Article
• Block copolymer self-organization vs. interfacial modification in bilayered thin-film laminates  Academic Article
• Bond metallicity of materials from real space charge density distributions  Academic Article
• Bond-angle and bond-length dependence of bound-state resonances in inner-shell excitation spectra of SF4  Conference Paper
• Bonding reactivity descriptor from conceptual density functional theory and its applications to elucidate bonding formation  Academic Article
• Borate Binding to Polyol-Stabilized Latex  Academic Article
• Brain Metastasis-Initiating Cells: Survival of the Fittest  Academic Article
• Breathable Microgel Colloidosome: Gas-Switchable Microcapsules with O2 and CO2 Tunable Shell Permeability for Hierarchical Size-Selective Control Release  Academic Article
• Brewster angle Raman scattering from transparent crystals  Academic Article
• Building new discrete supramolecular assemblies through the interaction of iso-tellurazole N-oxides with Lewis acids and bases  Academic Article
• CNDO Molecular‐Orbital Theory of Molecular Spectra. I. The Virtual‐Orbital Approximation to Excited States  Academic Article
• CNDO Molecular‐Orbital Theory of Molecular Spectra. III. Calculations for the Fluorosulfate Radical  Academic Article
• CNH2+: Laboratory generation of a proposed interstellar species  Academic Article
• COORDINATION OF DATA ON PHASE-EQUILIBRIA .1. PRINCIPLES OF THE TECHNIQUE  Academic Article
• CORE EXCITATION IN FREE CLUSTERS: IONIZATION, RELAXATION, AND FRAGMENTATION  Conference Paper
• Calculation of Fukui Functions Without Differentiating to the Number of Electrons. 3. Local Fukui Function and Dual Descriptor  Academic Article
• Calculation of frequency-dependent polarizabilities by means of SCF perturbation theory  Academic Article
• Calculation of molecular geometries by SCF perturbation theory  Academic Article
• Calculations of second-order TDHF equations for ammonia  Academic Article
• Calculations on the photodissociation of acetone  Academic Article
• Calorimetric effects of intergranular water in ice  Academic Article
• Can one oxidize an atom by reducing the molecule that contains it?  Academic Article
• Capillary leveling of stepped films with inhomogeneous molecular mobility  Academic Article
• Capillary levelling as a probe of thin film polymer rheology  Academic Article
• Capillary levelling of a cylindrical hole in a viscous film  Academic Article
• Carbon K-shell excitation of C2H2, C2H4, C2H6 and C6H6 by 2.5 keV electron impact  Academic Article
• Carbon K-shell excitation spectra of linear and branched alkanes  Academic Article
• Carbon K‐shell electron energy loss spectra of 1‐ and 2‐butenes, trans‐1,3‐butadiene, and perfluoro‐2‐butene. Carbon–carbon bond lengths from continuum shape resonances  Academic Article
• Carbon K‐shell excitation of gaseous and condensed cyclic hydrocarbons: C3H6, C4H8, C5H8, C5H10, C6H10, C6H12, and C8H8  Academic Article
• Carbonic Anhydrase as a Biomarker of Global and Local Impacts: Insights from Calcifying Animals  Academic Article
• Cataphoretic assembly of cationic dyes and deposition of carbon nanotube and graphene films  Academic Article
• Cathodic electrodeposition of ceramic and organoceramic materials. Fundamental aspects  Academic Article
• Cathodic electrophoretic deposition of manganese dioxide films  Academic Article
• Cationic polyvinylamine binding to anionic microgels yields kinetically controlled structures  Academic Article
• Cationic surface functionalization of cellulose nanocrystals  Academic Article
• Celebrating 43 years and 200 volumes of JESRP  Academic Article
• Cell Adhesion on a POEGMA-Modified Topographical Surface  Academic Article
• Chain Conformation of a New Class of PEG-Based Thermoresponsive Polymer Brushes Grafted on Silicon as Determined by Neutron Reflectometry  Academic Article
• Chain formation in a magnetic fluid under the influence of strong external magnetic fields studied by small angle neutron scattering  Academic Article
• Chain statistics and the changes in the entropy and heat capacity during melt polymerization  Academic Article
• Challenges to Achieving Strong but Fully Degradable Adhesive Joints between Wet Cellulose Surfaces  Academic Article
• Change in entropy in thermal hysteresis of liquid-glass-liquid transition and consequences of violating the Clausius theorem  Academic Article
• Changes in the Morphology of Self-Assembled Polystyrene Microsphere Monolayers Produced by Annealing  Academic Article
• Changing the magnetic properties of microstructure by directing the self-assembly of superparamagnetic nanoparticles  Academic Article
• Channel flow cell studies on the evaluation of surface pretreatments using phosphoric acid or polymaleic acid for calcite stone protection  Academic Article
• Chapter 1 Chemical reactivity and the shape function  Academic Article
• Chapter 16: Linear inequalities for diagonal elements of density matrices  Academic Article
• Characteristics of BPA removal from water by PACl-Al13 in coagulation process  Academic Article
• Characteristics of power spectra for regular and chaotic systems  Academic Article
• Characterization of anisotropic poly(vinyl alcohol) hydrogel by small- and ultra-small-angle neutron scattering  Academic Article
• Characterization of iminothiosulfine-type ions [HNCS2]+/− and their neutral counterparts by mass spectrometry and computational chemistry  Academic Article
• Characterization of the Chemical Behavior of the Low Excited States through a Local Chemical Potential  Academic Article
• 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  Academic Article
• Characterizing anomalous diffusion in crowded polymer solutions and gels over five decades in time with variable-lengthscale fluorescence correlation spectroscopy  Academic Article
• Characterizing charge and crosslinker distributions in polyelectrolyte microgels  Academic Article
• Characterizing the sensitivity of bonds to the curvature of carbon nanotubes  Academic Article
• Charge regulation enables anionic hydroxypropyl guar-borate adsorption onto anionic and cationic polystyrene latex  Academic Article
• Charge transfer and chemical potential in 1,3-dipolar cycloadditions  Academic Article
• Chargephilicity and chargephobicity: Two new reactivity indicators for external potential changes from density functional reactivity theory  Academic Article
• ChemPhysChem  Journal
• Chemical Physics  Journal
• Chemical Physics Letters  Journal
• Chemical Pulsed-Force Microscopy of Single Polyethyleneimine Molecules in Aqueous Solution  Academic Article
• Chemical and physical effects during spontaneous relaxation of a network-structure glass  Academic Article
• Chemical hardness: Temperature dependent definitions and reactivity principles  Academic Article
• Chemical in situ modulation of doping interactions between oligoanilines and nanocarbon films  Academic Article
• Chemical metastability loss and molecular dynamics by dielectric relaxations during the catalytic polymerization of a diepoxide  Academic Article
• Chemical verification of variational second-order density matrix based potential energy surfaces for the N2 isoelectronic series  Academic Article
• Chemically ordered fcc (111) Mn–(FexNi1−x) alloy ultrathin films  Academic Article
• Chemically selective adsorption of molecular oxygen on GaAs(100)c(2×8)  Academic Article
• Chemisorption of thiolated poly(ethylene oxide) to gold: surface chain densities measured by ellipsometry and neutron reflectometry  Academic Article
• Chitosan-Based biogels: A potential approach to trap and bioremediate naphthalene  Academic Article
• Cholesterol expels ibuprofen from the hydrophobic membrane core and stabilizes lamellar phases in lipid membranes containing ibuprofen  Academic Article
• Choosing mineral flotation collectors from large nanoparticle libraries  Academic Article
• Circumvention of Fluorophore Photobleaching in Fluorescence Fluctuation Experiments: a Beam Scanning Approach  Academic Article
• Co-existence of gel and fluid lipid domains in single-component phospholipid membranes  Academic Article
• Coincidence Measurements in Dual-Color Confocal Microscopy: A Combined Single-Particle and Fluorescence Correlation Approach  Academic Article
• 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 kT below dissociation  Academic Article
• Colloidal Complexes from Poly(vinyl amine) and Carboxymethyl Cellulose Mixtures  Academic Article
• Colloidal Flocculation with Poly(ethylene oxide)/Polypeptide Complexes  Academic Article
• Colloidal Stability of Stöber Silica in Acetone  Academic Article
• Colloidal Stability of Stöber Silica in Acetone–Water Mixtures  Academic Article
• Colloidal methods for the fabrication of carbon nanotube–manganese dioxide and carbon nanotube–polypyrrole composites using bile acids  Academic Article
• Colloidal strategies for electrophoretic deposition of organic-inorganic composites for biomedical applications  Academic Article
• Colloidal-electrochemical fabrication strategies for functional composites of linear polyethylenimine  Academic Article
• Colloids and Surfaces A: Physicochemical and Engineering Aspects  Journal
• Colloids and Surfaces B: Biointerfaces  Journal
• Combined NMR and molecular dynamics modeling study of transport properties in sulfonamide based deep eutectic lithium electrolytes: LiTFSI based binary systems  Academic Article
• Combined Radionuclide Therapy and Immunotherapy for Treatment of Triple Negative Breast Cancer  Academic Article
• Combining density functional theory and 23Na NMR to characterize Na2FePO4F as a potential sodium ion battery cathode  Academic Article
• Comment on Effect of Temperature on Surfactant-Driven Water Movement in Wet “Unsaturated” Sand  Academic Article
• Comment on “Cholesterol solubility limit in lipid membranes probed by small angle neutron scattering and MD simulations” by S. Garg et al., Soft Matter, 2014, 10, 9313  Academic Article
• Comment on “Dynamics of glass-forming liquids. XIII. Microwave heating in slow motion” [J. Chem. Phys. 130, 194509 (2009)]  Academic Article
• Comment on “Glass transition in pure and doped amorphous solid water: An ultrafast microcalorimetry study” [J. Chem. Phys. 125, 094501 (2006)]  Academic Article
• Comment on “Heat capacity, enthalpy fluctuations, and configurational entropy in broken ergodic systems” [J. Chem. Phys. 133, 164503 (2010)]  Academic Article
• Comments on fluorescence methods for probing local deviations from lamellar packing  Academic Article
• Commonalities in the Features of Cancer and Chronic Fatigue Syndrome (CFS): Evidence for Stress-Induced Phenotype Instability?  Academic Article
• Communication: A case where the hard/soft acid/base principle holds regardless of acid/base strength  Academic Article
• Communication: A tractable design for a thermal transistor  Academic Article
• Communication: Hilbert-space partitioning of the molecular one-electron density matrix with orthogonal projectors  Academic Article
• Communication: Kohn-Sham theory for excited states of Coulomb systems  Academic Article
• Communication: Thermal rectification in liquids by manipulating the solid-liquid interface  Academic Article
• Communication: Two types of flat-planes conditions in density functional theory  Academic Article
• Comparing surface and bulk flow of a molecular glass former  Academic Article
• Comparing the time invariant and time-variant dielectric relaxation data simulated for a macromolecules growth.  Academic Article
• Comparison of localization and delocalization indices obtained with Hartree-Fock and conventional correlated methods: Effect of Coulomb correlation  Academic Article
• Comparison of localization and delocalization indices obtained with Hartree-Fock and conventional correlated methods: Effect of Coulomb correlation  Academic Article
• Competitive Adsorption of High Molecular Weight Kininogen and Fibrinogen from Binary Mixtures to Glass Surface  Academic Article
• Competitive interactions of dextran sulfate with positively charged particles and polymers  Academic Article
• Complete description of the interactions of a quadrupolar nucleus with a radiofrequency field. Implications for data fitting  Academic Article
• Complex Micelles from Self-Assembly of ABA Triblock Copolymers in B-Selective Solvents  Academic Article
• Composition dependence and the nature of endothermic freezing and exothermic melting  Academic Article
• Composition effect on thermophobicity of ternary mixtures: An enhanced molecular dynamics method  Academic Article
• Comprehensive Examination of Mesophases Formed by DMPC and DHPC Mixtures  Academic Article
• Computational Analysis of the Crystal and Cryo-EM Structures of P-Loop Channels with Drugs  Academic Article
• Computational approaches and sigma-hole interactions: general discussion  Academic Article
• Computing Fukui functions without differentiating with respect to electron number. I. Fundamentals  Academic Article
• Computing Fukui functions without differentiating with respect to electron number. II. Calculation of condensed molecular Fukui functions  Academic Article
• Computing Second-Order Functional Derivatives with Respect to the External Potential  Academic Article
• Computing the Fukui function from ab initio quantum chemistry: approaches based on the extended Koopmans’ theorem  Academic Article
• Computing the chemical reaction path with a ray-based fast marching technique for solving the Hamilton-Jacobi equation in a general coordinate system  Academic Article
• Computing tunneling paths with the Hamilton–Jacobi equation and the fast marching method  Academic Article
• Conceptual DFT analysis of the regioselectivity of 1,3-dipolar cycloadditions: nitrones as a case of study  Academic Article
• 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  Academic Article
• 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  Academic Article
• Conceptual density functional theory: status, prospects, issues  Academic Article
• Conditional Deletion of AP-2β in the Periocular Mesenchyme of Mice Alters Corneal Epithelial Cell Fate and Stratification  Academic Article
• Conductivity and dielectric relaxation in hydrated fused salts  Academic Article
• Configurational and residual entropies of nonergodic crystals and the entropy’s behavior on glass formation  Academic Article
• Configurational and vibrational entropies and molecular relaxation in supercooled water  Academic Article
• Configurational specific heat of molecular liquids by modulated calorimetry  Academic Article
• Confined self-assembly of cylinder-forming diblock copolymers: effects of confining geometries  Academic Article
• Conformation of a tethered polymer in a leaky nanocavity  Academic Article
• Conformation properties of buta-1,3-diene-1,4-diones (bisketenes): computational and photoelectron spectroscopic studies  Academic Article
• Conformational change in fibrinogen desorbed from glass surface  Academic Article
• Considerations on describing non-singlet spin states in variational second order density matrix methods  Academic Article
• Constraints for hierarchies of many electron distribution functions  Academic Article
• Contribution to the theory of diffusion‐reaction controlled Liesegang patterns  Academic Article
• Contributions of DNA Damage to Alzheimer’s Disease  Academic Article
• Contributions to the entropy of a glass and liquid, and the dielectric relaxation time  Academic Article
• Controlling Deposition and Release of Polyol-Stabilized Latex on Boronic Acid-Derivatized Cellulose  Academic Article
• Controlling cellular activity by manipulating silicone surface roughness  Academic Article
• Controlling the Adsorption of Single Poly(styrenesulfonate) Sodium on NH3+-Modified Gold Surfaces on a Molecular Scale  Academic Article
• Controlling the Assembly of Nanoparticle Mixtures With Two Orthogonal Polymer Complexation Reactions  Academic Article
• Cooperative Ordering and Kinetics of Cellulose Nanocrystal Alignment in a Magnetic Field  Academic Article
• Cooperative strings in glassy nanoparticles  Academic Article
• Coordinate scaling of the kinetic energy in pair density functional theory: A Legendre transform approach  Conference Paper
• Copper-phthalocyanine based metal–organic interfaces: The effect of fluorination, the substrate, and its symmetry  Academic Article
• Core-level excitation in argon clusters  Academic Article
• Correction to Pickering Emulsion Templated Layer-by-Layer Assembly for Making Microcapsules  Academic Article
• Correction: Cationic surface functionalization of cellulose nanocrystals  Academic Article
• Correction: Cooperative strings in glassy nanoparticles  Academic Article
• Correction: Scaling properties of information-theoretic quantities in density functional reactivity theory  Academic Article
• Correlation between intramolecular bond lengths and K-shell σ-shape resonances in gas-phase molecules  Academic Article
• Coupled Hartree-Fock calculations of molecular hyperpolarizabilities  Academic Article
• Covalent assembly of silica nanoparticle aggregates for oligonucleotide synthesis  Academic Article
• Critical analysis and extension of the Hirshfeld atoms in molecules  Academic Article
• Critical fluctuations in DOPC/DPPC-d62/cholesterol mixtures: 2H magnetic resonance and relaxation  Academic Article
• Critical thoughts on computing atom condensed Fukui functions  Academic Article
• Cross-Linked Hydrogels Formed through Diels–Alder Coupling of Furan- and Maleimide-Modified Poly(methyl vinyl ether-alt-maleic acid)  Academic Article
• Cross-Linked Microcapsules Formed From Self-Deactivating Reactive Polyelectrolytes  Academic Article
• Crust Effect on Multiscale Pattern Formations in Drying Micelle Solution Drops on Solid Substrates  Academic Article
• Crystallization and melting of highly monodisperse poly(ethylene-oxide)  Academic Article
• Crystallization kinetics of water below 150 K  Academic Article
• Crystallization of low molecular weight atactic polystyrene  Academic Article
• Curcumin Can Decrease Tissue Inflammation and the Severity of HSV-2 Infection in the Female Reproductive Mucosa  Academic Article
• Curcumin Protects Membranes through a Carpet or Insertion Model Depending on Hydration  Academic Article
• Current Opinion in Colloid and Interface Science  Journal
• Curvature Effect on the Structure of Phospholipid Bilayers  Academic Article
• Cyclic CVD Modification of Straight Pore Alumina Membranes  Academic Article
• Cylinder-gyroid-lamella transitions in diblock copolymer solutions: A simulated annealing study  Academic Article
• DATA CORRELATION ACCORDING TO PHASE-EQUILIBRIA .2. SECTION OF LIQUIDUS OF THE RBNO3-SR(NO3)2 SYSTEM  Academic Article
• DETERMINATION OF MINIMUM CROSS-SECTION OF ION CHANNEL CONTAINING D-TUBOCURARINE MOLECULE THROUGH THE THEORETICAL CONFORMATIONAL-ANALYSIS  Conference Paper
• Debye process and dielectric state of an alcohol in a nonpolar solvent  Academic Article
• Decay of a chaotic dynamical system  Academic Article
• Decrease in electrical resistivity on depletion of islands of mobility during aging of a bulk metal glass  Academic Article
• Decrease in the configurational entropy during a melt’s polymerization  Academic Article
• Dedication of the Langmuir Special Issue in Honor of Robert L. Rowell  Academic Article
• Defect Engineering of Graphene to Modulate pH Response of Graphene Devices  Academic Article
• Degradation of Organic Electroluminescent Devices. Evidence for the Occurrence of Spherulitic Crystallization in the Hole Transport Layer  Academic Article
• Delivery of Both Active Enzyme and Bleach from Water-in-Silicone Oil (D4) Emulsions  Academic Article
• Density bifunctional theory using the mass density and the charge density  Academic Article
• Density functional molecular computations on protonated serotonin in the gas phase and various solvent media  Academic Article
• Density functional reactivity theory study of SN2 reactions from the information-theoretic perspective  Academic Article
• Density of states plots for hydrogen bonded crystals: Results for formamide, formic acid and urea crystals  Academic Article
• Density scaling and relaxation of the Pauli principle  Academic Article
• Density-based energy decomposition analysis for intermolecular interactions with variationally determined intermediate state energies  Academic Article
• Density-functional theory calculations with correct long-range potentials  Academic Article
• Deposited Nanoparticles Can Promote Air Clogging of Piezoelectric Inkjet Printhead Nozzles  Academic Article
• Deriving the Hirshfeld partitioning using distance metrics  Academic Article
• Design and performance of a novel (e,e plus ion) spectrometer for studies of fragmentation of non-dipole states of gaseous molecules  Conference Paper
• Design and performance of an (e, e+ion) spectrometer for studies of fragmentation of dipole and non-dipole states of gaseous molecules  Conference Paper
• Design of pH-responsive nanoparticles of terpolymer of poly(methacrylic acid), polysorbate 80 and starch for delivery of doxorubicin  Academic Article
• Determination of intramolecular bond lengths in gas phase molecules from K shell shape resonances  Academic Article
• 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  Academic Article
• Determining vibrational heat capacity and thermal expansivity and their change at glass-liquid transition  Academic Article
• Deuterium adsorption on Ni(110): Reconstructed and un-reconstructed phases  Academic Article
• Dick Brundle - Publisher's note  Academic Article
• Dielectric Relaxation of Rigid Molecules in Supercooled Decalin  Academic Article
• Dielectric and ionic processes in sodium trisilicate glass  Academic Article
• Dielectric and steric hindrance effects on step-polymerization of a diepoxide with monoamines  Academic Article
• Dielectric effects of step-increased pressure on the mass- and diffusion-controlled linear chain and network macromolecules growth  Academic Article
• Dielectric properties of ice VI at low temperatures  Academic Article
• Dielectric properties of ice VII and VIII and the phase boundary between ice VI and VII  Academic Article
• Dielectric relaxation and crystallization of nanophase separated 1-propanol-isoamylbromide mixture  Academic Article
• Dielectric relaxation and elasticity during polymerization  Academic Article
• Dielectric relaxation spectroscopy of reaction‐controlled slowing of molecular diffusion in liquids  Academic Article
• Dielectric relaxation time of bulk water at 136–140K, background loss and crystallization effects  Academic Article
• Dielectric relaxations in a supercooled liquid and glassy smectic phase  Academic Article
• Dielectric spectroscopy of a polymerizing liquid and the evolution of molecular dynamics with increase in the number of covalent bonds  Academic Article
• Dielectric spectroscopy of the polymerization process of methyl methacrylate  Academic Article
• Dielectric studies of hydrogen bonding of aqueous ethylene glycol in a hydrogel  Academic Article
• Dielectric study of the structure of hyperquenched glassy water and its crystallized forms  Academic Article
• Differential perturbed angular correlation measurements of the electric quadrupole interaction of 181Ta IN K3 HfF7  Academic Article
• Differential transport and dispersion of colloids relative to solutes in single fractures  Academic Article
• Diffusion in single supported lipid bilayers studied by quasi-elastic neutron scattering  Academic Article
• Diffusion interactions in glasses arising from discontinuities in anion concentration  Academic Article
• Dihydroxycarbene HO-C̈-OH: Its formation in the gas-phase by electron transfer to its radical cation  Academic Article
• Dimensionless plot analysis: A new way to analyze functionalized microgels  Academic Article
• Dip coating of poly(ethyl methacrylate) and composites from solutions in isopropanol-water co-solvent  Academic Article
• Dipolar and conductivity relaxations in LiCl–propylene glycol systems  Academic Article
• Dipolar cycloadditions and the “|Δμ| big is good” rule: a computational study  Academic Article
• Direct Measurement of the Affinity between tBid and Bax in a Mitochondria-like Membrane  Academic Article
• Direct Method of Tracing the Wetting States on Nanocomposite Surfaces  Academic Article
• Direct Surface Force Measurements of Polyelectrolyte Multilayer Films Containing Nanocrystalline Cellulose  Academic Article
• Direct and Indirect Monitoring of Peptide−Silica Interactions Using Time-Resolved Fluorescence Anisotropy  Academic Article
• Direct computation of parameters for accurate polarizable force fields  Academic Article
• Direct measurements of the temperature, depth and processing dependence of phenyl ring dynamics in polystyrene thin films by β-detected NMR  Academic Article
• Dispersing agents for electrophoretic deposition of TiO2 and TiO2–carbon nanotube composites  Academic Article
• Displacement of surface arsenic atoms by insertion of oxygen atoms into As–Ga backbonds  Academic Article
• Dissecting the bond-formation process of d 10-metal–ethene complexes with multireference approaches  Academic Article
• Divalent–Anion Salt Effects in Polyelectrolyte Multilayer Depositions  Academic Article
• Does ionized dimethylsulfoxide produce O-protonated sulfine CH2SOH+at threshold? A quantum chemical investigation  Academic Article
• Does the ion–molecule reaction between HCCH+ and HCN lead to CH2CH–CN+? A computational and experimental study of the reverse process  Academic Article
• Does water need a new Tg?  Academic Article
• Does water need a λ-type transition?  Academic Article
• Doping and Theory: general discussion  Academic Article
• Double Cation Formation from the Photo-Fragmentation of the closo-Carboranes  Academic Article
• Doubly pH-Responsive Pickering Emulsion  Academic Article
• Drug release by pH-responsive molecular tweezers: Atomistic details from molecular modeling  Academic Article
• Dual Grid Methods for Finding the Reaction Path on Reduced Potential Energy Surfaces  Academic Article
• Dual Lanczos simulation of dynamic nuclear magnetic resonance spectra for systems with many spins or exchange sites  Academic Article
• Dynamic heat capacity and reaction enthalpy during the two-stage network growth in diepoxide–diamine compositions  Academic Article
• Dynamically Cross-Linked Self-Assembled Thermoresponsive Microgels with Homogeneous Internal Structures  Academic Article
• Dynamically Evolving Surface Patterns through Light-Triggered Wrinkling Erasure  Academic Article
• Dynamics of a molecule’s growth: Ultrasonic relaxation studies  Academic Article
• Dynamics of benzimidazole ethylphosphonate: a solid-state NMR study of anhydrous composite proton-conducting electrolytes  Academic Article
• Dynamics of impinging nanoscale jets  Academic Article
• Dynamics of interactions between human albumin and polyethylene surface  Academic Article
• EJ ensemble momentum sampling  Academic Article
• ESR signals from clusters of iron ions as indicators of the thermal history of fault gouge  Academic Article
• Editorial  Academic Article
• Effect of Chain Architecture on Self-Assembled Aggregates from Cyclic AB Diblock and Linear ABA Triblock Copolymers in Solution  Academic Article
• Effect of Ionic Strength and Surface Charge Density on the Kinetics of Cellulose Nanocrystal Thin Film Swelling  Academic Article
• Effect of Nanostructured Domains in Self-Assembled Block Copolymer Films on Sequential Infiltration Synthesis  Academic Article
• Effect of Shear on the Strength of Polymer-Induced Flocs  Academic Article
• Effect of UV radiation damage in air on polymer film thickness, studied by soft X-ray spectromicroscopy  Academic Article
• Effect of Uniaxial Stress on the Spectrum of CaF2(Sm2+)  Academic Article
• Effect of anion adsorption on early stages of copper electrocrystallization at Au(111) surface  Conference Paper
• Effect of annealing on the secondary relaxations in glasses  Academic Article
• Effect of humidity on individual SnO2 coated carbon nanotubes studied by in situ STXM  Academic Article
• Effect of ions on intermolecular association and sub‐Tg dielectric relaxation in isomeric octanols  Academic Article
• Effect of mobile ions on the electric field needed to orient charged diblock copolymer thin films  Academic Article
• Effect of partial and complete deuteration on the phosphorescence lifetime of phenylacetylene  Academic Article
• Effect of phenolic molecules on electrophoretic deposition of manganese dioxide–carbon nanotube nanocomposites  Academic Article
• Effect of polymer architecture on the interactions of hydrophobically-modified poly-(N-isopropylamides) and liposomes  Conference Paper
• Effect of post-annealing on the plasma etching of graphene-coated-copper  Academic Article
• Effect of pressure on the Raman spectrum of translational lattice vibrations in ice  Academic Article
• Effect of pressure on thermal conductivity and pressure collapse of ice in a polymer-hydrogel and kinetic unfreezing at 1 GPa  Academic Article
• Effect of spin—orbit excitation on chemical reactivity: Laser transient absorption spectroscopy of Br(2P12, 2P32 + IBr reactive dynamics  Academic Article
• Effect of temperature and pressure on translational lattice vibrations and permittivity of ice  Academic Article
• Effects of 2 nm size added heterogeneity on non-exponential dielectric response, and the dynamic heterogeneity view of molecular liquids  Academic Article
• Effects of Environmental and Clinical Interferents on the Host Capture Efficiency of Immobilized Bacteriophages  Academic Article
• Effects of Vesicle Size and Shape on Static and Dynamic Light Scattering Measurements  Academic Article
• Effects of compositional polydispersity on gradient copolymer melts  Academic Article
• Effects of configurational changes on electrical resistivity during glass-liquid transition of two bulk metal-alloy glasses  Academic Article
• Effects of confinement on the order-disorder transition of diblock copolymer melts  Academic Article
• Effects of electric field on the entropy, viscosity, relaxation time, and glass-formation  Academic Article
• Effects of electric field on thermodynamics and ordering of a dipolar liquid  Academic Article
• Effects of induced steric hindrance on the dielectric behavior and H bonding in the supercooled liquid and vitreous alcohol  Academic Article
• Effects of ions on the dielectric permittivity and relaxation rate and the decoupling of ionic diffusion from dielectric relaxation in supercooled liquid and glassy 1-propanol  Academic Article
• Effects of molecular geometry on the self-assembly of giant polymer–dendron conjugates in condensed state  Academic Article
• Effects of rhamnolipid on degradation of granular organic substrate from kitchen waste by a Pseudomonas aeruginosa strain  Academic Article
• Effects of stacking disorder on thermal conductivity of cubic ice  Academic Article
• Efficient parameterization of torsional terms for force fields  Academic Article
• Elaboration of silica colloid/polymer hybrid support for oligonucleotide synthesis  Academic Article
• Elastic properties of liquid-crystalline bilayers self-assembled from semiflexible–flexible diblock copolymers  Academic Article
• Elastic properties of self-assembled bilayer membranes: Analytic expressions via asymptotic expansion  Academic Article
• Elastocapillary bending of microfibers around liquid droplets  Academic Article
• Elastomechanical properties of resilin  Academic Article
• Electric field dependence of recombination kinetics in reaction centers of photosynthetic bacteria  Academic Article
• Electric field induced fluorescence quenching and photocarrier generation in x‐metal‐free phthalocyanine  Academic Article
• Electric field modulation of charge transfer processes in reaction centers of photosynthetic bacteria  Academic Article
• Electric field-induced fluorescence quenching in organic photoconductors  Academic Article
• Electric-field-induced fluorescence quenching in X-metal-free phthalocyanine: a probe of charge carrier photogeneration  Academic Article
• Electric-field-induced modulation of fluorescence from rhodamine 610 dye in a thin plastic film  Academic Article
• Electrochemical flow cell enabling operando probing of electrocatalyst surfaces by X-ray spectroscopy and diffraction  Academic Article
• Electrodeposition of alginic acid and composite films  Academic Article
• Electrodeposition of composite zinc oxide–chitosan films  Academic Article
• Electrodeposition of hyaluronic acid and hyaluronic acid–bovine serum albumin films from aqueous solutions  Academic Article
• Electrolyte effects in the adsorption and desorption of a cationic polyacrylamide on cellulose fibers  Academic Article
• Electromotive force measurements in liquid K–Te solutions with a potassium β alumina electrolyte  Academic Article
• Electron Compton scattering from methane and methane-d4  Conference Paper
• Electron Compton-like quasielastic scattering from H2, D2, and HD  Academic Article
• Electron Spin Resonance of Mn2+in α‐Sr2P2O7  Academic Article
• Electron beam characteristics inferred using experimental lens transmission through a pair of apertures  Academic Article
• Electron energy loss spectra of C60 and C70 fullerenes  Academic Article
• Electron energy-loss spectroscopy of surface plasmon activity in wrinkled gold structures  Academic Article
• Electron impact core excitation of molecules: non-dipole spectroscopy and generalized oscillator strengths  Conference Paper
• 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  Academic Article
• Electronegativity and redox reactions  Academic Article
• Electronic properties of Pb-I deficient lead halide perovskites  Academic Article
• Electrophoretic Deposition of Manganese Dioxide−Multiwalled Carbon Nanotube Composites for Electrochemical Supercapacitors  Academic Article
• Electrophoretic assembly of organic molecules and composites for electrochemical supercapacitors  Academic Article
• Electrophoretic deposition of TiO2 and composite TiO2–MnO2 films using benzoic acid and phenolic molecules as charging additives  Academic Article
• Electrophoretic deposition of TiO2 nanoparticles using organic dyes  Academic Article
• Electrophoretic deposition of chiral polymers and composites  Academic Article
• Electrophoretic deposition of composite chitosan–halloysite nanotube–hydroxyapatite films  Academic Article
• Electrophoretic deposition of graphene, carbon nanotubes and composite films using methyl violet dye as a dispersing agent  Academic Article
• Electrophoretic deposition of graphene, carbon nanotubes and composites using aluminon as charging and film forming agent  Academic Article
• Electrophoretic deposition of hydroxyapatite–CaSiO3–chitosan composite coatings  Academic Article
• Electrophoretic deposition of materials using humic acid as a dispersant and film forming agent  Academic Article
• Electrophoretic deposition of polyacrylic acid and composite films containing nanotubes and oxide particles  Academic Article
• Electrophoretic deposition of polymers and proteins for biomedical applications  Academic Article
• Electrophoretic deposition of polymethylmethacrylate and composites for biomedical applications  Academic Article
• Electrophoretic deposition of tannic acid–polypyrrolidone films and composites  Academic Article
• Electrophoretic nanotechnology of graphene–carbon nanotube and graphene–polypyrrole nanofiber composites for electrochemical supercapacitors  Academic Article
• Electrostatic interaction models for ion binding to humic substances  Conference Paper
• Electrostatic potentials of humic acid: Fluorescence quenching measurements and comparison with model calculations  Conference Paper
• Electrostatic stability and instability of N equal charges in a circle  Academic Article
• Elucidating the hard/soft acid/base principle: A perspective based on half-reactions  Academic Article
• Emergence of ordered network mesophases in kinetic pathways of order–order transition for linear ABC triblock terpolymers  Academic Article
• Empirical prediction of protein pKavalues with residue mutation  Academic Article
• Emulsion/Surface Interactions from Quiescent Quartz Crystal Microbalance Measurements with an Inverted Sensor  Academic Article
• End-to-end intramolecular quenching of aromatic ketone triplets in aqueous solutions of 2,6-di-(O-methyl)-cyclodextrins  Academic Article
• Endothermic freezing on heating and exothermic melting on cooling  Academic Article
• Enhanced capacitive performance of MnO 2 - multiwalled carbon nanotube electrodes, prepared using lauryl gallate dispersant  Academic Article
• Enhanced high-frequency molecular dynamics in the near-surface region of polystyrene thin films observed with β-NMR  Academic Article
• Enhanced photocatalytic degradation of dyes by TiO2 nanobelts with hierarchical structures  Academic Article
• Enhanced photoelectrochemical water splitting efficiency of hematite (α-Fe2O3)-Based photoelectrode by the introduction of maghemite (γ-Fe2O3) nanoparticles  Academic Article
• Enthalpy relaxation of glassy water  Academic Article
• Entropy change on the cooling and heating paths between liquid and glass and the residual entropy  Academic Article
• Entropy of buckminsterfullerene at 0 K  Academic Article
• Enzymatic transition states and inhibitor design from principles of classical and quantum chemistry  Conference Paper
• Equilibrium adsorption at crystal-melt interfaces in Lennard-Jones alloys  Academic Article
• Erratum: Dielectric properties of ice VII and ice VIII and the phase boundary between ice VI and VII [J. Chem. Phys. 61, 4292 (1974)]  Academic Article
• Erratum: Kinetics of crystallizing D2O water near 150 K by Fourier transform infrared spectroscopy and a comparison with the corresponding calorimetric studies on H2O water [J. Chem. Phys. 103, 545 (1995)]  Academic Article
• Erratum: Self‐consistent perturbation theory of nuclear spin‐coupling constants: Application to couplings involving fluorine  Academic Article
• Erratum: “An estimate for the Gibbs energy of amorphous solid waters and differences between the low-density amorph and glassy water” [J. Chem. Phys. 112, 8573 (2000)]  Academic Article
• Erratum: “Effect of mobile ions on the electric field needed to orient charged diblock copolymer thin films” [J. Chem. Phys. 143, 134902 (2015)]  Academic Article
• Erratum: “Intramolecular vibrational redistribution in aromatic molecules. I. Eigenstate resolved CH stretch first overtone spectra of benzene” [J. Chem. Phys. 113, 10583 (2000)]  Academic Article
• Erratum: “The Gibbs–Thomson effect and intergranular melting in ice emulsions: Interpreting the anomalous heat capacity and volume of supercooled water” [J. Chem. Phys. 107, 10154 (1997)]  Academic Article
• Erratum: “Thermodiffusion in multicomponent hydrocarbon mixtures: Experimental investigations and computational analysis” [J. Chem. Phys. 131, 114505 (2009)]  Academic Article
• Estimation of Solvent Diffusion Coefficients Using Molecular Dynamics Simulations  Academic Article
• Evaluating Formation and Growth Mechanisms of Silica Particles Using Fluorescence Anisotropy Decay Analysis  Academic Article
• Evidence for Structural Transformation in Liquid Octyl Alcohols from PVT Studies  Academic Article
• Evidence for a very slow transformation in ice VI at low temperatures  Academic Article
• Evidence for electric field-assisted dissociation of the excited singlet state into charge carriers in MEH–PPV  Academic Article
• Evidence for kinetic effects in the folding of large RNA molecules  Academic Article
• Evolution of protein interfaces in multimers and fibrils  Academic Article
• Evolution of vibrational properties during a macromolecule’s growth  Academic Article
• Exact ionization potentials from wavefunction asymptotics: The extended Koopmans’ theorem, revisited  Academic Article
• Excitation and concentration dependence of the luminescence of chrysene at 77°K  Academic Article
• Excited states deactivating exclusively through correlated electron tunneling  Academic Article
• Excluded volume effects in compressed polymer brushes: A density functional theory  Academic Article
• Expanding Role of Dopaminergic Inhibition in Hypercapnic Responses of Cultured Rat Carotid Body Cells: Involvement of Type II Glial Cells  Academic Article
• Experimental and theoretical studies of the (C 1s−1,π*)3Π state of CO: Momentum transfer dependence and vibrational structure  Academic Article
• Experimental and theoretical studies of the valence-shell dipole excitation spectrum and absolute photoabsorption cross section of hydrogen fluoride  Academic Article
• Experimental and theoretical studies of the valence-shell dipole excitation spectrum of molecular fluorine  Academic Article
• Experimental and theoretical study of S 2p and C 1s generalized oscillator strengths in CS2  Conference Paper
• Experimental and theoretical study of S 2p and C 1s spectroscopy in CS2  Conference Paper
• Experimental evidence for gaseous diaminocarbene H2NCNH2 and its radical cation  Academic Article
• Experimental evidence for the heat capacity maximum during a melt’s polymerization  Academic Article
• Extended energy loss fine structure in reflection electron energy loss spectra of Cu and Ni  Academic Article
• Extended fine structure of gases by inelastic electron scattering  Conference Paper
• Extending the ‘Grochala–Albrecht–Hoffmann approximation’ to the determination of the first excited state potential energy profile of a reaction step  Academic Article
• Extracellular Heat Shock Proteins as Therapeutic Targets and Biomarkers in Fibrosing Interstitial Lung Diseases  Academic Article
• Extraordinary Adhesion of Phenylboronic Acid Derivatives of Polyvinylamine to Wet Cellulose: A Colloidal Probe Microscopy Investigation  Academic Article
• Fabrication of Composite Films Containing Zirconia and Cationic Polyelectrolytes  Academic Article
• Fabrication of Mn3O4–carbon nanotube composites with high areal capacitance using cationic and anionic dispersants  Academic Article
• Facile Functionalization of PDMS Elastomer Surfaces Using Thiol–Ene Click Chemistry  Academic Article
• Facile Phenylboronate Modification of Silica by a Silaneboronate  Academic Article
• Factors Influencing the Size of PEO Complexes with a Tyrosine-Rich Polypeptide  Academic Article
• Factors influencing agricultural spray deposit structures on hydrophobic surfaces  Academic Article
• Factors influencing the adhesion of polystyrene spheres attached to pyrex by polyethyleneimine in aqueous solution  Academic Article
• Failure of the Weizsäcker kinetic energy functional for one-, two-, and three-electron distribution functions  Academic Article
• Far-UV laser flash photolysis in solution. A study of the chemistry of 1,1-dimethylsilene in hydrocarbon solvents  Academic Article
• Faraday Discussions  Journal
• Fast Marching Method for Calculating Reactive Trajectories for Chemical Reactions  Academic Article
• Fast density matrix-based partitioning of the energy over the atoms in a molecule consistent with the hirshfeld-I partitioning of the electron density  Academic Article
• Fast kinetics studies of the Lewis acid–base complexation of transient stannylenes with σ- and π-donors in solution  Academic Article
• Fast simulation of dynamic two-dimensional nuclear magnetic resonance spectra for systems with many spins or exchange sites  Academic Article
• Favorable adsorption of capped amino acids on graphene substrate driven by desolvation effect  Academic Article
• Favourable IFNL3 Genotypes Are Associated with Spontaneous Clearance and Are Differentially Distributed in Aboriginals in Canadian HIV-Hepatitis C Co-Infected Individuals  Academic Article
• Fermi-Amaldi model for exchange-correlation: atomic excitation energies from orbital energy differences  Academic Article
• Fiber deposition models in two and three spatial dimensions  Academic Article
• Fibrinogen and albumin adsorption from human blood plasma and from buffer onto chemically functionalized silica substrates  Conference Paper
• Fibrinogen dimensions at an interface: variations with bulk concentration, temperature, and pH  Academic Article
• Field‐Emission Study of the Adsorption and Decomposition of Ammonia on Tungsten  Academic Article
• Film deposition mechanisms and properties of optically active chelating polymer and composites  Academic Article
• Film thickness limits of a buckling-based method to determine mechanical properties of polymer coatings  Academic Article
• Finding minimum energy reaction paths on ab initio potential energy surfaces using the fast marching method  Academic Article
• Finite temperature grand canonical ensemble study of the minimum electrophilicity principle  Academic Article
• Flocculation of Polystyrene Latex by Polyacrylamide-Copolyethylene Glycol  Academic Article
• Flocculation of Polystyrene Latex with Mixtures of Poly(p-vinylphenol) and Poly(ethylene oxide)  Academic Article
• Flocculation with Poly(ethylene oxide)/Tyrosine-Rich Polypeptide Complexes  Academic Article
• Fluorescence Anisotropy in Studies of Solute Interactions with Covalently Modified Colloidal Silica Nanoparticles  Academic Article
• Fluorescence lifetimes of benzyl and deuterium-substituted benzyl radicals  Academic Article
• Fluorescence quantum yields and lifetimes of styrene at 298 and 77 K  Academic Article
• Fluorescence “turn-on” chemosensor for the selective detection of zinc ion based on Schiff-base derivative  Academic Article
• Fluorimetric detection of methylated DNA of Sept9 promoter by silver nanoclusters at intrastrand 6C-loop  Academic Article
• Fluorination effects on the inner-shell spectra of unsaturated molecules  Academic Article
• Foreword by Proceedings Editors  Academic Article
• Formation Energies of Antiphase Boundaries in GaAs and GaP: An ab Initio Study  Academic Article
• Formation of Tectocapsules by Assembly and Cross-linking of Poly(divinylbenzene-alt-maleic anhydride) Spheres at the Oil−Water Interface  Academic Article
• Forward and Backward Pericyclic Photochemical Reactions Have Intermediates in Common, Yet Cyclobutenes Break the Rules  Academic Article
• Four isomeric [C, H3, O2]+ ions  Academic Article
• Fractal growth in impurity‐controlled solidification in lipid monolayers  Academic Article
• Fractional electron number, temperature, and perturbations in chemical reactions  Academic Article
• Fractional nuclear charge approach to isolated anion densities for Hirshfeld partitioning methods  Academic Article
• From [10]Paracyclophane to Ferrocenophanones: The Search for Molecular Machines and Bio-Organometallic Anticancer Drugs  Academic Article
• Front cover  Academic Article
• Functional Group Distributions in Carboxylic Acid Containing Poly(N-isopropylacrylamide) Microgels  Academic Article
• Functional constructions with specified functional derivatives  Academic Article
• Functionalisation, separation and solvation: general discussion  Academic Article
• Further links between the maximum hardness principle and the hard/soft acid/base principle: insights from hard/soft exchange reactions  Academic Article
• Fuzzy atoms in molecules from Bregman divergences  Academic Article
• GSPE Inhibits HMGB1 Release, Attenuating Renal IR-Induced Acute Renal Injury and Chronic Renal Fibrosis  Academic Article
• General discussion  Academic Article
• General discussion  Academic Article
• General discussion  Academic Article
• General discussion  Academic Article
• Generalizations of the Hohenberg-Kohn theorem: I. Legendre Transform Constructions of Variational Principles for Density Matrices and Electron Distribution Functions  Academic Article
• Generalized Christoffel?Darboux formulae and the frontier Kohn?Sham molecular orbitals  Academic Article
• Generalized oscillator strength profiles for inner shell excitation of CO2 derived from variable angle electron energy loss spectroscopy  Conference Paper
• Generalized oscillator strengths for C 1s excitation of acetylene and ethylene  Academic Article
• Generalized oscillator strengths for inner-shell excitation of SF6 recorded with a high-performance electron energy loss spectrometer  Academic Article
• Generalized overlap amplitudes using the extended Koopmans’ theorem for Be  Academic Article
• Generation of the elusive methyl dioxophosphorane molecule, CH3P(O)2, by delayed dissociation of selected precursors  Academic Article
• Genome-Wide Identification and Expression Analysis of Udp-Glucuronosyltransferases in the Whitefly Bemisia Tabaci (Gennadius) (HemipterA: Aleyrodidae)  Academic Article
• Glass bead-bead collisions abrade adsorbed soft-shell polymeric nanoparticles leaving footprints  Academic Article
• Global and local reactivity descriptors based on quadratic and linear energy models forα,β-unsaturated organic compounds  Academic Article
• Glycerol–Silicone Elastomers as Active Matrices with Controllable Release Profiles  Academic Article
• Going beyond the three-state ensemble model: the electronic chemical potential and Fukui function for the general case  Academic Article
• Going viral: Designing bioactive surfaces with bacteriophage  Academic Article
• Good Cholesterol Gone Bad? HDL and COVID-19  Academic Article
• Grafting Acrylic Polymers from Flat Nickel and Copper Surfaces by Surface-Initiated Atom Transfer Radical Polymerization  Academic Article
• Hamilton-Jacobi equation for the least-action/least-time dynamical path based on fast marching method  Academic Article
• Heat capacity and entropy of an equilibrium liquid from Tg to 0 K, and examining the conjectures of an underlying thermodynamic transition  Academic Article
• Heat capacity of tetrahydrofuran clathrate hydrate and of its components, and the clathrate formation from supercooled melt  Academic Article
• Heat capacity of water in nanopores  Academic Article
• Hierarchical, self-similar structure in native squid pen  Academic Article
• High internal phase emulsion with double emulsion morphology and their templated porous polymer systems  Academic Article
• High resolution EELS measurements of CO adsorption on Pt/Al2O3 model catalysts via impact scattering  Academic Article
• High-temperature dielectric relaxation in nylon 12 and the effects of annealing and absorbed water  Academic Article
• Highly CO2/N2-Switchable Zwitterionic Surfactant for Pickering Emulsions at Ambient Temperature  Academic Article
• Highly Porous Poly(high internal phase emulsion) Membranes with “Open-Cell” Structure and CO2-Switchable Wettability Used for Controlled Oil/Water Separation  Academic Article
• Hirshfeld partitioning from non-extensive entropies  Academic Article
• Hirshfeld-E Partitioning: AIM Charges with an Improved Trade-off between Robustness and Accurate Electrostatics  Academic Article
• Hole nucleation in free-standing polymer membranes: the effects of varying molecular architecture  Academic Article
• How morphology and surface crystal texture affect thermal stability of a metallic nanoparticle: the case of silver nanobelts and pentagonal silver nanowires  Academic Article
• How pervasive is the Hirshfeld partitioning?  Academic Article
• How reliable is the hard–soft acid–base principle? An assessment from numerical simulations of electron transfer energies  Academic Article
• How to Compute the Fukui Matrix and Function for Systems with (Quasi-)Degenerate States  Academic Article
• Hybrid particle–field molecular dynamics simulation for polyelectrolyte systems  Academic Article
• Hydroxypropyl Guar−Borate Interactions with Tear Film Mucin and Lysozyme  Academic Article
• Hypochlorite activated poly(N-isopropylacrylamide)-core poly(N-isopropylmethacrylamide)-shell microgels—An oxidant with the potential to kill cells  Academic Article
• IOData : A python library for reading, writing, and converting computational chemistry file formats and generating input files  Academic Article
• Idempotent density matrix derived from a local potential V(r) in terms of HOMO and LUMO properties  Academic Article
• Imaging Hydrated Albumin on a Polystyrene−Poly(methyl methacrylate) Blend Surface with X-ray Spectromicroscopy  Academic Article
• Imaging of surfaces by means of secondary electrons  Academic Article
• Impact of Microgel Morphology on Functionalized Microgel−Drug Interactions  Academic Article
• Impact of a Hyaluronic Acid-Grafted Layer on the Surface Properties of Model Silicone Hydrogel Contact Lenses  Academic Article
• Impact of confinement on proteins concentrated in lithocholic acid based organic nanotubes  Academic Article
• Improved quantitative performance for a time-of-flight mass spectrometer using multi-ion coincidence detection and synchrotron light  Conference Paper
• Improved solubilities of PAHs by multi-component Gemini surfactant systems with different spacer lengths  Academic Article
• Improving catalytic converter performance by controlling the structural and redox properties of Zr-doped CeO2 nanorods supported Pd catalysts  Academic Article
• In Vitro Biotransformation of Two Human CYP3A Probe Substrates and Their Inhibition during Early Zebrafish Development  Academic Article
• In pursuit of negative Fukui functions: examples where the highest occupied molecular orbital fails to dominate the chemical reactivity  Academic Article
• In pursuit of negative Fukui functions: molecules with very small band gaps  Academic Article
• In situ neutron reflectometry investigation of gold-chemisorbed PEO layers of varying chain density: Relationship of layer structure to protein resistance  Academic Article
• In situ x-ray diffraction studies of alkyl quaternary ammonium montmorillonite in a CO2 environment  Academic Article
• Incorrect diatomic dissociation in variational reduced density matrix theory arises from the flawed description of fractionally charged atoms  Academic Article
• Indices for predicting the quality of leaving groups  Conference Paper
• Influence of Grafting Point Distribution on the Surface Structures of Y-Shaped Polymer Brushes in Solution  Academic Article
• Influence of Hydrophobic Cross-Linkers on Carboxybetaine Copolymer Stimuli Response and Hydrogel Biological Properties  Conference Paper
• Influence of Local Environment on Inner Shell Excitation Spectra, Studied by Electron and X-ray Spectroscopy and Spectromicroscopy  Academic Article
• Influence of Particle Size on the Binding Activity of Proteins Adsorbed onto Gold Nanoparticles  Academic Article
• Influence of Pseudocolloid Formation of Neptunium on its Migration in Geosphere  Academic Article
• Influence of anionic and non-ionic surfactants on nanoparticle synthesis by solvent-free extrusion emulsification  Academic Article
• Influence of chemical structure of bile acid dispersants on electrophoretic deposition of poly(vinylidene fluoride) and composites  Academic Article
• Influence of electron correlation and degeneracy on the Fukui matrix and extension of frontier molecular orbital theory to correlated quantum chemical methods  Academic Article
• Influence of neutron and heavy-ion irradiation on EPR spectra of CuGeO3  Conference Paper
• Influence of particle size on solid solution formation and phase interfaces in Li0.5FePO4 revealed by 31P and 7Li solid state NMR spectroscopy  Academic Article
• Information Theory, the Shape Function, and the Hirshfeld Atom  Academic Article
• Information theoretic properties from the quantum theory of atoms in molecules  Academic Article
• Infrared double resonance spectroscopy of V‐T, R relaxation of HF(v=1): Direct measurement of the high‐J populations  Academic Article
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• Inner and valence shell electronic excitation of dimethyl sulfoxide by electron energy loss and photoabsorption spectroscopies  Academic Article
• Inner shell electron energy loss studies of HCN and C2N2  Academic Article
• Inner shell excitation and ionization of the monohalobenzenes  Academic Article
• Inner shell excitation of CH 3F, CH 3Cl, CH 3Br and CH 3I by 2.5 keV electron impact  Academic Article
• Inner shell excitation of SF6 by 2.5 keV electron impact  Academic Article
• Inner shell excitation of glycine, glycyl-glycine, alanine and phenylalanine  Conference Paper
• Inner shell excitation of thiophene and thiolane: Gas, solid, and monolayer states  Academic Article
• Inner shell excitation spectroscopy of molecules using inelastic electron scattering  Academic Article
• Inner shell excitation spectroscopy of transient molecules: HBS, HBO, and H3B3O3  Academic Article
• Inner shell spectroscopy of the carbon—sulfur bond  Academic Article
• Inner- and valence-shell excitation of SF4 studied by photoabsorption and electron energy loss spectroscopy  Academic Article
• Inner-shell electron energy loss spectroscopy of organometallic compounds  Conference Paper
• Inner-shell electron energy-loss spectroscopy of SF6 at very high momentum transfer  Academic Article
• Inner-shell excitation and EXAFS-type phenomena in the chloromethanes  Academic Article
• Inner-shell excitation of PF3, PCl3, PCl2CF3, OPF3 and SPF3  Academic Article
• Inner-shell excitation of formaldehyde, acetaldehyde and acetone studied by electron impact  Academic Article
• Inner-shell excitation of gas phase carbonates and α,γ-dicarbonyl compounds  Academic Article
• Inner-shell excitation of η5-C5H5Co(CO)2 and related compounds studied by gas phase electron energy loss spectroscopy  Academic Article
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• Inner-shell spectroscopies of solid and gaseous alkylidyne tricobalt nonacarbonyl complexes  Academic Article
• Inner-shell spectroscopy of SF4: theory and experiment  Academic Article
• Inner-shell spectroscopy of compounds containing Si-Si bonds: is there a localised, low-energy Si-Si resonance?  Academic Article
• Inner‐shell excitations in weak‐bond molecules  Academic Article
• Instability and thermal conductivity of pressure-densified and elastically altered orientational glass of Buckminsterfullerene  Academic Article
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• Interaction of O2 with Pt(100)  Academic Article
• Interaction of Surfactants with Poly(N-isopropylacrylamide) Microgel Latexes  Academic Article
• Interaction of antithrombin III in purified solution and in plasma with insoluble modified polystyrene  Academic Article
• Interaction of fibrinogen with solid surfaces of varying charge and hydrophobic—hydrophilic balance  Academic Article
• Interaction of fibrinogen with solid surfaces of varying charge and hydrophobic—hydrophilic balance  Academic Article
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• Interactions of Hydrophobically Modified Polyvinylamine with Pluronic Triblock Copolymer Micelles  Academic Article
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• Intermolecular charge transfer in molecular crystals  Academic Article
• International Journal of Chemical Kinetics  Journal
• International Journal of Molecular Sciences  Journal
• International Journal of Quantum Chemistry  Journal
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• Interpolating Hamiltonians in chemical compound space  Academic Article
• Interpolation of property-values between electron numbers is inconsistent with ensemble averaging  Academic Article
• Intramolecular motion in the tert-butyl radical as studied by muon spin rotation and level-crossing spectroscopy  Academic Article
• Intramolecular vibrational redistribution in aromatic molecules. I. Eigenstate resolved CH stretch first overtone spectra of benzene  Academic Article
• Intrinsic mobility of molecular glasses  Academic Article
• Introduction to the Special Issue on Advances in Vacuum Ultraviolet and X-ray Physics  Academic Article
• Introduction to the special issue on scattering, coincidence and absorption studies of molecules  Academic Article
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• Investigating Autism-Related Symptoms in Children with Prader-Willi Syndrome: A Case Study  Academic Article
• Investigating electrochemical removal of bacterial biofilms from stainless steel substrates  Academic Article
• 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)  Academic Article
• Investigation of coordination changes in substituted transition-metal oxides by K-edge XANES: Beyond the pre-edge  Academic Article
• Investigation of splashing phenomena during the impact of molten sub-micron gold droplets on solid surfaces  Academic Article
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• Ionic fragmentation of C 1s excited and ionized formic acid  Academic Article
• Ionic fragmentation of carbon 1s excited metallocenes  Academic Article
• Ionic fragmentation of inner shell excited states of CO 2 and N 2 O  Academic Article
• Ionic fragmentation of inner-shell excited molecules  Conference Paper
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• Isomeric sensitivity of the C 1s spectra of xylenes  Academic Article
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• Isotope effect on the glass transition and crystallization of hyperquenched glassy water  Academic Article
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• K-shell excitation of HCN by electron energy loss spectroscopy  Academic Article
• K-shell excitation spectra of CO, N2 and O2  Academic Article
• Kinetic and electron-electron energies for convex sums of ground state densities with degeneracies and fractional electron number  Academic Article
• Kinetic coefficient of steps at the Si(111) crystal-melt interface from molecular dynamics simulations  Academic Article
• Kinetic oscillations in oxidation of CO over Pt(100): A study by Rutherford backscattering, nuclear microanalysis, LEED, and work function techniques  Academic Article
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• K‐shell shape resonances and intramolecular bond lengths. Comments on ‘‘The relationship between shape resonances and bond lengths’’  Academic Article
• K‐shell spectroscopy of Ar clusters  Academic Article
• Langmuir  Journal
• Laser determinations of ‘‘hot band’’ quantum yields: Br*(2P1/2) formation in the continuum absorption of Br2 at 510–550 nm  Academic Article
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• Liquid dewetting under a thin elastic film  Academic Article
• Local and linear chemical reactivity response functions at finite temperature in density functional theory  Academic Article
• Local and nonlocal counterparts of global descriptors: the cases of chemical softness and hardness  Academic Article
• Local chemical potential, local hardness, and dual descriptors in temperature dependent chemical reactivity theory  Academic Article
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• Local kinetic energy and local temperature in the density-functional theory of electronic structure  Academic Article
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• Localized relaxation’s strength and its mimicry of glass-softening thermodynamics  Academic Article
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• Long time wave packet dynamics from energy eigenfunctions: Nonuniform energy resolution via adaptive bisection fast Fourier transformation  Academic Article
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• Luminescence of benzonitrile, monodeuterobenzonitriles, and perdeuterobenzonitrile at 77°K in polycrystalline matrices  Academic Article
• Lysozyme-stabilized gold nanoclusters as a novel fluorescence probe for cyanide recognition  Academic Article
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• Measurement of protein adsorption to gold surface by radioiodination methods: suppression of free iodide sorption  Academic Article
• Measurement of protein adsorption to metals using radioiodination methods: a caveat  Academic Article
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• Mechanisms of radiation-induced surface composition modification in VCr alloys at high and low temperature  Academic Article
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• Microvesicles Contribute to the Bystander Effect of DNA Damage  Academic Article
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• Modifying thermal transport in electrically conducting polymers: Effects of stretching and combining polymer chains  Academic Article
• Molecular Orbital Theory for Infinite Systems: Hydrogen‐Bonded Molecular Crystals  Academic Article
• Molecular Physics  Journal
• Molecular Simulation  Journal
• Molecular Structure of Interfacial Human Meibum Films  Academic Article
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• Molecular dynamics modeling of lithium ion intercalation induced change in the mechanical properties of LixMn2O4  Academic Article
• Molecular environment effects on polymerization rates in diepoxide–binary amines compositions by dielectric studies  Academic Article
• Molecular kinetics during the growth of the macromolecule poly(di-2-hydroxypropyl ether of bisphenol-A–n-hexylamine) studied by dielectric spectroscopy  Academic Article
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• Molecular orbital studies on ice-II  Academic Article
• Molecular orbital theory for infinite molecular aggregates: Application to idealized hexagonal and cubic ices  Academic Article
• Molecular orbital theory for nonregular polymer chains: Distortions of an infinite chain of hydrogen molecules  Academic Article
• Molecular orbital theory of nuclear spin coupling constants  Academic Article
• Molecular simulation for predicting the rheological properties of polymer melts  Conference Paper
• Molecular simulation of thermal transport across hydrophilic interfaces  Academic Article
• Molecular simulations of thermal transport across interfaces: solid–vapour and solid–solid  Academic Article
• Molecular weight dependence of near surface dynamical mechanical properties of polymers  Academic Article
• Molecular‐Orbital Theory for Infinite Systems: Regular Polymer Chains  Academic Article
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• Near infrared 3ν2 overtone band of H+3  Academic Article
• Nearly Monodisperse Silica Microparticles Form in Silicone (Pre)elastomer Mixtures  Academic Article
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• New strategy of nanolithographyvia controlled block copolymerself-assembly  Academic Article
• Newton trajectories for finding stationary points on molecular potential energy surfaces  Academic Article
• Nine questions on energy decomposition analysis  Academic Article
• Niobium pentoxide and hydroxyapatite particle loaded electrospun polycaprolactone/gelatin membranes for bone tissue engineering  Academic Article
• Non-empirical molecular orbital theory of the electronic structure of molecular crystals  Academic Article
• Non-exponential nature of calorimetric and other relaxations: Effects of 2 nm-size solutes, loss of translational diffusion, isomer specificity, and sample size  Academic Article
• Non-exponential relaxation, fictive temperatures, and dispersive kinetics in the liquid-glass-liquid transition range of acetaminophen, sulfathiazole, and their mixtures  Academic Article
• Non-normal Lanczos methods for quantum scattering  Academic Article
• Nonempirical molecular orbital calculations for hydrogen bonded molecular solids: Molecular dipole and quadrupole moments for solid HF and HCl  Academic Article
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• Nonequilibrium molecular dynamics simulation of pressure-driven water transport through modified CNT membranes  Academic Article
• Nonequilibrium molecular dynamics simulation of water transport through carbon nanotube membranes at low pressure  Academic Article
• Nonstatistical inversion dynamics of T‐shaped Ar3  Academic Article
• Nonstatistical inversion dynamics of T‐shaped Ar3. II. Separatrix transition states  Academic Article
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• Note: Molecular architecture dependent hydrogen-bonded motifs, entropy change, and dielectric permittivity of alcohols  Academic Article
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• Nuclear Magnetic Resonance Study of V2O5  Academic Article
• Nuclear Spin Conversion in CH4by Neutron Scattering  Academic Article
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• Numerical simulation of phase separation coupled with crystallization  Academic Article
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• On the Formation of Colloidally Dispersed Phase-Separated Poly(N-isopropylacrylamide)  Academic Article
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• On the applicability of local softness and hardness  Academic Article
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• On the electronegativity nonlocality paradox  Academic Article
• On the entropy equations for a liquid’s relaxation time at high pressures  Academic Article
• On the evolution of relaxation processes during the formation of a macromolecule  Academic Article
• On the glassy and supercooled liquid states of a common medicament: Aspirin  Academic Article
• On the importance of the “density per particle” (shape function) in the density functional theory  Academic Article
• On the impossibility of unambiguously selecting the best model for fitting data  Academic Article
• On the joint treatment of the experimental data on the temperature dependences of heat capacities and enthalpies  Academic Article
• On the many-center problem for inverse square potentials  Academic Article
• On the multi-reference nature of plutonium oxides: PuO22+, PuO2, PuO3 and PuO2(OH)2  Academic Article
• On the nonlinear variation of dc conductivity with dielectric relaxation time  Academic Article
• On the notion of “1∕f noise” and data analysis for glassy water  Academic Article
• On the origin of the heat capacity feature of annealed ices and ice clathrates, and interpreting water’s diffusivity in terms of the entropy  Academic Article
• On the state of water in 2.4 nm cylindrical pores of MCM from dynamic and normal specific heat studies  Academic Article
• On the use of relaxation times for comparing ultraviscous liquid dynamics  Academic Article
• On the λ-state of nitrogen on tungsten surfaces  Academic Article
• On using the anisotropy in the thermal resistance of solid–fluid interfaces to more effectively cool nano-electronics  Academic Article
• On-Line Particle Diameter for Poly(Vinyl Acetate) Latex Using Specific Turbidity Method  Academic Article
• One-step preparation of gold nanovectors using folate modified polyethylenimine and their use in target-specific gene transfection  Academic Article
• Optimization of analysis of soft X-ray spectromicroscopy at the Ca 2p edge  Academic Article
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• Optochemical Organization in a Spatially Modulated Incandescent Field: A Single-Step Route to Black and Bright Polymer Lattices  Academic Article
• Orbital energies and nuclear forces in DFT : Interpretation and validation  Academic Article
• Ordered alloy films of Ni and Mn grown on Ni(111)/W(110)  Academic Article
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• Organic photovoltaics and energy: general discussion  Academic Article
• Orientation polarization from faster motions in the ultraviscous and glassy diethyl phthalate and its entropy  Academic Article
• Oriented crystallization of ultra-thin (2 nm) gold nanoplatelets inside a reactive hydrophobic polymeric matrix  Academic Article
• Origin of epitaxies between ordered phases of block copolymers  Academic Article
• Origin of the enthalpy features of water in 1.8 nm pores of MCM-41 and the large Cp increase at 210 K  Academic Article
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• Oxygen and Carbon Dioxide Dual Gas-Responsive and Switchable Microgels Prepared from Emulsion Copolymerization of Fluoro- and Amino-Containing Monomers  Academic Article
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• Particle sizes and electrophoretic mobilities of poly(N-isopropylacrylamide) latex  Academic Article
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• Partitioning of ethanol into lipid membranes and its effect on fluidity and permeability as seen by X-ray and neutron scattering  Academic Article
• Partitioning of the molecular density matrix over atoms and bonds  Academic Article
• Passivation of Plasmonic Colors on Bulk Silver by Atomic Layer Deposition of Aluminum Oxide  Academic Article
• Patchy nanoparticles self-assembled from linear triblock copolymers under spherical confinement: a simulated annealing study  Academic Article
• Pathways connecting two opposed bilayers with a fusion pore: a molecularly-informed phase field approach  Academic Article
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• Phase behaviors and ordering dynamics of diblock copolymer self-assembly directed by lateral hexagonal confinement  Academic Article
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• Phase transition and entropy of amorphous ices  Academic Article
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• Photochemistry of benzophenone in micelles. Phosphorescence emission from aromatic ketones in micellar solution  Academic Article
• Photoelectron spectroscopy and density functional calculations of FenBO2− clusters  Academic Article
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• Photophysical properties of dibenzotropylium cation incorporated within acidic ZSM-5 zeolite  Academic Article
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• Physical Chemistry Chemical Physics  Journal
• Physico-chemical aspects of dielectric and thermodynamic changes during high-temperature polymerization and their technical use  Academic Article
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• Plasmonics  Journal
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• Preface  Conference Paper
• Preface  Chapter
• Preface  Academic Article
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• Preparation of N2/CO2 Triggered Reversibly Coagulatable and Redispersible Latexes by Emulsion Polymerization of Styrene with a Reactive Switchable Surfactant  Academic Article
• Pressure-induced collapse of ice clathrate and hexagonal ice mixtures formed by freezing  Academic Article
• Preventing the release of copper chlorophyllin from crop spray deposits on hydrophobic surfaces  Academic Article
• Prevention of Thrombogenesis from Whole Human Blood on Plastic Polymer by Ultrathin Monoethylene Glycol Silane Adlayer  Academic Article
• Principal characteristics of a bubble formation on a horizontal downward facing surface  Academic Article
• ProNGF, but Not NGF, Switches from Neurotrophic to Apoptotic Activity in Response to Reductions in TrkA Receptor Levels  Academic Article
• Probing local structures of siliceous zeolite frameworks by solid-state NMR and first-principles calculations of 29Si–O–29Si scalar couplings  Academic Article
• Probing platinum degradation in polymer electrolyte membrane fuel cells by synchrotron X-ray microscopy  Academic Article
• Probing the Hydration of Ultrathin Antifouling Organosilane Adlayers using Neutron Reflectometry  Academic Article
• Probing the Local Structure of Pure Ionic Liquid Salts with Solid- and Liquid-State NMR  Academic Article
• Progress in Surface Science  Journal
• Projected seniority-two orbital optimization of the antisymmetric product of one-reference orbital geminal  Academic Article
• Properties of Poly(N-isopropylacrylamide)-Grafted Colloidal Silica  Academic Article
• Proposed New Mechanism for the Decomposition of Ammonia on Tungsten  Academic Article
• Protein Adsorption and Cell Adhesion/Detachment Behavior on Dual-Responsive Silicon Surfaces Modified with Poly(N-isopropylacrylamide)-block-polystyrene Copolymer  Academic Article
• Protein Resistance of Surfaces Prepared by Sorption of End-Thiolated Poly(ethylene glycol) to Gold:  Effect of Surface Chain Density  Academic Article
• Protein repellent polyurethane-urea surfaces by chemical grafting of hydroxyl-terminated poly(ethylene oxide): effects of protein size and charge  Academic Article
• Protein resistant polyurethane surfaces by chemical grafting of PEO: amino-terminated PEO as grafting reagent  Academic Article
• Protein-Based Aqueous−Multiphasic Systems  Academic Article
• Protein-Resistant Poly(ethylene oxide)-Grafted Surfaces:  Chain Density-Dependent Multiple Mechanisms of Action  Academic Article
• 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  Academic Article
• Protein−Silicone Interactions:  How Compatible Are the Two Species?  Academic Article
• Protein−Silicone Synergism at Liquid/Liquid Interfaces  Academic Article
• Pulsed photoconductivity action spectra of β‐metalfree phthalocyanine thin films  Academic Article
• Quantifying Surface Coverage of Colloidal Silica by a Cationic Peptide Using a Combined Centrifugation/Time-Resolved Fluorescence Anisotropy Approach  Academic Article
• Quantitative auger electron analysis of titanium nitrides  Academic Article
• Quantitative structural determination using spin-polarized low-energy electron diffraction rotation curves: W(110)  Academic Article
• Quantum Decay at Long Times  Chapter
• Quantum topological resolution of catalyst proficiency  Academic Article
• Quartz crystal microbalance study of protein adsorption kinetics on poly(2-hydroxyethyl methacrylate)  Academic Article
• Quasi-Newton parallel geometry optimization methods  Academic Article
• Quasi-elastic electron scattering from atoms and molecules  Conference Paper
• Quasielastic electron scattering from methane, methane-d4, methane-d2, ethylene, and 2-methylpropane  Academic Article
• Quenching Studies of Hydrophobically-Modified Poly(N-isopropylacrylamides)  Academic Article
• Radiation damage in soft X-ray microscopy  Academic Article
• Radiation damage yields across the carbon 1s excitation edge  Academic Article
• Radiationless Transitions and Deuterium Effect on Fluorescence Lifetimes of Some Aromatic Hydrocarbons  Academic Article
• Radiationless Transitions and Deuterium Effect on Luminescence of Some Aromatics  Academic Article
• Raman spectra of tetrathiofulvalene (TTF)  Academic Article
• Random and Graft Cationic Polyacrylamide Microgel Flocculants  Academic Article
• Rationalization of Diels–Alder reactions through the use of the dual reactivity descriptor Δf(r)  Academic Article
• Reactivity indicators for degenerate states in the density-functional theoretic chemical reactivity theory  Academic Article
• Real time dielectric spectroscopy and bond connectivity during polymerization of stoichiometric and amine-rich, diepoxide–diamine compositions  Academic Article
• Real-space self-consistent mean-field theory study of ABC star triblock copolymers  Academic Article
• ReaxFF Molecular Dynamics Simulation for the Graphitization of Amorphous Carbon: A Parametric Study  Academic Article
• Recombination Lifetime of Laser‐Stimulated Recombination Luminescence in a Rigid Organic Solution  Academic Article
• Regulating block copolymer phases via selective homopolymers  Academic Article
• Relating Redox Properties of Polyvinylamine-g-TEMPO/Laccase Hydrogel Complexes to Cellulose Oxidation  Academic Article
• Relationship between spatial structure and pharmacological activity of a series of ?-adrenomimetics  Academic Article
• Relationships between the third-order reactivity indicators in chemical density-functional theory  Academic Article
• Relative reactivity of arsenic and gallium dimers and backbonds during the adsorption of molecular oxygen on GaAs(100)(6×6)  Academic Article
• Relativistic (SR‐ZORA) quantum theory of atoms in molecules properties  Academic Article
• Relaxation and crystallization of water in a hydrogel  Academic Article
• Relaxation during polymerization on slow heating and the vibrational heat capacity of the polymers  Academic Article
• Relaxation rates in chaotic and quasiperiodic systems  Academic Article
• Relaxation strength of localized motions in D-sorbitol and mimicry of glass-softening thermodynamics  Academic Article
• Relaxation time and elasticity during polymerization with DER 332  Academic Article
• Relaxations and nano-phase-separation in ultraviscous heptanol-alkyl halide mixture  Academic Article
• Removal of Cd2+ from synthetic wastewater using micellar-enhanced ultrafiltration with hollow fiber membrane  Academic Article
• Reorientation phenomena in imidazolium methyl sulfonate as probed by advanced solid-state NMR  Academic Article
• 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  Academic Article
• Reply to “on the interpretation of level-crossing resonance results for the muonated ethyl radical”  Academic Article
• Research on Chemical Intermediates  Journal
• Residual dipolar coupling in the CP/MAS nuclear magnetic resonance spectra of spin-1/2 nuclei coupled to quadrupolar nuclei application of floquet theory  Academic Article
• Resonances in the K shell excitation spectra of benzene and pyridine: Gas phase, solid, and chemisorbed states  Academic Article
• Response to “Comment on ‘Kohn–Sham exchange-correlation potentials from second-order reduced density matrices’” [J. Chem. Phys. 145, 037101 (2016)]  Academic Article
• Response to “Reply to the ‘Comment on “Cholesterol Solubility Limit in Lipid Membranes probed by Small Angle Neutron Scattering and MD Simulations by Ursula Perez-Salas, Soft Matter, 2014, 10, 9313–9317”’”  Academic Article
• Reversal in the dielectric relaxation time during polymerization: Thermal energy compensation on macromolecular growth  Academic Article
• Reversible Flocculation with Hydroxypropyl Guar−Borate, A Labile Anionic Polyelectrolyte  Academic Article
• Revisiting the definition of local hardness and hardness kernel  Academic Article
• Revisiting the definition of the electronic chemical potential, chemical hardness, and softness at finite temperatures  Academic Article
• Richardson–Gaudin mean-field for strong correlation in quantum chemistry  Academic Article
• Risk Factors for Unhealthy Weight Gain and Obesity among Children with Autism Spectrum Disorder  Academic Article
• Roughening of Gold Atomic Steps Induced by Interaction with Tetrahydrofuran  Academic Article
• SCI: a robust and reliable density-based descriptor to determine multiple covalent bond orders  Academic Article
• SERS-active Ag/Au bimetallic nanoalloys on Si/SiOx  Academic Article
• SOFT X-RAY MICROSCOPY OF SOFT MATTER — HARD INFORMATION FROM TWO SOFTS  Conference Paper
• STRUCTURE OF CHEMICALLY PREPARED PASSIVATION LAYERS ON SINGLE CRYSTAL SEMICONDUCTOR SURFACES  Conference Paper
• SURFACE STUDIES BY CORE-EXCITATION REFLECTION ELECTRON ENERGY LOSS SPECTROSCOPY  Conference Paper
• Salting-out aided dispersive extraction of Mn3O4 nanoparticles and carbon nanotubes for application in supercapacitors  Academic Article
• Saturation coverage of deuterium on Ni(110)  Academic Article
• Scaling behavior of polyelectrolytes and polyampholytes: Simulation by an ensemble growth method  Academic Article
• Scaling properties of information-theoretic quantities in density functional reactivity theory  Academic Article
• Searching for spontaneous magnetic order in an organic ferromagnet. μSR studies of β-phase p-NPNN  Academic Article
• Selective adsorption of protein on polymer surfaces studied by soft X-ray photoemission electron microscopy  Conference Paper
• Self consistent field perturbation theory for Frenkel and charge transfer states of hydrogen bonded crystals  Academic Article
• Self-assembled morphologies of ABA triblock copolymer brushes in selective solvents  Academic Article
• Self-assembled morphologies of diblock copolymers confined in nanochannels: Effects of confinement geometry  Academic Article
• Self-assembly of block copolymers  Academic Article
• Self-assembly of diblock copolymers confined in cylindrical nanopores  Academic Article
• Self-assembly of diblock copolymers under confinement  Academic Article
• Self-assembly of grafted Y-shaped ABC triblock copolymers in solutions  Academic Article
• Self-consistent field theory of polymer-ionic molecule complexation  Academic Article
• Self‐Consistent Perturbation Theory of Nuclear Spin‐Coupling Constants: Application to Couplings Involving Carbon and Fluorine  Academic Article
• Self‐quenching of nitrobenzoxadiazole labeled phospholipids in lipid membranes  Academic Article
• Semiclassical localization in a one‐dimensional random analytic potential  Academic Article
• Semiempirical Molecular‐Orbital Theory of Molecular Spectra. II. Approximate Open‐Shell Theory  Academic Article
• Semiempirical approach to the problem of the radiative lifetime of the excitedF-color center  Academic Article
• Separation of plasmid DNA isoforms by highly converging flow through small membrane pores  Academic Article
• Shape variation of micelles in polymer thin films  Academic Article
• Shift equations iteration solution to n-level close coupled equations, and the two-level nonadiabatic tunneling problem revisited  Academic Article
• Short range ballistic motion in fluid lipid bilayers studied by quasi-elastic neutron scattering  Academic Article
• Should negative electron affinities be used for evaluating the chemical hardness?  Academic Article
• 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  Academic Article
• Si core-level excitation of hexamethyldisilane studied by synchrotron radiation and multiple-scattering X α calculation  Academic Article
• Silicone Microemulsion Structures Are Maintained During Polymerization with Reactive Surfactants  Academic Article
• Silicone foams stabilized by surfactants generated in situ from allyl-functionalized PEG  Academic Article
• Silicone stabilized poly(methyl methacrylate) nonaqueous latex  Academic Article
• Silicone stabilized poly(methyl methacrylate) nonaqueous latexes  Academic Article
• Silicone-modified starch/protein microparticles: protecting biopolymers with a hydrophobic coating  Academic Article
• Silicone−Protein Films:  Establishing the Strength of the Protein−Silicone Interaction  Academic Article
• Silicone−Protein Interaction at the Interface between a Functional Silicone and a Protein/Starch Microparticle  Academic Article
• Simple and inexpensive perturbative correction schemes for antisymmetric products of nonorthogonal geminals  Academic Article
• Simplification through complexity: the role of Ni-complexes in catalysed diyne–cyclobutanone [4+2+2] cycloadditions, a comparative DFT study  Academic Article
• Simulated Annealing Study of Diblock Copolymer Thin Films Confined between Two Homogeneous Surfaces  Academic Article
• Simulated annealing study of asymmetric diblock copolymer thin films  Academic Article
• Simulated annealing study of morphological transitions of diblock copolymers in solution  Academic Article
• Simulation of ionic diffusion in solid polymer electrolytes with correlated chain motion  Academic Article
• Simulation of many-spin system dynamics via sparse matrix methodology  Academic Article
• Simulations reveal the role of composition into the atomic-level flexibility of bioactive glass cements  Conference Paper
• Simultaneous pH and Temperature Measurements Using Pyranine as a Molecular Probe  Academic Article
• Single-wall carbon nanotubes synthesis by means of UV laser vaporization  Academic Article
• Singlet ground state actinide chemistry with geminals  Academic Article
• Singularities in the lineshape of a second-order perturbed quadrupolar nucleus and their use in data fitting  Academic Article
• Singularities in the lineshape of a second-order perturbed quadrupolar nucleus. The magic-angle spinning case  Academic Article
• Slope to intercept ratio of low-field photogeneration efficiency in β-metal-free phthalocyanine  Academic Article
• Small-scale structure in fluid cholesterol–lipid bilayers  Academic Article
• Smooth models for the Coulomb potential  Academic Article
• Sodium deoxycholate as a versatile dispersing and coating-forming agent: A new facet of electrophoretic deposition technology  Academic Article
• Sodium dodecyl sulfate binding to poly(N-isopropylacrylamide) microgel latex studied by isothermal titration calorimetry  Conference Paper
• Soft Confinement-Induced Morphologies of Diblock Copolymers  Academic Article
• Soft Matter  Journal
• Soft X-ray microscopy and spectroscopy at the molecular environmental science beamline at the Advanced Light Source  Academic Article
• Soft X-ray spectromicroscopy and ptychography  Academic Article
• Soft X-ray spectromicroscopy development for materials science at the Advanced Light Source  Academic Article
• Soft X-ray spectromicroscopy of biological and synthetic polymer systems  Conference Paper
• Soft polymer magnetic nanocomposites: microstructure patterning by magnetophoretic transport and self-assembly  Academic Article
• Solid State Nuclear Magnetic Resonance  Journal
• Solubility of cholesterol in lipid membranes and the formation of immiscible cholesterol plaques at high cholesterol concentrations  Academic Article
• Sorption of neptunium on bentonite and its migration in geosphere  Academic Article
• Sorption of nonylphenol on Na-Montmorillonite  Conference Paper
• Spatially resolved surface valence gradient and structural transformation of lithium transition metal oxides in lithium-ion batteries  Academic Article
• Specific heat of hydrated lysozyme, water's contribution to its dynamics, and criteria for glass formation of biomaterials  Academic Article
• Specific heat relaxation of an alcohol and implications for dielectric comparison  Academic Article
• 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  Academic Article
• Spike effects in heavy-ion sputtering of Ag, Au and Pt thin films  Academic Article
• Spin-polarized angle-resolved photoemission from the (110) surface of platinum  Academic Article
• Spontaneous decrease in the heat capacity of a glass  Academic Article
• Spontaneous liquifaction of isomerizable molecular crystals  Academic Article
• Spontaneous transformation of water’s high-density amorph and a two-stage crystallization to ice VI at 1 GPa: A dielectric study  Academic Article
• Spontaneously Formed Unilamellar Vesicles with Path-Dependent Size Distribution  Academic Article
• Spontaneously Forming Ellipsoidal Phospholipid Unilamellar Vesicles and Their Interactions with Helical Domains of Saposin C  Academic Article
• Stability conditions for density functional reactivity theory: An interpretation of the total local hardness  Academic Article
• Stability of ice XII relative to ice V and ice VI at high pressures  Academic Article
• Stability of the Frank–Kasper σ-phase in BABC linear tetrablock terpolymers  Academic Article
• Stabilization of Lipid Membranes through Partitioning of the Blood Bag Plasticizer Di-2-ethylhexyl phthalate (DEHP)  Academic Article
• Stabilization of α-Chymotrypsin and Lysozyme Entrapped in Water-in-Silicone Oil Emulsions  Academic Article
• State of water at 136 K determined by its relaxation time  Academic Article
• Static magnetic fields enhance lipid order in native plant plasma membrane  Academic Article
• Statistical dynamical theory of isomerization  Academic Article
• Statistical dynamics and kinetics of unimolecular processes  Academic Article
• Statistical dynamics of classical systems: A self-consistent field approach  Academic Article
• Steric interaction and thermodynamic functions of the internal rotation of alkyl substituents with a cyclohexane ring  Academic Article
• Steric self-assembly of laterally confined organic semiconductor molecule analogues  Academic Article
• Stockholder projector analysis: A Hilbert-space partitioning of the molecular one-electron density matrix with orthogonal projectors  Academic Article
• Stoichiometrically controlled production of bimetallic Gold-Silver alloy colloids using micro-alga cultures  Academic Article
• Strain-effect for controlled growth mode and well-ordered structure of quaterrylene thin films  Academic Article
• Strategies for computing chemical reactivity indices  Academic Article
• Strategies for improving electrophoresis data from the Coulter DELSA  Academic Article
• Strategies for liquid-liquid extraction of oxide particles for applications in supercapacitor electrodes and thin films  Academic Article
• Streaming potential sensing in paper-based microfluidic channels  Academic Article
• Structural Properties of Inverted Hexagonal Phase: A Hybrid Computational and Experimental Approach  Academic Article
• Structural Variations in Hybrid All-Nanoparticle Gibbsite Nanoplatelet/Cellulose Nanocrystal Multilayered Films  Academic Article
• Structural and magnetic characterization of thin iron films on a tungsten (001) substrate  Academic Article
• Structural fluctuations and orientational glass of levoglucosan—High stability against ordering and absence of structural glass  Academic Article
• Structural relaxation and thermal conductivity of high-pressure formed, high-density di-n-butyl phthalate glass and pressure induced departures from equilibrium state  Academic Article
• Structure of Sodium Dodecyl Sulfate Bound to a Poly(NIPAM) Microgel Particle  Academic Article
• Structure of aqueous MgSO4 solution: Dilute to concentrated  Academic Article
• Structure of the Cl-passivated Ge(111) surface determined using X-ray absorption and first principles calculations  Academic Article
• Structure solution of network materials by solid-state NMR without knowledge of the crystallographic space group  Academic Article
• Studies of lithium ion dynamics in paramagnetic cathode materials using 6Li 1D selective inversion methods  Academic Article
• Studies on Cr-Mo binary alloys II. Cross-over in surface segregation for chromium-rich alloys  Academic Article
• Study of organic reactions using chemical reactivity descriptors derived through a temperature-dependent approach  Academic Article
• Study of the Interaction of Ammonia with Tungsten Surfaces by Thermal Desorption Spectrometry  Academic Article
• Study of the Pressure Dependence of Dielectric Polarization  Academic Article
• Study of the low‐temperature ’’transition’’ in ice Ih by thermally stimulated depolarization measurements  Academic Article
• Sub-Tg features of glasses formed by cooling glycerol under pressure – Additional incompatibility of vibrational with configurational states in the depressurized, high density glass  Academic Article
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• Sulfur and chlorine K-shell x-ray absorption spectra of SCl2, S2Cl2, SOCl2, and SO2Cl2  Academic Article
• Sum rules for exchange and correlation potentials  Academic Article
• Surface Behavior of Boronic Acid-Terminated Silicones  Academic Article
• Surface Review and Letters  Journal
• Surface Science  Journal
• Surface and colloidal properties of hydrosilane-modified Stöber silica  Academic Article
• Surface hydroxylation of polyethylene by plasma polymerization of allyl alcohol and subsequent silylation  Academic Article
• Surface modification with PEG and hirudin for protein resistance and thrombin neutralization in blood contact  Academic Article
• Surface modifications of Nitinol for biomedical applications  Academic Article
• Surface phases of Ni(110) induced by adsorption of deuterium  Academic Article
• Surface relaxation of the platinum (100)−(1 × 1) surface at 175 k  Academic Article
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• Surfactant-enhanced cellulose nanocrystal Pickering emulsions  Academic Article
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• Tailoring the properties of sub-3 μm silica core–shell particles prepared by a multilayer-by-multilayer process  Academic Article
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• Temperature dependence of intersystem crossing in substituted anthracenes  Academic Article
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• Temperature-Induced Assembly of Monodisperse, Covalently Cross-Linked, and Degradable Poly(N-isopropylacrylamide) Microgels Based on Oligomeric Precursors  Academic Article
• Temperature-Induced Assembly of Monodisperse, Covalently Cross-Linked, and Degradable Poly(N-isopropylacrylamide) Microgels Based on Oligomeric Precursors.  Academic Article
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• The Gradient Curves Method:  An Improved Strategy for the Derivation of Molecular Mechanics Valence Force Fields from ab Initio Data  Academic Article
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• The Winged Helix Domain of CSB Regulates RNAPII Occupancy at Promoter Proximal Pause Sites  Academic Article
• The adsorption and desorption of oxygen on the Pt(110) surface; A thermal desorption and LEED/AES study  Academic Article
• The adsorption, desorption, and exchange reactions of oxygen, hydrogen, and water on platinum surfaces  Academic Article
• The conformational sensitivity of iterative stockholder partitioning schemes  Academic Article
• 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  Academic Article
• The covalently bound HNC dimer ion HN C C NH+ has a kinetically stable neutral counterpart  Academic Article
• The covalently bound dimer ion HC N C NH+ and its neutral counterpart  Academic Article
• The density per particle can be used as the fundamental descriptor for systems with rapidly decaying external potentials  Academic Article
• The dependence on and continuity of the energy and other molecular properties with respect to the number of electrons  Academic Article
• The dielectric and dynamic mechanical behaviour of molecularly disordered phases  Academic Article
• The dielectric behavior of vapor‐deposited amorphous solid water and of its crystalline forms  Academic Article
• The dielectric properties of H2O and D2O ice Ih at MHz frequencies  Academic Article
• The dielectric properties of ice Ih in the range 272–133 K  Academic Article
• The dielectric relaxation time of ice V, its partial anti-ferroelectric ordering and the role of Bjerrum defects  Academic Article
• The dilution wave in polymer crystallization is described by Fisher’s reaction-diffusion equation  Academic Article
• The dipolar correlation factor, the electrostatic field, the dipole moment, and the Coulombic interaction energy of water molecules in clathrate hydrates  Academic Article
• The dynamic behavior of poly(N-isopropylacrylamide) at the air/water interface  Academic Article
• The effect of channeling on MeV ion-induced auger electron production in silicon  Academic Article
• The effect of structural changes on ELNES for C60  Academic Article
• The effect of thermalisation length and work function on epithermal positron emission from solids  Academic Article
• The effect of unit cell polarity on CNDO/2 crystal calculations  Academic Article
• The effects of covalent bonds on the localized relaxations in the glassy states of linear chain and network macromolecules  Academic Article
• The effects of pressure and temperature on molecular dynamics during linear‐chain polymerization by dielectric measurements  Academic Article
• The electronic spectrum of hydrogen fluoride (7–46 eV)  Academic Article
• The electrostatic field and the molecular dipole moment in the polymorphs of ice  Academic Article
• The entropy loss on supercooling a liquid and anharmonic contributions  Academic Article
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• The fluorosulfate radical  Academic Article
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• The glass transition in thin polymer films  Conference Paper
• The gradual transition from mass-controlled to diffusion-controlled kinetics during melt polymerization  Academic Article
• The growth of polymer crystals at the transition from extended chains to folded chains  Academic Article
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• The heat capacity relaxation and the enthalpy decrease in mass and diffusion-controlled polymerization reaction kinetics  Academic Article
• The heat of formation of sulfine, CH2SO, revisited: a CBS-QB3 study  Academic Article
• The hydrogen-bridged radical cation [NH2C O⋯H⋯O CHCH3]+ and its dissociation by proton-transport catalysis  Academic Article
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• The influence of PEO/poly(vinyl phenol-co-styrene sulfonate) aqueous complex structure on flocculation  Academic Article
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• The influence of phenolic cofactors on the properties of calcium carbonate flocs formed with PEO  Academic Article
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• The ionic isomerization [HCOH]+→[CH2O]+: proton-transport catalysis by CO and CO2  Academic Article
• The isomeric ions produced by the gas phase protonation of HNCO and HCNO  Academic Article
• The isomerization of [H2O–CO]+ and [HC(O)OH]+ into [HO–C–OH]+: proton-transport catalysis by CO  Academic Article
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• The mechanical spectra of β-relaxation and spontaneous densification effects in an amorphous polymer  Academic Article
• The mechanics of charge-shift bonds: A perspective from the electronic stress tensor  Academic Article
• The orientational correlation parameter and the dipole moment of a water molecule in ice VI  Academic Article
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• The physical basis of the hard/soft acid/base principle  Conference Paper
• The polarization and dipole moment of lattice water in hydrogen bonded crystals  Academic Article
• The proton dynamics of imidazole methylphosphonate: an example of cooperative ionic conductivity  Academic Article
• The pt(100) (5 × 20) ⇋ (1 × 1) phase transition: A study by Rutherford backscattering, nuclear microanalysis, LEED and thermal desorption spectroscopy  Academic Article
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• The role of polymer compatibility in the adhesion between surfaces saturated with modified dextrans  Academic Article
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• The study of liposomes, lamellae and membranes using neutrons and X-rays  Academic Article
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• The unconstrained local hardness: an intriguing quantity, beset by problems  Academic Article
• The use of6Li{7Li}-REDOR NMR spectroscopy to compare the ionic conductivities of solid-state lithium ion electrolytes  Academic Article
• The vibrational spectrum of sodium bromate  Academic Article
• The “|Δμ| big is good” rule, the maximum hardness, and minimum electrophilicity principles  Academic Article
• Theoretica Chimica Acta  Journal
• Theoretical Chemistry Accounts  Journal
• Theoretical and Computational Chemistry  Journal
• Theoretical and Experimental Chemistry  Journal
• Theory of polyampholyte solutions  Academic Article
• Thermal conductivity of Glycerol’s liquid, glass, and crystal states, glass-liquid-glass transition, and crystallization at high pressures  Academic Article
• Thermal conductivity of a polymerizing liquid  Academic Article
• Thermal transport through a fluid–solid interface  Academic Article
• Thermally Induced Phase Transition of Carborane-Functionalized Aliphatic Polyester Dendrimers in Aqueous Media  Academic Article
• Thermochemical Analysis of Molybdenum Thin Films on Porous Alumina  Academic Article
• Thermodiffusion in multicomponent hydrocarbon mixtures: Experimental investigations and computational analysis  Academic Article
• 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  Academic Article
• Thermodynamic functions of water and ice confined to 2nm radius pores  Academic Article
• Thermodynamic hardness and the maximum hardness principle  Academic Article
• Thermodynamic properties of transfer RNA: a computational study  Academic Article
• Thermodynamic responses of electronic systems  Academic Article
• Thermodynamically destabilized hydride formation in “bulk” Mg–AlTi multilayers for hydrogen storage  Academic Article
• Thermodynamics and dielectric relaxation during the polymerization of a flexible diamine–diepoxide mixture and its glassy-state relaxation  Academic Article
• Thermodynamics of Methyl-β-cyclodextrin-Induced Lipid Vesicle Solubilization: Effect of Lipid Headgroup and Backbone  Academic Article
• Thermodynamics of water-cubic ice and other liquid-solid coexistence in nanometer-size particles  Academic Article
• Thinking inside the box: Novel linear scaling algorithm for Coulomb potential evaluation  Academic Article
• Three-Dimensional Structure and Defects in Colloidal Photonic Crystals Revealed by Tomographic Scanning Transmission X-ray Microscopy  Academic Article
• Tight constraints on the exchange-correlation potentials of degenerate states  Academic Article
• Time distributions for classically unallowed processes of a two-level system: Nonadiabatic tunneling and above-barrier reflection  Academic Article
• Time resolved observation of geminate recombination in metal-free phthalocyanine  Academic Article
• Time-dependent amorphization of ice at 0.8–0.9 GPa  Academic Article
• Time-independent density functional theory for degenerate excited states of Coulomb systems  Academic Article
• Titrametric Characterization of pH-Induced Phase Transitions in Functionalized Microgels  Academic Article
• Toward a computed peptide structure database: The role of a universal atomic numbering system of amino acids in peptides and internal hierarchy of database  Academic Article
• Towards high throughput screening of nanoparticle flotation collectors  Academic Article
• Toxic Waste Removal from Aqueous Solutions by Polyaniline: A Radiotracer Study  Academic Article
• Transient ISEELS: a new probe of chemical reactions  Conference Paper
• Transient action spectra of Al/x—H2Pc schottky barrier photovoltaic cells  Academic Article
• Transition metal 2p excitaton of organometallic compounds studied by electron energy loss spectroscopy  Academic Article
• Tunable Hydrogel Thin Films from Reactive Synthetic Polymers as Potential Two-Dimensional Cell Scaffolds  Academic Article
• Tunable, antibacterial activity of silicone polyether surfactants  Academic Article
• Tuning Cellulose Nanocrystal Gelation with Polysaccharides and Surfactants  Academic Article
• Tuning drug release from smart microgel–hydrogel composites via cross-linking  Academic Article
• Two-channel conduction through polyacenes—Extension of the source–sink potential method to multichannel coupling to leads  Academic Article
• Two-electron-one-photon transitions in polycenter systems  Academic Article
• Two-point weighted density approximations for the kinetic energy density functional  Academic Article
• USE OF MIXED SPLINES IN THERMODYNAMIC CALCULATIONS  Academic Article
• Understanding chemical binding using the Berlin function and the reaction force  Academic Article
• Understanding the liquid–liquid (water–hexane) interface  Academic Article
• Understanding unusual thermal transport behavior in soft materials under mechanical strain – A molecular dynamics study  Academic Article
• Uniqueness and basis set dependence of iterative Hirshfeld charges  Academic Article
• Universal dispersing agent for electrophoretic deposition of inorganic materials with improved adsorption, triggered by chelating monomers  Academic Article
• Universal mathematical identities in density functional theory: Results from three different spin-resolved representations  Academic Article
• Use of crystal polymorphs for resolving an equilibrium liquid’s state on supercooling to 0 K  Academic Article
• Use of spin-polarized LEED rotation curves to study disordered surfaces: W(001)−(1 × 1) and W(001)−2H(1 × 1)  Academic Article
• Using X-PEEM to study biomaterials: Protein and peptide adsorption to a polystyrene–poly(methyl methacrylate)-b-polyacrylic acid blend  Academic Article
• Using reactivity indicators instead of the electron density to describe Coulomb systems  Academic Article
• Using the Kohn–Sham formalism in pair density-functional theories  Academic Article
• Using the general-purpose reactivity indicator: challenging examples  Academic Article
• Utility of far-field effects from tip-assisted Raman spectroscopy for the detection of a monolayer of diblock copolymer reverse micelles for nanolithography  Academic Article
• Valence band photoemission and near-edge core excitation spectroscopy of di-t-butylchlorophosphine  Academic Article
• Vanadium Quadrupole Coupling Tensor in KVO3  Academic Article
• Variational principles for describing chemical reactions: Condensed reactivity indices  Academic Article
• Variational second order density matrix study of F3−: Importance of subspace constraints for size-consistency  Academic Article
• Vibration Spectra of Carboxylic Acids by Neutron Spectroscopy  Academic Article
• Vibration Spectra of Hydrogen Bonds by Neutron Energy‐Loss Spectrometry  Academic Article
• Vibrational and configurational heat capacity of poly(vinyl acetate) from dynamic measurements  Academic Article
• Vibrational contribution to molecular polarizabilities and hyperpolarizabilities  Academic Article
• Vibrational frequencies of toluene-d5  Academic Article
• Vibrational properties of Au and Pt(110) surfaces deduced from rutherford backscattering data  Academic Article
• Vibrational spectra and internal rotation in ester molecules  Academic Article
• Vibrational spectra of phenylisocyanide and perdeuterophenylisocyanide  Academic Article
• Vibrational spectra of styrene-H8, -D3, -D5, and -D8  Academic Article
• Vibrational spectrum and geometric structure of the methyl proprionate molecule  Academic Article
• Virial theorem in the Kohn–Sham density-functional theory formalism: Accurate calculation of the atomic quantum theory of atoms in molecules energies  Academic Article
• Viscous Liquids and the Glass Transition. III. Secondary Relaxations in Aliphatic Alcohols and Other Nonrigid Molecules  Academic Article
• Visible light driven plasmonic photochemistry on nano-textured silver  Academic Article
• Vitrification and structural relaxation of a water-swollen protein, wheat gluten and the thermodynamics of its water-protein<->ice equilibrium (vol 92, pg 4521, 1996)  Academic Article
• Vitrification and structural relaxation of a water-swollen protein, wheat gluten and the thermodynamics of its water–protein ↔ ice equilibrium  Academic Article
• Water’s Tg-endotherm, sub-Tg peak of glasses and Tg of water  Academic Article
• Water’s character from dielectric relaxation above its Tg  Academic Article
• Water’s polyamorphic transitions and amorphization of ice under pressure  Academic Article
• Water’s size-dependent freezing to cubic ice  Academic Article
• Water↔ice transformation in micron-size droplets in emulsions  Academic Article
• Well-normalized charge-transfer models: a more general derivation of the hard/soft-acid/base principle  Academic Article
• What can we learn about a dynamical length scale in glasses from measurements of surface mobility?  Academic Article
• What is the correct Fe L23 X-ray absorption spectrum of magnetite?  Academic Article
• When is the Fukui Function Not Normalized? The Danger of Inconsistent Energy Interpolation Models in Density Functional Theory  Academic Article
• Why can TiAlCrSiYN-based adaptive coatings deliver exceptional performance under extreme frictional conditions?  Academic Article
• Woodward-Hoffmann rules in density functional theory: Initial hardness response  Academic Article
• X-ray Study of the Fluctuations and the Interfacial Structure of a Phospholipid Monolayer at an Alkane−Water Interface  Academic Article
• X-ray absorption spectroscopy of polyureas and polyurethanes and their use in characterizing chemical gradients in thin-walled polyurea capsules  Conference Paper
• X-ray absorption spectroscopy of polyureas and polyurethanes and their use in characterizing chemical gradients in thin-walled polyurea capsules  Conference Paper
• X-ray and neutron scattering studies of the structure of water in a hydrogel  Academic Article
• X-ray spectromicroscopy of immiscible polymer blends: polystyrene–poly(methyl methacrylate)  Academic Article
• X-ray spectromicroscopy of polymers and tribological surfaces at beamline X1A at the NSLS  Academic Article
• X-ray study of the fluctuations and the interfacial structure of a phospholipid monolayer at an alkane-water interface  Academic Article
• XPS study of the effect of the conditions of peptide chemisorption to gold and silver coated polymer surfaces  Academic Article
• Zeeman and Uniaxial Stress Spectra of CaF2(Eu2+)  Academic Article
• Zein-Bonded Graphene and Biosurfactants Enable the Electrokinetic Clean-Up of Hydrocarbons  Academic Article
• Zeitschrift fur Physikalische Chemie  Journal
• Zero-kinetic-energy photoelectron spectroscopy of Ar(2p)-excited argon clusters  Academic Article
• Zhurnal Fizicheskoj Khimii Russian Journal of Physical Chemistry A  Journal
• pH Responsivity and Micelle Formation of Gradient Copolymers of Methacrylic Acid and Methyl Methacrylate in Aqueous Solution  Academic Article
• pH-Dependence of the Properties of Hydrophobically Modified Polyvinylamine  Academic Article
• β-Catenin/Smad3 Interaction Regulates Transforming Growth Factor-β-Induced Epithelial to Mesenchymal Transition in the Lens  Academic Article
• σ, π aromaticity and anti-aromaticity as retrieved by the linear response kernel  Academic Article