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(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 Mössbauer study of xenon compounds 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 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 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
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
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 Carbon‐13 Satellites in the NMR Spectra of Oxalyl Fluoride and Oxalyl Chloridefluoride 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
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 CH 3I 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
Assessing Renal Ischemia/Reperfusion Injury in Mice Using Time-Dependent BOLD and DTI at 9.4 T 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 energy shifts and core level relaxation energies in XeF2, XeF4, and XeF6 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 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: 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 of atomic and molecular inner-shell excitation studies 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 TiO2Nanoparticles 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
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
Change of Sign of the Boron—Fluorine Spin—Spin Coupling Constant in the Tetrafluoroborate Anion 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 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
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
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
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
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 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
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 distortions in metal atoms and the use of effective core potentials 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 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 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 theLangmuirSpecial Issue in Honor of Robert L. Rowell 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
Dick Brundle - Publisher's note 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 of rigid molecules in supercooled decalin 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
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 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 Study of Mn2+ in α‐ and β‐Mg2P2O7 Academic Article
ESR Study of the Crystallographic Phases in Zn2P2O7:Mn and Zn2P2O7:Cu 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 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 Spin Resonance of Thortveitite 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 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 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
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 (Journal of Chemical Physics (1971) 55 (950)) 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
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
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
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
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
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
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
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
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
G Protein-Coupled Receptors (GPCRs)-Mediated Calcium Signaling in Ovarian Cancer: Focus on GPCRs activated by Neurotransmitters and Inflammation-Associated Molecules 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
Gilbert N. Lewis and the chemical bond: The electron pair and the octet rule from 1916 to the present day 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 for α ,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
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
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
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 electron correlation and degeneracy on the Fukui matrix and extension of frontier molecular orbital theory to correlated quantum chemical methods Academic Article
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
Initial Hardness Response and Hardness Profiles in the Study of Woodward–Hoffmann Rules for Electrocyclizations Academic Article
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
Inner-shell excitation spectroscopy of peroxides Academic Article
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
Interaction of IgG and albumin with functionalized silicas 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
Interaction of supercritical CO2 with alkyl-ammonium organoclays: Changes in morphology Academic Article
Interactions of Apolipoproteins AI, AII, B and HDL, LDL, VLDL with Polyurethane and Polyurethane-PEO Surfaces Academic Article
Interactions of Hydrophobically Modified Polyvinylamine with Pluronic Triblock Copolymer Micelles Academic Article
Intergranular liquid in solids and premelting of ice Academic Article
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
Interparticle Interactions Affecting the Stability of Sludge Flocs Academic Article
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
Introduction: Special issue on radiation damage Academic Article
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
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
Investigation of the thermal motion of surface atoms by low-energy ion scattering Academic Article
Ionic Liquid Nanotribology: Stiction Suppression and Surface Induced Shear Thinning Academic Article
Ionic effects on the dielectric behaviour of liquid and glassy states of butane-1, 3-diol and glycerol Academic Article
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
Ionic liquid nanotribology: mica–silica interactions in ethylammonium nitrate Academic Article
Ionic photofragmentation of SO2 in the sulfur 2p and 2s regions Conference Paper
Ionization current detection of soft X-ray photoabsorption: Sulfur and chlorine k-shell spectra of SO2F2, SO2FCl and SO2Cl2 Academic Article
Ionized impurity induced photocarrier generation in organic energy conversion systems Academic Article
Iron oxyhydroxide colloid formation by gamma-radiolysis Academic Article
Isomeric distonic and H-bridged [C2H6O]+ radical cations Academic Article
Isomeric sensitivity of the C 1s spectra of xylenes Academic Article
Isotope and impurity effects on the glass transition and crystallization of pressure‐amorphized hexagonal and cubic ice Academic Article
Isotope effect on the glass transition and crystallization of hyperquenched glassy water Academic Article
Isotope effects on intensities in the K-shell excitation spectra of CH4 and CD4 studied by 2.5 keV electron impact Academic Article
Isotopic disorder as a limiting factor for the mobility of charge carriers Academic Article
Israel Journal of Chemistry Journal
Joint treatment of the experimental data on the temperature dependences of heat capacities and enthalpies Academic Article
Journal of Applied Spectroscopy Journal
Journal of Chemical Physics Journal
Journal of Chemical Theory and Computation Journal
Journal of Colloid and Interface Science Journal
Journal of Computational Chemistry Journal
Journal of Dispersion Science and Technology Journal
Journal of Electron Spectroscopy and Related Phenomena Journal
Journal of Fluorescence Journal
Journal of Mathematical Chemistry Journal
Journal of Molecular Liquids Journal
Journal of Molecular Modeling Journal
Journal of Molecular Spectroscopy Journal
Journal of Photochemistry and Photobiology A: Chemistry Journal
Journal of Physical and Chemical Reference Data Journal
Journal of Raman Spectroscopy Journal
Journal of the Chemical Society - Faraday Transactions Journal
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-freezing and unfreezing of local-region fluctuations in a glass structure observed by heat capacity hysteresis Academic Article
Kinetics of crystallizing D2O water near 150 K by Fourier transform infrared spectroscopy and a comparison with the corresponding calorimetric studies on H2O water Academic Article
Kinetics of lamellar formation on sparsely stripped patterns Academic Article
Kinetics of nonisothermal reduction and carburization of WO 3 ─NiO nano‐composite powders by CO─CO 2 Academic Article
Kinetics of spontaneous change in the localized motions of D-sorbitol glass Academic Article
Kinetics of yeast detachment from controlled stainless steel surfaces Academic Article
Kohn–Sham exchange-correlation potentials from second-order reduced density matrices Academic Article
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
LINEAR INEQUALITIES FOR DIAGONAL ELEMENTS OF DENSITY MATRICES Book
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
Legendre-transform functionals for spin-density-functional theory Academic Article
Librational heat capacity of fullerenes in the Einstein model Academic Article
Lifetime measurements with fullerene ions in a heavy-ion storage ring Academic Article
Light-ion neutralization behavior in the 25 to 150 keV range using a medium-energy ion-reflection spectrometer Academic Article
Linear and nonlinear spectroscopy at a cesium vapour/dielectric interface using a semiconductor laser Academic Article
Linear intensity dependence of photo-induced field emission from tungsten Academic Article
Linearized Coupled Cluster Correction on the Antisymmetric Product of 1-Reference Orbital Geminals Academic Article
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Liquid dewetting under a thin elastic film Academic Article
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Local and nonlocal counterparts of global descriptors: the cases of chemical softness and hardness Academic Article
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Long time tails in canonical ensemble unimolecular decay Academic Article
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Low energy Auger electron spectroscopy of vanadium nitrides Academic Article
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Molecular Orbital Theory for Infinite Systems: Hydrogen‐Bonded Molecular Crystals Academic Article
Molecular Physics Journal
Molecular Simulation Journal
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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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Neutral products of ion fragmentations: HCN and HNC identified by collisionally induced dissociative ionization Academic Article
New Fukui, dual and hyper-dual kernels as bond reactivity descriptors Academic Article
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Newton trajectories for finding stationary points on molecular potential energy surfaces Academic Article
Nine questions on energy decomposition analysis Academic Article
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Non-empirical molecular orbital theory of the electronic structure of molecular crystals Academic Article
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Non-normal Lanczos methods for quantum scattering 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
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Nonstatistical unimolecular decay in quasiperiodic systems Academic Article
Nonuniqueness of magnetic fields and energy derivatives in spin-polarized density functional theory Academic Article
Nonvariational Orbital Optimization Techniques for the AP1roG Wave Function Academic Article
Not All Anionic Polyelectrolytes Complex with DTAB† Academic Article
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Novel high performance reduced graphene oxide based nanocatalyst decorated with Rh2O3/Rh-NPs for CO2 photoreduction Academic Article
Nuclear Magnetic Resonance Study of V2O5 Academic Article
Nuclear Spin Conversion in CH4by Neutron Scattering Academic Article
Nucleation of stable cylinders from a metastable lamellar phase in a diblock copolymer melt Academic Article
Numerical integration of exchange-correlation energies and potentials using transformed sparse grids Academic Article
Numerical simulation of phase separation coupled with crystallization Academic Article
O-protonated sulfine CH2=S=OH+. Its generation from ionized dimethylsulfoxide by delayed dissociation Academic Article
Observation of the 3ν2 ← 0 overtone band of H3+ Academic Article
On formulating ophthalmic emulsions Academic Article
On the Formation of Colloidally Dispersed Phase-Separated Poly(N-isopropylacrylamide) Academic Article
On the Role of Hydrophobic Particles and Surfactants in Defoaming Academic Article
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On the evolution of relaxation processes during the formation of a macromolecule Academic Article
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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
Operating mechanisms of electrolytes in magnesium ion batteries: chemical equilibrium, magnesium deposition, and electrolyte oxidation Academic Article
Optimization of analysis of soft X-ray spectromicroscopy at the Ca 2p edge Academic Article
Optimizing the Acquisition and Analysis of Confocal Images for Quantitative Single-Mobile-Particle Detection Academic Article
Optochemical Organization in a Spatially Modulated Incandescent Field: A Single-Step Route to Black and Bright Polymer Lattices Academic Article
Ordered alloy films of Ni and Mn grown on Ni(111)/W(110) Academic Article
Ordering kinetics of block copolymers directed by periodic two-dimensional rectangular fields Academic Article
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
Origins of Spin Noise Conference Paper
Oxyfluoro Compounds of Bromine Academic Article
Oxygen K-shell excitation spectroscopy of hydrogen peroxide Academic Article
Oxygen and Carbon Dioxide Dual Gas-Responsive and Switchable Microgels Prepared from Emulsion Copolymerization of Fluoro- and Amino-Containing Monomers Academic Article
P 1s spectroscopy of SPF3: spectral assignments aided by angle-resolved photodissociation Academic Article
PEO Flocculation of Polystyrene-Core Poly(vinylphenol)-Shell Latex: An Example of Ideal Bridging Academic Article
PEO Flocculation with Phenolic Microparticles Academic Article
Particle sizes and electrophoretic mobilities of poly(N-isopropylacrylamide) latex Academic Article
Partitioning of caffeine in lipid bilayers reduces membrane fluidity and increases membrane thickness Academic Article
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
Penicillin's catalytic mechanism revealed by inelastic neutrons and quantum chemical theory Academic Article
Performance of Shannon-entropy compacted N-electron wave functions for configuration interaction methods Academic Article
Perspective on "Density functional approach to the frontier-electron theory of chemical reactivity" Academic Article
Perturbative perspectives on the chemical reaction prediction problem Conference Paper
Phase Behavior of Binary Blends of Diblock Copolymer/Homopolymer Confined in Spherical Nanopores Academic Article
Phase Separation and Fractal Domain Formation in Phospholipid/Diacetylene-Supported Lipid Bilayers Academic Article
Phase behavior of semiflexible-coil diblock copolymers: a hybrid numerical SCFT approach Academic Article
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Phase transition and entropy of amorphous ices Academic Article
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Phenomenology of addition polymerization Academic Article
Phosphonic anchoring groups in organic dyes for solid-state solar cells Academic Article
Phosphorescence lifetimes of halogen monosubstituted phenylacetylenes Academic Article
Photocatalytic paper from colloidal TiO2—fact or fantasy Academic Article
Photochemical separation and co-precipitation of lanthanides in nitric acid solution Conference Paper
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
Photoelectron study of the valence level cross sections of XeF2 from 21 to 50 eV photon energy Academic Article
Photofield emission spectroscopy of surface electronic states of tungsten Academic Article
Photoflocculation of TiO2Microgel Mixed Suspensions Academic Article
Photofragmentation of OCS at the S 1s edge Conference Paper
Photon-stimulated desorption of Na atoms from NaCl following core-level excitation Academic Article
Photophysical properties of dibenzotropylium cation incorporated within acidic ZSM-5 zeolite Academic Article
Physical Chemistry Chemical Physics Journal
Physico-chemical aspects of dielectric and thermodynamic changes during high-temperature polymerization and their technical use Academic Article
Physics of linear-chain and network polymerization by dielectric spectroscopy Academic Article
Pickering Emulsion Templated Interfacial Atom Transfer Radical Polymerization for Microencapsulation Academic Article
Pickering Emulsion Templated Layer-by-Layer Assembly for Making Microcapsules Academic Article
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Plasminogen Adsorption to Sulfonated and Lysine Derivatized Model Silica Glass Materials Academic Article
Plasmonics Journal
Plateau-Rayleigh instability in a torus: formation and breakup of a polymer ring Academic Article
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Polarization dependence of photoexcitation in photofield emission Academic Article
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Poly(N-isopropylacrylamide) (PNIPAM) is never hydrophobic Academic Article
Poly(N-isopropylacrylamide) Latices Prepared with Sodium Dodecyl Sulfate Academic Article
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Poly(N-isopropylacrylamide) at the Air/Water Interface Academic Article
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Polymer Assembly Exploiting Three Independent Interactions Academic Article
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Polyvinylamine: A Tool for Engineering Interfaces Academic Article
Polyvinylamine−Phenylboronic Acid Adhesion to Cellulose Hydrogel Academic Article
Position-dependent energy of molecules in nano-confined water Academic Article
Potentialphilicity and potentialphobicity: Reactivity indicators for external potential changes from density functional reactivity theory Academic Article
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Predicting the size of droplets produced through Laplace pressure induced snap-off Academic Article
Preface Conference Paper
Preface Chapter
Preface Academic Article
Preferential ion and water intake using charged carbon nanotubes Academic Article
Preparation and characterization of polystyrene–poly(p-acetoxystyrene) and polystyrene–poly(p-vinylphenol) composite latex particles Academic Article
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Pressure-induced collapse of ice clathrate and hexagonal ice mixtures formed by freezing Academic Article
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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
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Progress in Surface Science Journal
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Properties of Poly(N-isopropylacrylamide)-Grafted Colloidal Silica Academic Article
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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
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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
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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
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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
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
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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
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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
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
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
Selenium Isotope Effects in Fluorine Nuclear Magnetic Resonance Spectroscopy Academic Article
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
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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
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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
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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
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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
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Sodium dodecyl sulfate binding to poly(N-isopropylacrylamide) microgel latex studied by isothermal titration calorimetry Conference Paper
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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 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 Variations in Hybrid All-Nanoparticle Gibbsite Nanoplatelet/Cellulose Nanocrystal Multilayered Films Academic Article
Structural and electronic properties of atomic-size wires at low temperatures Conference Paper
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 Sulfur Tetrafluoride and Related Molecules 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
Subsystem constraints in variational second order density matrix optimization: Curing the dissociative behavior Academic Article
Sufficient condition for monotonic electron density decay in many-electron systems Academic Article
Sulfadiazine modified PDMS as a model material with the potential for the mitigation of posterior capsule opacification (PCO) Academic Article
Sulfur and Silicon Isotope Effects in Fluorine Nuclear Magnetic Resonance Spectroscopy Academic Article
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 segregation and preferential sputtering in CrMo alloys Academic Article
Surface speciation of Eu3+ adsorbed on kaolinite by time-resolved laser fluorescence spectroscopy (TRLFS) and parallel factor analysis (PARAFAC) Academic Article
Surface-active copolymer formation stabilizes PEG droplets and bubbles in silicone foams Academic Article
Surfactant-enhanced cellulose nanocrystal Pickering emulsions Academic Article
Swelling of phospholipid membranes by divalent metal ions depends on the location of the ions in the bilayers Academic Article
Symmetric Nonlocal Weighted Density Approximations from the Exchange-Correlation Hole of the Uniform Electron Gas Academic Article
Synthesis and liquid-liquid extraction of non-agglomerated Al(OH)3 particles for deposition of cellulose matrix composite films Academic Article
Synthesis in gas and liquid phase: general discussion Academic Article
Synthesis of metal and metal oxide nanoparticles, liquid–liquid extraction and application in supercapacitors Academic Article
Synthetic hydrogels formed by thiol–ene crosslinking of vinyl sulfone-functional poly(methyl vinyl ether-alt-maleic acid) with α,ω-dithio-polyethyleneglycol Academic Article
Systematic treatment of spin-reactivity indicators in conceptual density functional theory Academic Article
TEM imaging of unstained DNA nanostructures using suspended graphene Academic Article
Tailored grids for numerical simulation of quantum molecular dynamics Academic Article
Tailoring the properties of sub-3 μm silica core–shell particles prepared by a multilayer-by-multilayer process Academic Article
Tautomerization and Dissociation of Dimethyl Phosphonate Ions(CH3O)2P(H)=O•+:Theory and Experiment in Concert Academic Article
Temperature dependence of intersystem crossing in substituted anthracenes Academic Article
Temperature dependence of photoluminescence efficiency in doped and blended organic thin films Academic Article
Temperature modulation effects on a material’s properties: Thermodynamics and dielectric relaxation during polymerization Academic Article
Temperature-Dependent Contact Angles of Water on Poly(N-isopropylacrylamide) Gels Academic Article
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
Temperature-Sensitive Flocculants Based on Poly(N-isopropylacrylamide-co-diallyldimethylammonium Chloride) Academic Article
Temperature-independent onset of diffusion control during polymerization in a diepoxide–amine mixture by dielectric measurements Academic Article
Temperature-sensitive aqueous microgels Academic Article
Temperature‐dependent approach to chemical reactivity concepts in density functional theory Academic Article
Template-Controlled Synthesis of Superparamagnetic Goethite within Macroporous Polymeric Microspheres Academic Article
Tests for thermodynamic state of water’s high-density amorph Academic Article
Tetragonal phase of cylinders self-assembled from binary blends of AB diblock and (A′B)nstar copolymers Academic Article
The Challenge of Paramagnetism in Two-Dimensional 6,7Li Exchange NMR Academic Article
The Effects of Temperature and Methanol Concentration on the Properties of Poly(N-isopropylacrylamide) at the Air/Solution Interface Academic Article
The Ehrenfest force topology: a physically intuitive approach for analyzing chemical interactions Academic Article
The Fukui matrix: a simple approach to the analysis of the Fukui function and its positive character Academic Article
The Gibbs–Thomson effect and intergranular melting in ice emulsions: Interpreting the anomalous heat capacity and volume of supercooled water Academic Article
The Gradient Curves Method: An Improved Strategy for the Derivation of Molecular Mechanics Valence Force Fields from ab Initio Data Academic Article
The HSAB principle from a finite-temperature grand-canonical perspective Academic Article
The Initiation of Th2 Immunity Towards Food Allergens Academic Article
The Interaction of Bio-Molecules with Lipid Membranes Studied by X-ray Diffraction Academic Article
The Kinetics and Affinity of Binding of Glu-Plasminogen Specific to the ϵ-Amino Group ofl-Lysine: Its Potential Application to Modified Biomaterials Academic Article
The Role of Propagating and Localized Surface Plasmons for SERS Enhancement in Periodic Nanostructures Academic Article
The Significance of Parameters in Charge Equilibration Models Academic Article
The Tammann phase boundary, exothermic disordering and the entropy contribution change on phase transformation Conference Paper
The Use of 3dOrbitals in Bonding by Carbon 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 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
The enzyme-sensitive release of prodigiosin grafted β-cyclodextrin and chitosan magnetic nanoparticles as an anticancer drug delivery system: Synthesis, characterization and cytotoxicity studies Academic Article
The exact Fermi potential yielding the Hartree-Fock electron density from orbital-free density functional theory Academic Article
The fluorosulfate radical Academic Article
The general setting for the zero-flux condition: The lagrangian and zero-flux conditions that give the heisenberg equation of motion Academic Article
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
The halogen bond in solution: general discussion Academic Article
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 [NH2CO⋯H⋯OCHCH3]+ and its dissociation by proton-transport catalysis Academic Article
The influence of PEO/poly(vinyl phenol-co-styrene sulfonate) aqueous complex structure on flocculation Academic Article
The influence of PEO/poly(vinyl phenol-co-styrene sulfonate) aqueous complex structure on flocculation Academic Article
The influence of dextran derivatives on polyethylene oxide and polyacrylamide-induced calcium carbonate flocculation and floc strength Academic Article
The influence of orbital rotation on the energy of closed-shell wavefunctions Conference Paper
The influence of phenolic cofactors on the properties of calcium carbonate flocs formed with PEO Academic Article
The influence of volume fractions on the phase behaviors of linear A(BC)nBA′ multiblock terpolymers Academic Article
The internal energy of an equilibrium glass at 0 K Academic Article
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
The kinetics of ionic/metallic ion‐exchangers Academic Article
The local response of global descriptors Academic Article
The maximum hardness principle implies the hard/soft acid/base rule Academic Article
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
The oscillator strengths for C1s and O1s excitation of some saturated and unsaturated organic alcohols, acids and esters Academic Article
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 quest for the elusive carbodiimide ion HNCNH+ and its generation from ionized cyanamide by proton-transport catalysis Academic Article
The reaction of the acrylonitrile ion CH2CH−CN+ with HCN: Proton-transport catalysis vs formation of ionized pyrimidine Academic Article
The relationship between the eigenvalues and eigenvectors of a similarity matrix and its associated Carbó index matrix Academic Article
The resonance Raman spectrum of the I2+ ion Academic Article
The role of hydrogen bonding in non-ionic polymer adsorption to cellulose nanocrystals and silica colloids Academic Article
The role of hydrogen-bridged radical cations in the dissociation of ionized glycolaldehyde [HOCH2CHO]+• Academic Article
The role of polymer compatibility in the adhesion between surfaces saturated with modified dextrans Academic Article
The singular points of frequency-dependent polarizabilities from time-dependent Hartree–Fock theory Academic Article
The study of liposomes, lamellae and membranes using neutrons and X-rays Academic Article
The temperature and polymerization effects on the relaxation time and conductivity, and the evolution of the localized motions Academic Article
The thermal flux–flux correlation function and classical-quantum correspondence Academic Article
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
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 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
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 Spectra and Assignment of Iodine Pentafluoride: Fermi Resonance between a Fundamental and a Ternary Combination 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 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
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
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

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