Chemical Physics

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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-Al 2 O 3 (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 high performance grid-based algorithm for computing QTAIM properties 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 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 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
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
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 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 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
Amorphous solid water’s isotopic exchange kinetics Academic Article
Amyloid-β25–35 peptides aggregate into cross-β sheets in unsaturated anionic lipid membranes at high peptide concentrations Academic Article
An Automated Micro-Total Immunoassay System for Measuring Cancer-Associated α2,3-linked Sialyl N-Glycan-Carrying Prostate-Specific Antigen May Improve the Accuracy of Prostate Cancer Diagnosis Academic Article
An X-ray Spectromicroscopy Study of Protein Adsorption to Polystyrene−Poly(ethylene oxide) Blends Academic Article
An analysis for β‐process in several molecular glasses Academic Article
An atomic charge model for graphene oxide for exploring its bioadhesive properties in explicit water Academic Article
An efficient grid-based scheme to compute QTAIM atomic properties without explicit calculation of zero-flux surfaces Academic Article
An electron-preceding perspective on the deformation of materials Academic Article
An elementary derivation of the hard/soft-acid/base principle Academic Article
An equilibrium supercooled liquid’s entropy and enthalpy in the Kauzmann and the third law extrapolations, and a proposed experimental resolution Academic Article
An estimate for the Gibbs energy of amorphous solid waters and differences between the low-density amorph and glassy water Academic Article
An explicit approach to conceptual density functional theory descriptors of arbitrary order Academic Article
An ice phase of lowest thermal conductivity Academic Article
An improved molecular dynamics algorithm to study thermodiffusion in binary hydrocarbon mixtures Academic Article
An information-theoretic resolution of the ambiguity in the local hardness Academic Article
An interpretation for the thermodynamic features of ice Ih↔ice XI transformation Academic Article
An investigation into allegations of double scattering in the carbon K-shell electron energy loss spectrum of acetylene Academic Article
An isotopic disorder as a possible cause of the intrinsic electronic localization in some materials with narrow electronic bands Academic Article
Analyses for a dipolar relaxation in the featureless dielectric spectrum, and a comparison between the permittivity, modulus and impedance representations Academic Article
Analysis of density functionals and their density tails in H2 Academic Article
Analysis of 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 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 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
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
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
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
Biomimetically modified chitosan for electrophoretic deposition of composites Academic Article
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
Building new discrete supramolecular assemblies through the interaction of iso-tellurazole N-oxides with Lewis acids and bases 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
Calculations of second-order TDHF equations for ammonia 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
Change in entropy in thermal hysteresis of liquid-glass-liquid transition and consequences of violating the Clausius theorem Academic Article
Changes in the Morphology of Self-Assembled Polystyrene Microsphere Monolayers Produced by Annealing Academic Article
Changing the magnetic properties of microstructure by directing the self-assembly of superparamagnetic nanoparticles Academic Article
Channel flow cell studies on the evaluation of surface pretreatments using phosphoric acid or polymaleic acid for calcite stone protection Academic Article
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 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
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
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
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 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 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 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
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 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
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 relaxation and crystallization of nanophase separated 1-propanol-isoamylbromide mixture Academic Article
Dielectric relaxation and elasticity during polymerization Academic Article
Dielectric relaxation spectroscopy of reaction‐controlled slowing of molecular diffusion in liquids Academic Article
Dielectric relaxation time of bulk water at 136–140K, background loss and crystallization effects Academic Article
Dielectric relaxations in a supercooled liquid and glassy smectic phase Academic Article
Dielectric spectroscopy of a polymerizing liquid and the evolution of molecular dynamics with increase in the number of covalent bonds Academic Article
Dielectric spectroscopy of the polymerization process of methyl methacrylate Academic Article
Dielectric studies of hydrogen bonding of aqueous ethylene glycol in a hydrogel Academic Article
Dielectric study of the structure of hyperquenched glassy water and its crystallized forms Academic Article
Differential perturbed angular correlation measurements of the electric quadrupole interaction of 181Ta IN K3 HfF7 Academic Article
Differential transport and dispersion of colloids relative to solutes in single fractures Academic Article
Diffusion in single supported lipid bilayers studied by quasi-elastic neutron scattering Academic Article
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
Dynamics of a molecule’s growth: Ultrasonic relaxation studies Academic Article
Dynamics of benzimidazole ethylphosphonate: a solid-state NMR study of anhydrous composite proton-conducting electrolytes Academic Article
Dynamics of impinging nanoscale jets Academic Article
Dynamics of interactions between human albumin and polyethylene surface Academic Article
EJ ensemble momentum sampling Academic Article
ESR signals from clusters of iron ions as indicators of the thermal history of fault gouge Academic Article
Editorial Academic Article
Effect of Chain Architecture on Self-Assembled Aggregates from Cyclic AB Diblock and Linear ABA Triblock Copolymers in Solution Academic Article
Effect of Ionic Strength and Surface Charge Density on the Kinetics of Cellulose Nanocrystal Thin Film Swelling Academic Article
Effect of Nanostructured Domains in Self-Assembled Block Copolymer Films on Sequential Infiltration Synthesis Academic Article
Effect of Shear on the Strength of Polymer-Induced Flocs Academic Article
Effect of UV radiation damage in air on polymer film thickness, studied by soft X-ray spectromicroscopy Academic Article
Effect of 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 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 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
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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
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Efficient parameterization of torsional terms for force fields Academic Article
Elaboration of silica colloid/polymer hybrid support for oligonucleotide synthesis 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
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 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 p K a '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
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
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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 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
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: 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: “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 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
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
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
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
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Fuzzy atoms in molecules from Bregman divergences 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
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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
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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 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
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 Surfactants with Poly(N-isopropylacrylamide) Microgel Latexes 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
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
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
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
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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
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Isotopic disorder as a limiting factor for the mobility of charge carriers Academic Article
Israel Journal of Chemistry Journal
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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
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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 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
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 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
Liquid Cell Transmission Electron Microscopy Sheds Light on The Mechanism of Palladium Electrodeposition Academic Article
Liquid crystalline bilayers self-assembled from rod–coil diblock copolymers Academic Article
Liquid dewetting under a thin elastic film Academic Article
Local and linear chemical reactivity response functions at finite temperature in density functional theory Academic Article
Local and nonlocal counterparts of global descriptors: the cases of chemical softness and hardness Academic Article
Local chemical potential, local hardness, and dual descriptors in temperature dependent chemical reactivity theory Academic Article
Local hardness equalization: Exploiting the ambiguity Academic Article
Local kinetic energy and local temperature in the density-functional theory of electronic structure Academic Article
Localized excess negative charges in surface states of the clean Ga-rich GaAs(100)c(8×2)/4×2 reconstruction as imaged by scanning tunneling microscopy Academic Article
Localized motions and the loss of chemical and physical metastabilities during ageing of amorphous polymers studied by dielectric measurements Academic Article
Localized relaxation in a glass and the minimum in its orientational polarization contribution Academic Article
Localized relaxations in the glassy states of several molecular materials before and after their polymerization Academic Article
Localized relaxation’s strength and its mimicry of glass-softening thermodynamics Academic Article
Long time tails in canonical ensemble unimolecular decay Academic Article
Long time wave packet dynamics from energy eigenfunctions: Nonuniform energy resolution via adaptive bisection fast Fourier transformation Academic Article
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Low energy Auger electron spectroscopy of vanadium nitrides Academic Article
Low field63Cu NMR study of indirect nuclear spin-spin coupling in YBa2Cu3O6.9. A new approach to probe strong correlation effects in high-T c superconductors Academic Article
Low molecular weight silicones particularly facilitate human serum albumin denaturation Academic Article
Low-energy excitations of guest molecules in clathrates and the Boson peak Academic Article
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Materials analyses and electrochemical impedance of implantable metal electrodes Academic Article
Measurement of protein adsorption kinetics by an in situ, “real-time,” solution depletion technique Academic Article
Measurement of protein adsorption to gold surface by radioiodination methods: suppression of free iodide sorption Academic Article
Measurement of protein adsorption to metals using radioiodination methods: a caveat Academic Article
Measurements on thermodiffusion in ternary hydrocarbon mixtures at high pressure Academic Article
Mechanism of Self-Assembly and Rupture of Cross-Linked Microspheres and Microgels at the Oil−Water Interface Academic Article
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Methods for finding transition states on reduced potential energy surfaces Academic Article
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Microgel Adhesives for Wet Cellulose: Measurements and Modeling Academic Article
Micromechanics: A New Approach to Studying the Strength and Breakup of Flocs Academic Article
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Microphase separation induced by differential interactions in diblock copolymer/homopolymer blends Academic Article
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Mineral-mineral particle collisions during flotation remove adsorbed nanoparticle flotation collectors Academic Article
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Modifying thermal transport in electrically conducting polymers: Effects of stretching and combining polymer chains Academic Article
Molecular Physics Journal
Molecular Simulation Journal
Molecular Structure of Interfacial Human Meibum Films Academic Article
Molecular alignment as a penalized permutation Procrustes problem Academic Article
Molecular dynamics and reaction kinetics during the network structure formation of a diepoxide and diamine mixture under high pressures using dielectric measurements Academic Article
Molecular environment effects on polymerization rates in diepoxide–binary amines compositions by dielectric studies Academic Article
Molecular kinetics during the growth of the macromolecule poly(di-2-hydroxypropyl ether of bisphenol-A–n-hexylamine) studied by dielectric spectroscopy Academic Article
Molecular orbital calculations for the HF crystal Academic Article
Molecular orbital theory for nonregular polymer chains: Distortions of an infinite chain of hydrogen molecules Academic Article
Molecular simulation of thermal transport across hydrophilic interfaces Academic Article
Molecular simulations of thermal transport across interfaces: solid–vapour and solid–solid Academic Article
Molecular weight dependence of near surface dynamical mechanical properties of polymers Academic Article
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Monte Carlo sampling for atomic and molecular clusters with fixed energy and angular momentum Academic Article
Monte Carlo simulation of sequential decay processes: Application to argon cluster evaporation at zero pressure Academic Article
Monte-Carlo simulations of polymer crystallization in dilute solution Academic Article
Moving least-squares enhanced Shepard interpolation for the fast marching and string methods Academic Article
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Muon level-crossing spectroscopy of organic free radicals Academic Article
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N-Chlorinated Poly(N-isopropylacrylamide) Microgels Academic Article
NEXAFS spectromicroscopy of polymers: overview and quantitative analysis of polyurethane polymers Academic Article
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Near infrared 3ν2 overtone band of H+3 Academic Article
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Newton trajectories for finding stationary points on molecular potential energy surfaces Academic Article
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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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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
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Origins of Spin Noise Conference Paper
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Passivation of Plasmonic Colors on Bulk Silver by Atomic Layer Deposition of Aluminum Oxide Academic Article
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Perturbative perspectives on the chemical reaction prediction problem Conference Paper
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Phase Separation and Fractal Domain Formation in Phospholipid/Diacetylene-Supported Lipid Bilayers 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
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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
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Picosecond fluorescence spectroscopy with a CW laser and a radio — a simple technique Academic Article
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Plasmonics Journal
Plateau-Rayleigh instability in a torus: formation and breakup of a polymer ring Academic Article
Pointing the way to the products? Comparison of the stress tensor and the second-derivative tensor of the electron density Academic Article
Polarization dependence of photoexcitation in photofield emission Academic Article
Polarization dependence of the Si K-edge X-ray absorption spectra of Si-Ge atomic layer superlattices Academic Article
Poly(N-isopropylacrylamide) (PNIPAM) is never hydrophobic Academic Article
Poly(N-isopropylacrylamide) Latices Prepared with Sodium Dodecyl Sulfate Academic Article
Poly(N-isopropylacrylamide) Microgels at the Air−Water Interface Academic Article
Poly(N-isopropylacrylamide) at the Air/Water Interface Academic Article
Polyelectrolyte complex characterization with isothermal titration calorimetry and colloid titration Academic Article
Polymer Assembly Exploiting Three Independent Interactions Academic Article
Polystyrene latex deposition onto polyethylene film consecutively treated with cationic and anionic polymer 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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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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ProNGF, but Not NGF, Switches from Neurotrophic to Apoptotic Activity in Response to Reductions in TrkA Receptor Levels Academic Article
Probing platinum degradation in polymer electrolyte membrane fuel cells by synchrotron X-ray microscopy Academic Article
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Progress in Surface Science Journal
Projected seniority-two orbital optimization of the antisymmetric product of one-reference orbital geminal Academic Article
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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 Synergism at Liquid/Liquid Interfaces Academic Article
Pulsed photoconductivity action spectra of β‐metalfree phthalocyanine thin films Academic Article
Quantifying Surface Coverage of Colloidal Silica by a Cationic Peptide Using a Combined Centrifugation/Time-Resolved Fluorescence Anisotropy Approach Academic Article
Quantitative auger electron analysis of titanium nitrides Academic Article
Quantitative structural determination using spin-polarized low-energy electron diffraction rotation curves: W(110) Academic Article
Quantum Decay at Long Times Chapter
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Quartz crystal microbalance study of protein adsorption kinetics on poly(2-hydroxyethyl methacrylate) Academic Article
Quasi-Newton parallel geometry optimization methods Academic Article
Quasi-elastic electron scattering from atoms and molecules Conference Paper
Quasielastic electron scattering from methane, methane-d4, methane-d2, ethylene, and 2-methylpropane Academic Article
Quenching Studies of Hydrophobically-Modified Poly(N-isopropylacrylamides) Academic Article
Radiation damage in soft X-ray microscopy Academic Article
Radiation damage yields across the carbon 1s excitation edge Academic Article
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
Regulating block copolymer phases via selective homopolymers Academic Article
Relating Redox Properties of Polyvinylamine-g-TEMPO/Laccase Hydrogel Complexes to Cellulose Oxidation Academic Article
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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
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Relaxation rates in chaotic and quasiperiodic systems Academic Article
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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
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Resonances in the K shell excitation spectra of benzene and pyridine: Gas phase, solid, and chemisorbed states Academic Article
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Revisiting the definition of local hardness and hardness kernel Academic Article
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Self-assembled morphologies of diblock copolymers confined in nanochannels: Effects of confinement geometry Academic Article
Self-assembly of block copolymers Academic Article
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Self-consistent field theory of polymer-ionic molecule complexation Academic Article
Self‐quenching of nitrobenzoxadiazole labeled phospholipids in lipid membranes Academic Article
Semiclassical localization in a one‐dimensional random analytic potential Academic Article
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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
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Silicone stabilized poly(methyl methacrylate) nonaqueous latexes Academic Article
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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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Small-scale structure in fluid cholesterol–lipid bilayers Academic Article
Smooth models for the Coulomb potential Academic Article
Sodium dodecyl sulfate binding to poly(N-isopropylacrylamide) microgel latex studied by isothermal titration calorimetry Conference Paper
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Soft Matter Journal
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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
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Solid State Nuclear Magnetic Resonance Journal
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Specific heat relaxation of an alcohol and implications for dielectric comparison Academic Article
Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy Journal
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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
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Surface Review and Letters Journal
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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
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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 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
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The internal energy of an equilibrium glass at 0 K Academic Article
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The isomeric ions produced by the gas phase protonation of HNCO and HCNO Academic Article
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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
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The relationship between the eigenvalues and eigenvectors of a similarity matrix and its associated Carbó index matrix 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
Theoretical Chemistry Accounts 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
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Two-point weighted density approximations for the kinetic energy density functional Academic Article
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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
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Using the Kohn–Sham formalism in pair density-functional theories Academic Article
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Valence band photoemission and near-edge core excitation spectroscopy of di-t-butylchlorophosphine 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
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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
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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
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Zeitschrift fur Physikalische Chemie Journal
Zero-kinetic-energy photoelectron spectroscopy of Ar(2p)-excited argon clusters Academic Article
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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
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