Journal of Chemical Physics
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Overview
publication venue for
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Surface and bulk relaxation of vapor-deposited polystyrene glasses.
158:094901-094901.
2023
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Fractionation Factors Reveal Hidden Frustration in an Ancient Allosteric Module
2023
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Properties of the density functional response kernels and its implications on chemistry.
157:114102-114102.
2022
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Constrained iterative Hirshfeld charges: A variational approach.
156:194109-194109.
2022
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A β-NMR study of the depth, temperature, and molecular-weight dependence of secondary dynamics in polystyrene: Entropy–enthalpy compensation and dynamic gradients near the free surface.
156:084903-084903.
2022
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Electron energy-loss spectroscopy of surface plasmon activity in wrinkled gold structures.
153:224703-224703.
2020
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Anisotropy and anharmonicity in polystyrene stable glass.
153:214508-214508.
2020
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Molecular dynamics modeling of lithium ion intercalation induced change in the mechanical properties of LixMn2O4.
153:164712-164712.
2020
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Richardson–Gaudin mean-field for strong correlation in quantum chemistry.
153:104110-104110.
2020
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Elastic properties of self-assembled bilayer membranes: Analytic expressions via asymptotic expansion.
152:244121-244121.
2020
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Electronic properties of Pb-I deficient lead halide perovskites.
151:234704-234704.
2019
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Evolution of protein interfaces in multimers and fibrils.
150:225102-225102.
2019
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A sequential nanopore-channel device for polymer separation.
149:174903-174903.
2018
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Chemical hardness: Temperature dependent definitions and reactivity principles.
149:124110-124110.
2018
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Composition effect on thermophobicity of ternary mixtures: An enhanced molecular dynamics method.
149:034502-034502.
2018
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Note: Maximum hardness and minimum electrophilicity principles.
148:196101-196101.
2018
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Decrease in electrical resistivity on depletion of islands of mobility during aging of a bulk metal glass.
148:144506-144506.
2018
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Instability and thermal conductivity of pressure-densified and elastically altered orientational glass of Buckminsterfullerene.
148:144502-144502.
2018
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An improved molecular dynamics algorithm to study thermodiffusion in binary hydrocarbon mixtures.
148:104507-104507.
2018
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Method for making 2-electron response reduced density matrices approximatelyN-representable.
148:084104-084104.
2018
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Bonding reactivity descriptor from conceptual density functional theory and its applications to elucidate bonding formation.
147:134303-134303.
2017
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Finite temperature grand canonical ensemble study of the minimum electrophilicity principle.
147:124103-124103.
2017
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Thermodynamic responses of electronic systems.
147:094105-094105.
2017
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Thermodynamic hardness and the maximum hardness principle.
147:074113-074113.
2017
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Structural relaxation and thermal conductivity of high-pressure formed, high-density di-n-butyl phthalate glass and pressure induced departures from equilibrium state.
146:234505-234505.
2017
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Erratum: “Effect of mobile ions on the electric field needed to orient charged diblock copolymer thin films” [J. Chem. Phys. 143, 134902 (2015)].
145:219902-219902.
2016
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Sub-Tg features of glasses formed by cooling glycerol under pressure – Additional incompatibility of vibrational with configurational states in the depressurized, high density glass.
145:204506-204506.
2016
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Effects of electric field on thermodynamics and ordering of a dipolar liquid.
145:164502-164502.
2016
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Aging kinetics of levoglucosan orientational glass as a rate dispersion process and consequences for the heterogeneous dynamics view.
145:054501-054501.
2016
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Communication: Two types of flat-planes conditions in density functional theory.
145:031102-031102.
2016
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Response to “Comment on ‘Kohn–Sham exchange-correlation potentials from second-order reduced density matrices’” [J. Chem. Phys. 145, 037101 (2016)].
145:037102-037102.
2016
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Interpolation of property-values between electron numbers is inconsistent with ensemble averaging.
144:244112-244112.
2016
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Thermal conductivity of Glycerol’s liquid, glass, and crystal states, glass-liquid-glass transition, and crystallization at high pressures.
144:064504-064504.
2016
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Kohn–Sham exchange-correlation potentials from second-order reduced density matrices.
143:244116-244116.
2015
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Local and linear chemical reactivity response functions at finite temperature in density functional theory.
143:244117-244117.
2015
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Communication: Kohn-Sham theory for excited states of Coulomb systems.
143:191101-191101.
2015
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Revisiting the definition of the electronic chemical potential, chemical hardness, and softness at finite temperatures.
143:154103-154103.
2015
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Effect of mobile ions on the electric field needed to orient charged diblock copolymer thin films.
143:134902-134902.
2015
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Effects of stacking disorder on thermal conductivity of cubic ice.
143:054505-054505.
2015
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Kinetic-freezing and unfreezing of local-region fluctuations in a glass structure observed by heat capacity hysteresis.
142:214501-214501.
2015
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Excluded volume effects in compressed polymer brushes: A density functional theory.
142:124904-124904.
2015
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Regulating block copolymer phases via selective homopolymers.
142:124903-124903.
2015
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Structural fluctuations and orientational glass of levoglucosan—High stability against ordering and absence of structural glass.
142:104501-104501.
2015
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How pervasive is the Hirshfeld partitioning?.
142:044107-044107.
2015
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Effects of configurational changes on electrical resistivity during glass-liquid transition of two bulk metal-alloy glasses.
141:224508-224508.
2014
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Direct computation of parameters for accurate polarizable force fields.
141:194114-194114.
2014
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Non-exponential relaxation, fictive temperatures, and dispersive kinetics in the liquid-glass-liquid transition range of acetaminophen, sulfathiazole, and their mixtures.
141:174507-174507.
2014
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Deriving the Hirshfeld partitioning using distance metrics.
141:094103-094103.
2014
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Change in entropy in thermal hysteresis of liquid-glass-liquid transition and consequences of violating the Clausius theorem.
141:074502-074502.
2014
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An atomic charge model for graphene oxide for exploring its bioadhesive properties in explicit water.
141:044705-044705.
2014
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Statistical dynamics of classical systems: A self-consistent field approach.
140:244907-244907.
2014
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Projected seniority-two orbital optimization of the antisymmetric product of one-reference orbital geminal.
140:214114-214114.
2014
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Binding of solvated peptide (EPLQLKM) with a graphene sheet via simulated coarse-grained approach.
140:204901-204901.
2014
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Kinetic and electron-electron energies for convex sums of ground state densities with degeneracies and fractional electron number.
140:18A538-18A538.
2014
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Tight constraints on the exchange-correlation potentials of degenerate states.
140:18A537-18A537.
2014
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Shape variation of micelles in polymer thin films.
140:024903-024903.
2014
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Kinetics of lamellar formation on sparsely stripped patterns.
139:194903-194903.
2013
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Favorable adsorption of capped amino acids on graphene substrate driven by desolvation effect.
139:174711-174711.
2013
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Communication: A tractable design for a thermal transistor.
139:151102-151102.
2013
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Specific heat of hydrated lysozyme, water's contribution to its dynamics, and criteria for glass formation of biomaterials.
139:105102-105102.
2013
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Note: Effects of polydispersity on the phase behavior of AB diblock and BAB triblock copolymer melts: A dissipative particle dynamics simulation study.
139:096101-096101.
2013
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What can we learn about a dynamical length scale in glasses from measurements of surface mobility?.
139:084702-084702.
2013
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On the state of water in 2.4 nm cylindrical pores of MCM from dynamic and normal specific heat studies.
139:064507-064507.
2013
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Critical fluctuations in DOPC/DPPC-d62/cholesterol mixtures: 2H magnetic resonance and relaxation.
139:045104-045104.
2013
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Note: Molecular architecture dependent hydrogen-bonded motifs, entropy change, and dielectric permittivity of alcohols.
139:026101-026101.
2013
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Note: Effects of adding a viscosity-increasing 2 nm-size molecule on dielectric relaxation features and the dynamic heterogeneity view.
138:196101-196101.
2013
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Communication: A case where the hard/soft acid/base principle holds regardless of acid/base strength.
138:181106-181106.
2013
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Effects of electric field on the entropy, viscosity, relaxation time, and glass-formation.
138:154503-154503.
2013
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Non-exponential nature of calorimetric and other relaxations: Effects of 2 nm-size solutes, loss of translational diffusion, isomer specificity, and sample size.
138:12A511-12A511.
2013
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Nonequilibrium molecular dynamics simulation of pressure-driven water transport through modified CNT membranes.
138:124701-124701.
2013
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Self-assembled morphologies of ABA triblock copolymer brushes in selective solvents.
138:114905-114905.
2013
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ACKS2: Atom-condensed Kohn-Sham DFT approximated to second order.
138:074108-074108.
2013
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Effects of compositional polydispersity on gradient copolymer melts.
138:074906-074906.
2013
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Phase behaviors and ordering dynamics of diblock copolymer self-assembly directed by lateral hexagonal confinement.
137:194905-194905.
2012
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Effects of 2 nm size added heterogeneity on non-exponential dielectric response, and the dynamic heterogeneity view of molecular liquids.
137:104502-104502.
2012
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Communication: Thermal rectification in liquids by manipulating the solid-liquid interface.
137:081101-081101.
2012
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Nonequilibrium molecular dynamics simulation of water transport through carbon nanotube membranes at low pressure.
137:044102-044102.
2012
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Comment on “Dynamics of glass-forming liquids. XIII. Microwave heating in slow motion” [J. Chem. Phys. 130, 194509 (2009)].
137:027101-027101.
2012
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Longitudinal static optical properties of hydrogen chains: Finite field extrapolations of matrix product state calculations.
136:134110-134110.
2012
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Modifying thermal transport in electrically conducting polymers: Effects of stretching and combining polymer chains.
136:044901-044901.
2012
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Considerations on describing non-singlet spin states in variational second order density matrix methods.
136:014110-014110.
2012
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Stockholder projector analysis: A Hilbert-space partitioning of the molecular one-electron density matrix with orthogonal projectors.
136:014107-014107.
2012
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Pointing the way to the products? Comparison of the stress tensor and the second-derivative tensor of the electron density.
134:234106-234106.
2011
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Reactivity indicators for degenerate states in the density-functional theoretic chemical reactivity theory.
134:174103-174103.
2011
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Comment on “Heat capacity, enthalpy fluctuations, and configurational entropy in broken ergodic systems” [J. Chem. Phys. 133, 164503 (2010)].
134:147101-147101.
2011
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Ordering kinetics of block copolymers directed by periodic two-dimensional rectangular fields.
134:144901-144901.
2011
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Effect of pressure on thermal conductivity and pressure collapse of ice in a polymer-hydrogel and kinetic unfreezing at 1 GPa.
134:124903-124903.
2011
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Variational second order density matrix study of F3−: Importance of subspace constraints for size-consistency.
134:054115-054115.
2011
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Debye process and dielectric state of an alcohol in a nonpolar solvent.
134:044525-044525.
2011
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Two-channel conduction through polyacenes—Extension of the source–sink potential method to multichannel coupling to leads.
134:044119-044119.
2011
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Entropy change on the cooling and heating paths between liquid and glass and the residual entropy.
134:034515-034515.
2011
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Communication: Hilbert-space partitioning of the molecular one-electron density matrix with orthogonal projectors.
133:231103-231103.
2010
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Copper-phthalocyanine based metal–organic interfaces: The effect of fluorination, the substrate, and its symmetry.
133:214703-214703.
2010
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Real-space self-consistent mean-field theory study of ABC star triblock copolymers.
133:064904-064904.
2010
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Notes: Kinetic unfreezing of a binary alloy and configurational entropy.
133:056101-056101.
2010
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Quasi-Newton parallel geometry optimization methods.
133:034116-034116.
2010
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Strain-effect for controlled growth mode and well-ordered structure of quaterrylene thin films.
133:034706-034706.
2010
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Methods for finding transition states on reduced potential energy surfaces.
132:234110-234110.
2010
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Self-consistent field theory of polymer-ionic molecule complexation.
132:194103-194103.
2010
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Conformation of a tethered polymer in a leaky nanocavity.
132:174102-174102.
2010
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Partitioning of the molecular density matrix over atoms and bonds.
132:164111-164111.
2010
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Configurational and residual entropies of nonergodic crystals and the entropy’s behavior on glass formation.
132:124509-124509.
2010
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Chemical verification of variational second-order density matrix based potential energy surfaces for the N2 isoelectronic series.
132:114112-114112.
2010
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Subsystem constraints in variational second order density matrix optimization: Curing the dissociative behavior.
132:114113-114113.
2010
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Erratum: “Thermodiffusion in multicomponent hydrocarbon mixtures: Experimental investigations and computational analysis” [J. Chem. Phys. 131, 114505 (2009)].
132:099901-099901.
2010
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Photoelectron spectroscopy and density functional calculations of FenBO2− clusters.
132:074308-074308.
2010
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Phase equilibria in DOPC/DPPC: Conversion from gel to subgel in two component mixtures.
131:175103-175103.
2009
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Density-based energy decomposition analysis for intermolecular interactions with variationally determined intermediate state energies.
131:164112-164112.
2009
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Nonuniqueness of magnetic fields and energy derivatives in spin-polarized density functional theory.
131:154114-154114.
2009
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Measurements on thermodiffusion in ternary hydrocarbon mixtures at high pressure.
131:124508-124508.
2009
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Potentialphilicity and potentialphobicity: Reactivity indicators for external potential changes from density functional reactivity theory.
131:114106-114106.
2009
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Pressure-induced collapse of ice clathrate and hexagonal ice mixtures formed by freezing.
131:114503-114503.
2009
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Thermodiffusion in multicomponent hydrocarbon mixtures: Experimental investigations and computational analysis.
131:114505-114505.
2009
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Virial theorem in the Kohn–Sham density-functional theory formalism: Accurate calculation of the atomic quantum theory of atoms in molecules energies.
131:021101-021101.
2009
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Relationships between the third-order reactivity indicators in chemical density-functional theory.
130:244105-244105.
2009
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Microphase separation induced by differential interactions in diblock copolymer/homopolymer blends.
130:234904-234904.
2009
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Exact ionization potentials from wavefunction asymptotics: The extended Koopmans’ theorem, revisited.
130:194104-194104.
2009
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An electron-preceding perspective on the deformation of materials.
130:154104-154104.
2009
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Electron Compton-like quasielastic scattering from H2, D2, and HD.
130:144303-144303.
2009
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Does water need a λ-type transition?.
130:126102-126102.
2009
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Origin of the enthalpy features of water in 1.8 nm pores of MCM-41 and the large Cp increase at 210 K.
130:124518-124518.
2009
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Specific heat relaxation of an alcohol and implications for dielectric comparison.
130:124505-124505.
2009
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In situ x-ray diffraction studies of alkyl quaternary ammonium montmorillonite in a CO2 environment.
130:044705-044705.
2009
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Characterization of anisotropic poly(vinyl alcohol) hydrogel by small- and ultra-small-angle neutron scattering.
130:034903-034903.
2009
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Moving least-squares enhanced Shepard interpolation for the fast marching and string methods.
130:024103-024103.
2009
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Nature of the pressure-induced collapse of an ice clathrate by dielectric spectroscopy.
129:234505-234505.
2008
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Numerical simulation of phase separation coupled with crystallization.
129:154901-154901.
2008
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Self-assembly of grafted Y-shaped ABC triblock copolymers in solutions.
129:154903-154903.
2008
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Beyond electronegativity and local hardness: Higher-order equalization criteria for determination of a ground-state electron density.
129:054111-054111.
2008
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Configurational specific heat of molecular liquids by modulated calorimetry.
129:054501-054501.
2008
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On the use of relaxation times for comparing ultraviscous liquid dynamics.
129:056101-056101.
2008
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Non-normal Lanczos methods for quantum scattering.
129:034110-034110.
2008
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Numerical integration of exchange-correlation energies and potentials using transformed sparse grids.
128:224103-224103.
2008
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Universal mathematical identities in density functional theory: Results from three different spin-resolved representations.
128:204108-204108.
2008
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Local hardness equalization: Exploiting the ambiguity.
128:184108-184108.
2008
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Long time wave packet dynamics from energy eigenfunctions: Nonuniform energy resolution via adaptive bisection fast Fourier transformation.
127:184107-184107.
2007
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Comment on “Glass transition in pure and doped amorphous solid water: An ultrafast microcalorimetry study” [J. Chem. Phys. 125, 094501 (2006)].
127:157101-157101.
2007
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Self-assembly of diblock copolymers confined in cylindrical nanopores.
127:114906-114906.
2007
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Dielectric relaxation and crystallization of nanophase separated 1-propanol-isoamylbromide mixture.
127:094507-094507.
2007
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Quasielastic electron scattering from methane, methane-d4, methane-d2, ethylene, and 2-methylpropane.
127:084315-084315.
2007
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Kinetic coefficient of steps at the Si(111) crystal-melt interface from molecular dynamics simulations.
127:074703-074703.
2007
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Critical thoughts on computing atom condensed Fukui functions.
127:034102-034102.
2007
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Relaxation during polymerization on slow heating and the vibrational heat capacity of the polymers.
127:024903-024903.
2007
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Vibrational and configurational heat capacity of poly(vinyl acetate) from dynamic measurements.
127:014905-014905.
2007
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Computing Fukui functions without differentiating with respect to electron number. I. Fundamentals.
126:224107-224107.
2007
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Computing Fukui functions without differentiating with respect to electron number. II. Calculation of condensed molecular Fukui functions.
126:224108-224108.
2007
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Self-assembled morphologies of diblock copolymers confined in nanochannels: Effects of confinement geometry.
126:204903-204903.
2007
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Alternatives to the electron density for describing Coulomb systems.
126:144108-144108.
2007
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Critical analysis and extension of the Hirshfeld atoms in molecules.
126:144111-144111.
2007
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Composition dependence and the nature of endothermic freezing and exothermic melting.
126:124506-124506.
2007
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Density scaling and relaxation of the Pauli principle.
126:124111-124111.
2007
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Determining vibrational heat capacity and thermal expansivity and their change at glass-liquid transition.
126:114901-114901.
2007
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Relaxations and nano-phase-separation in ultraviscous heptanol-alkyl halide mixture.
126:034512-034512.
2007
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Spontaneous liquifaction of isomerizable molecular crystals.
126:021107-021107.
2007
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Woodward-Hoffmann rules in density functional theory: Initial hardness response.
125:214101-214101.
2006
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Relaxation time and elasticity during polymerization with DER 332.
125:156101-156101.
2006
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On the nonlinear variation of dc conductivity with dielectric relaxation time.
125:124501-124501.
2006
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Thermal conductivity of a polymerizing liquid.
125:054907-054907.
2006
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Dielectric relaxation and elasticity during polymerization.
125:014907-014907.
2006
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Legendre-transform functionals for spin-density-functional theory.
124:224108-224108.
2006
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Elucidating the hard/soft acid/base principle: A perspective based on half-reactions.
124:194107-194107.
2006
-
Simulated annealing study of asymmetric diblock copolymer thin films.
124:184708-184708.
2006
-
Equilibrium adsorption at crystal-melt interfaces in Lennard-Jones alloys.
124:164708-164708.
2006
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Evolution of vibrational properties during a macromolecule’s growth.
124:154906-154906.
2006
-
Heat capacity of tetrahydrofuran clathrate hydrate and of its components, and the clathrate formation from supercooled melt.
124:154507-154507.
2006
-
Effects of confinement on the order-disorder transition of diblock copolymer melts.
124:144902-144902.
2006
-
Kinetics of spontaneous change in the localized motions of D-sorbitol glass.
124:074509-074509.
2006
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Generalizations of the Hohenberg-Kohn theorem: I. Legendre Transform Constructions of Variational Principles for Density Matrices and Electron Distribution Functions.
124:054101-054101.
2006
-
Orientation polarization from faster motions in the ultraviscous and glassy diethyl phthalate and its entropy.
124:044513-044513.
2006
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Cylinder-gyroid-lamella transitions in diblock copolymer solutions: A simulated annealing study.
123:234902-234902.
2005
-
Heat capacity of water in nanopores.
123:214706-214706.
2005
-
The maximum hardness principle implies the hard/soft acid/base rule.
123:086101-086101.
2005
-
Endothermic freezing on heating and exothermic melting on cooling.
123:051104-051104.
2005
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On the notion of “1∕f noise” and data analysis for glassy water.
123:016102-016102.
2005
-
Simulated annealing study of morphological transitions of diblock copolymers in solution.
122:204905-204905.
2005
-
Water’s size-dependent freezing to cubic ice.
122:194504-194504.
2005
-
An elementary derivation of the hard/soft-acid/base principle.
122:141102-141102.
2005
-
Dielectric relaxation time of bulk water at 136–140K, background loss and crystallization effects.
122:144508-144508.
2005
-
Thermodynamic functions of water and ice confined to 2nm radius pores.
122:104712-104712.
2005
-
A dielectric fallacy in inferring Tg of water.
122:036101-036101.
2005
-
Hamilton-Jacobi equation for the least-action/least-time dynamical path based on fast marching method.
121:6667-6679.
2004
-
Time-dependent amorphization of ice at 0.8–0.9 GPa.
121:3936-3938.
2004
-
Spontaneous transformation of water’s high-density amorph and a two-stage crystallization to ice VI at 1 GPa: A dielectric study.
120:11662-11671.
2004
-
On the importance of the “density per particle” (shape function) in the density functional theory.
120:9969-9973.
2004
-
An ice phase of lowest thermal conductivity.
120:9612-9617.
2004
-
Water’s polyamorphic transitions and amorphization of ice under pressure.
120:6207-6213.
2004
-
Analysis of the conformational dependence of mass-metric tensor determinants in serial polymers with constraints.
121:12708-12708.
2004
-
Tests for thermodynamic state of water’s high-density amorph.
121:8428-8428.
2004
-
Librational heat capacity of fullerenes in the Einstein model.
119:11912-11916.
2003
-
Displacement of surface arsenic atoms by insertion of oxygen atoms into As–Ga backbonds.
119:9191-9198.
2003
-
Density-functional theory calculations with correct long-range potentials.
119:2978-2990.
2003
-
Water’s Tg-endotherm, sub-Tg peak of glasses and Tg of water.
119:2935-2937.
2003
-
On the entropy equations for a liquid’s relaxation time at high pressures.
119:635-637.
2003
-
Relaxation strength of localized motions in D-sorbitol and mimicry of glass-softening thermodynamics.
119:435-442.
2003
-
Nucleation of stable cylinders from a metastable lamellar phase in a diblock copolymer melt.
118:10293-10305.
2003
-
Stability of ice XII relative to ice V and ice VI at high pressures.
118:242-248.
2003
-
The gradual transition from mass-controlled to diffusion-controlled kinetics during melt polymerization.
117:9897-9902.
2002
-
Spontaneous decrease in the heat capacity of a glass.
117:8436-8441.
2002
-
Experimental evidence for the heat capacity maximum during a melt’s polymerization.
117:5086-5091.
2002
-
Amorphous solid water’s isotopic exchange kinetics.
117:2782-2789.
2002
-
Localized relaxation in a glass and the minimum in its orientational polarization contribution.
117:1714-1722.
2002
-
Time distributions for classically unallowed processes of a two-level system: Nonadiabatic tunneling and above-barrier reflection.
116:9158-9164.
2002
-
Variational principles for describing chemical reactions: Condensed reactivity indices.
116:8731-8744.
2002
-
Does water need a new Tg?.
116:8067-8073.
2002
-
Localized relaxation’s strength and its mimicry of glass-softening thermodynamics.
116:5908-5909.
2002
-
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.
116:4192-4201.
2002
-
Residual dipolar coupling in the CP/MAS nuclear magnetic resonance spectra of spin-1/2 nuclei coupled to quadrupolar nuclei application of floquet theory.
116:2464-2471.
2002
-
Chain statistics and the changes in the entropy and heat capacity during melt polymerization.
116:2310-2322.
2002
-
The entropy loss on supercooling a liquid and anharmonic contributions.
116:2043-2046.
2002
-
Use of crystal polymorphs for resolving an equilibrium liquid’s state on supercooling to 0 K.
116:1744-1747.
2002
-
Sum rules for exchange and correlation potentials.
115:4438-4443.
2001
-
The dielectric relaxation time of ice V, its partial anti-ferroelectric ordering and the role of Bjerrum defects.
115:3274-3280.
2001
-
The dilution wave in polymer crystallization is described by Fisher’s reaction-diffusion equation.
114:6958-6959.
2001
-
Adsorption of atomic oxygen on GaAs(001)-(2×4) and the resulting surface structures.
114:3215-3223.
2001
-
Erratum: “Intramolecular vibrational redistribution in aromatic molecules. I. Eigenstate resolved CH stretch first overtone spectra of benzene” [J. Chem. Phys. 113, 10583 (2000)].
114:3344-3344.
2001
-
Effects of induced steric hindrance on the dielectric behavior and H bonding in the supercooled liquid and vitreous alcohol.
114:4634-4634.
2001
-
Atoms in molecules, an axiomatic approach. I. Maximum transferability.
113:10886-10898.
2000
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Intramolecular vibrational redistribution in aromatic molecules. I. Eigenstate resolved CH stretch first overtone spectra of benzene.
113:10583-10596.
2000
-
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)].
113:10412-10412.
2000
-
Chemically selective adsorption of molecular oxygen on GaAs(100)c(2×8).
113:9224-9232.
2000
-
Relative reactivity of arsenic and gallium dimers and backbonds during the adsorption of molecular oxygen on GaAs(100)(6×6).
113:9217-9223.
2000
-
The temperature and polymerization effects on the relaxation time and conductivity, and the evolution of the localized motions.
113:6957-6965.
2000
-
Fast simulation of dynamic two-dimensional nuclear magnetic resonance spectra for systems with many spins or exchange sites.
113:4505-4514.
2000
-
Dual Lanczos simulation of dynamic nuclear magnetic resonance spectra for systems with many spins or exchange sites.
113:3270-3281.
2000
-
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.
113:2060-2063.
2000
-
An equilibrium supercooled liquid’s entropy and enthalpy in the Kauzmann and the third law extrapolations, and a proposed experimental resolution.
113:751-761.
2000
-
Configurational and vibrational entropies and molecular relaxation in supercooled water.
112:10957-10965.
2000
-
A resolution for the enigma of a liquid’s configurational entropy-molecular kinetics relation.
112:8958-8969.
2000
-
An estimate for the Gibbs energy of amorphous solid waters and differences between the low-density amorph and glassy water.
112:8573-8580.
2000
-
Contributions to the entropy of a glass and liquid, and the dielectric relaxation time.
112:7518-7523.
2000
-
Alternative definition of exchange-correlation charge in density functional theory.
111:6197-6203.
1999
-
Tailored grids for numerical simulation of quantum molecular dynamics.
111:4362-4372.
1999
-
Inner shell excitation spectroscopy of transient molecules: HBS, HBO, and H3B3O3.
111:3468-3478.
1999
-
Water↔ice transformation in micron-size droplets in emulsions.
111:3115-3120.
1999
-
Temperature modulation effects on a material’s properties: Thermodynamics and dielectric relaxation during polymerization.
110:11592-11598.
1999
-
Reversal in the dielectric relaxation time during polymerization: Thermal energy compensation on macromolecular growth.
110:10599-10605.
1999
-
An interpretation for the thermodynamic features of ice Ih↔ice XI transformation.
109:9543-9548.
1998
-
Thermodynamics of water-cubic ice and other liquid-solid coexistence in nanometer-size particles.
109:1070-1073.
1998
-
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)].
108:7923-7923.
1998
-
Monte-Carlo simulations of polymer crystallization in dilute solution.
108:4305-4314.
1998
-
The Gibbs–Thomson effect and intergranular melting in ice emulsions: Interpreting the anomalous heat capacity and volume of supercooled water.
107:10154-10165.
1997
-
Simulation of many-spin system dynamics via sparse matrix methodology.
106:5928-5936.
1997
-
The effects of pressure and temperature on molecular dynamics during linear‐chain polymerization by dielectric measurements.
105:10621-10631.
1996
-
Evidence for kinetic effects in the folding of large RNA molecules.
105:7152-7157.
1996
-
Water’s character from dielectric relaxation above its Tg.
105:7079-7082.
1996
-
The effects of covalent bonds on the localized relaxations in the glassy states of linear chain and network macromolecules.
104:5683-5689.
1996
-
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)].
104:414-414.
1996
-
Localized relaxations in the glassy states of several molecular materials before and after their polymerization.
103:7611-7617.
1995
-
Generalized overlap amplitudes using the extended Koopmans’ theorem for Be.
103:6556-6561.
1995
-
Monte Carlo simulation of sequential decay processes: Application to argon cluster evaporation at zero pressure.
103:6151-6163.
1995
-
Kinetics of crystallizing D2O water near 150 K by Fourier transform infrared spectroscopy and a comparison with the corresponding calorimetric studies on H2O water.
103:545-550.
1995
-
Dielectric spectroscopy of a polymerizing liquid and the evolution of molecular dynamics with increase in the number of covalent bonds.
103:440-450.
1995
-
Dynamics of a molecule’s growth: Ultrasonic relaxation studies.
102:6301-6307.
1995
-
Phase transition and entropy of amorphous ices.
102:6224-6229.
1995
-
Calorimetric effects of intergranular water in ice.
102:4987-4990.
1995
-
Argon cluster evaporation dynamics.
102:4227-4238.
1995
-
Experimental and theoretical studies of the (C 1s−1,π*)3Π state of CO: Momentum transfer dependence and vibrational structure.
101:10429-10435.
1994
-
Near infrared 3ν2 overtone band of H+3.
100:6263-6266.
1994
-
Self‐quenching of nitrobenzoxadiazole labeled phospholipids in lipid membranes.
100:6019-6027.
1994
-
Intergranular liquid in solids and premelting of ice.
100:4548-4553.
1994
-
Crystallization kinetics of water below 150 K.
100:2743-2747.
1994
-
Entropy of buckminsterfullerene at 0 K.
100:2220-2222.
1994
-
The growth of polymer crystals at the transition from extended chains to folded chains.
100:640-648.
1994
-
Nonstatistical inversion dynamics of T‐shaped Ar3. II. Separatrix transition states.
99:7793-7806.
1993
-
Simulation of ionic diffusion in solid polymer electrolytes with correlated chain motion.
99:2001-2003.
1993
-
A defect theory for the glass transition and residual entropy of hyperquenched water.
98:7324-7329.
1993
-
K‐shell spectroscopy of Ar clusters.
98:6820-6826.
1993
-
Ar 2p spectroscopy of free argon clusters.
98:2653-2663.
1993
-
Long time tails in canonical ensemble unimolecular decay.
97:8661-8671.
1992
-
Dielectric relaxation spectroscopy of reaction‐controlled slowing of molecular diffusion in liquids.
97:6677-6686.
1992
-
Dielectric study of the structure of hyperquenched glassy water and its crystallized forms.
97:5851-5855.
1992
-
Nonstatistical inversion dynamics of T‐shaped Ar3.
97:1227-1239.
1992
-
Monte Carlo sampling for atomic and molecular clusters with fixed energy and angular momentum.
96:2203-2216.
1992
-
EJ ensemble momentum sampling.
95:9172-9175.
1991
-
Isotope and impurity effects on the glass transition and crystallization of pressure‐amorphized hexagonal and cubic ice.
95:6849-6855.
1991
-
Dipolar and conductivity relaxations in LiCl–propylene glycol systems.
95:5990-5998.
1991
-
Scaling behavior of polyelectrolytes and polyampholytes: Simulation by an ensemble growth method.
95:4506-4518.
1991
-
The dielectric behavior of vapor‐deposited amorphous solid water and of its crystalline forms.
95:2955-2964.
1991
-
Effect of ions on intermolecular association and sub‐Tg dielectric relaxation in isomeric octanols.
95:2020-2025.
1991
-
Theory of polyampholyte solutions.
94:1543-1554.
1991
-
Isotope effect on the glass transition and crystallization of hyperquenched glassy water.
92:6742-6746.
1990
-
Enthalpy relaxation of glassy water.
92:809-810.
1990
-
Statistical dynamics and kinetics of unimolecular processes.
91:6839-6857.
1989
-
Statistical dynamical theory of isomerization.
91:4679-4699.
1989
-
Contribution to the theory of diffusion‐reaction controlled Liesegang patterns.
90:1499-1504.
1989
-
Nonstatistical unimolecular decay in quasiperiodic systems.
90:96-104.
1989
-
Semiclassical localization in a one‐dimensional random analytic potential.
89:5764-5776.
1988
-
Electromotive force measurements in liquid K–Te solutions with a potassium β alumina electrolyte.
89:5070-5077.
1988
-
Characteristics of power spectra for regular and chaotic systems.
88:1481-1496.
1988
-
Fractal growth in impurity‐controlled solidification in lipid monolayers.
87:6706-6709.
1987
-
Relaxation rates in chaotic and quasiperiodic systems.
87:6437-6448.
1987
-
Inner‐shell excitations in weak‐bond molecules.
87:4344-4360.
1987
-
K‐shell shape resonances and intramolecular bond lengths. Comments on ‘‘The relationship between shape resonances and bond lengths’’.
87:3253-3255.
1987
-
Laser determinations of ‘‘hot band’’ quantum yields: Br*(2P1/2) formation in the continuum absorption of Br2 at 510–550 nm.
87:2700-2708.
1987
-
A quantitative experimental study of the core excited electronic states of formamide, formic acid, and formyl fluoride.
87:830-839.
1987
-
Collision‐induced dissociation of laser‐excited Br2[B 3Π(0+u);v’, J’]: Formation of Br*(2P1/2)+Br(2P3/2) at energies 1–5 kT below dissociation.
86:6801-6812.
1987
-
An analysis for β‐process in several molecular glasses.
85:6811-6812.
1986
-
Carbon K‐shell excitation of gaseous and condensed cyclic hydrocarbons: C3H6, C4H8, C5H8, C5H10, C6H10, C6H12, and C8H8.
85:4849-4862.
1986
-
Inner shell excitation of thiophene and thiolane: Gas, solid, and monolayer states.
85:4835-4848.
1986
-
Photoelectron study of the valence level cross sections of XeF2 from 21 to 50 eV photon energy.
84:3603-3609.
1986
-
Application of an InGaAsP diode laser to probe photodissociation dynamics: I* quantum yields from n‐ and i‐C3F7I and CH3I by laser gain vs absorption spectroscopy.
84:2143-2149.
1986
-
Resonances in the K shell excitation spectra of benzene and pyridine: Gas phase, solid, and chemisorbed states.
83:6099-6107.
1985
-
Accurate quantum yields by laser gain vs absorption spectroscopy: Investigation of Br/Br* channels in photofragmentation of Br2 and IBr.
83:3402-3412.
1985
-
Auger energy shifts and core level relaxation energies in XeF2, XeF4, and XeF6.
82:4809-4812.
1985
-
Determination of intramolecular bond lengths in gas phase molecules from K shell shape resonances.
81:4906-4914.
1984
-
Effect of temperature and pressure on translational lattice vibrations and permittivity of ice.
80:5163-5169.
1984
-
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.
80:3927-3935.
1984
-
The electrostatic field and the molecular dipole moment in the polymorphs of ice.
80:4413-4422.
1984
-
Kinetic oscillations in oxidation of CO over Pt(100): A study by Rutherford backscattering, nuclear microanalysis, LEED, and work function techniques.
80:3859-3865.
1984
-
Infrared double resonance spectroscopy of V‐T, R relaxation of HF(v=1): Direct measurement of the high‐J populations.
80:1839-1852.
1984
-
Absolute coverages and hysteresis phenomena associated with the CO‐induced Pt(100) hex⇄(1×1) phase transition.
79:3529-3533.
1983
-
A study of carrier generation mechanism in x‐metal‐free phthalocyanine.
78:1552-1558.
1983
-
Dielectric relaxations in a supercooled liquid and glassy smectic phase.
77:5165-5172.
1982
-
Effect of annealing on the secondary relaxations in glasses.
77:4619-4626.
1982
-
Ionized impurity induced photocarrier generation in organic energy conversion systems.
77:498-508.
1982
-
Electric field induced fluorescence quenching and photocarrier generation in x‐metal‐free phthalocyanine.
76:2714-2719.
1982
-
The dielectric properties of ice Ih in the range 272–133 K.
75:1333-1340.
1981
-
Nonempirical molecular orbital calculations for hydrogen bonded molecular solids: Molecular dipole and quadrupole moments for solid HF and HCl.
74:5780-5784.
1981
-
The dipolar correlation factor, the electrostatic field, the dipole moment, and the Coulombic interaction energy of water molecules in clathrate hydrates.
74:1326-1336.
1981
-
Erratum: Dielectric properties of ice VII and ice VIII and the phase boundary between ice VI and VII [J. Chem. Phys. 61, 4292 (1974)].
73:4150-4150.
1980
-
Vibrational contribution to molecular polarizabilities and hyperpolarizabilities.
73:2899-2901.
1980
-
The orientational correlation parameter and the dipole moment of a water molecule in ice VI.
72:3201-3205.
1980
-
A Mössbauer study of xenon compounds.
70:3247-3253.
1979
-
Evidence for a very slow transformation in ice VI at low temperatures.
70:2094-2097.
1979
-
Electric field-induced fluorescence quenching in organic photoconductors.
71:5090-5090.
1979
-
The singular points of frequency-dependent polarizabilities from time-dependent Hartree–Fock theory.
70:1008-1008.
1979
-
Effect of pressure on the Raman spectrum of translational lattice vibrations in ice.
69:5557-5558.
1978
-
Pulsed photoconductivity action spectra of β‐metalfree phthalocyanine thin films.
66:5076-5082.
1977
-
Mössbauer spectroscopy of KrF2 and KrF2⋅MF5 (M=As, Sb).
66:2627-2630.
1977
-
Molecular orbital theory for nonregular polymer chains: Distortions of an infinite chain of hydrogen molecules.
67:2788-2788.
1977
-
Dielectric properties of ice VI at low temperatures.
64:4484-4489.
1976
-
The dielectric properties of H2O and D2O ice Ih at MHz frequencies.
64:3998-4005.
1976
-
Mössbauer spectroscopy of KrF2 and KrF2· MF5 (M=As, Sb).
66:2627-2630.
1976
-
The kinetics of ionic/metallic ion‐exchangers.
63:734-739.
1975
-
Study of the low‐temperature ’’transition’’ in ice Ih by thermally stimulated depolarization measurements.
62:4213-4223.
1975
-
Microwave absorption and molecular structure. LXXXII. The dielectric relaxation mechanisms of benzyl‐ and benzoylpyridines.
62:1399-1401.
1975
-
Intermolecular charge transfer in molecular crystals.
5389-5395.
1974
-
Dielectric properties of ice VII and VIII and the phase boundary between ice VI and VII.
61:4292-4300.
1974
-
Optical birefringence in the solid isotopic methanes.
58:5639-5648.
1973
-
Erratum: Self‐consistent perturbation theory of nuclear spin‐coupling constants: Application to couplings involving fluorine.
58:4714-4714.
1973
-
Intrinsic mobility of molecular glasses.
58:1766-1770.
1973
-
Diffusion interactions in glasses arising from discontinuities in anion concentration.
58:777-787.
1973
-
Nuclear Spin Conversion in CH4by Neutron Scattering.
57:5007-5008.
1972
-
Spin Isomerization and the Second Transition in Solid CH4.
57:1793-1794.
1972
-
Dielectric Relaxation of Rigid Molecules in Supercooled Decalin.
56:4411-4418.
1972
-
Molecular Orbital Theory for Infinite Systems: Hydrogen‐Bonded Molecular Crystals.
56:2011-2016.
1972
-
Viscous Liquids and the Glass Transition. III. Secondary Relaxations in Aliphatic Alcohols and Other Nonrigid Molecules.
55:4245-4252.
1971
-
Self‐Consistent Perturbation Theory of Nuclear Spin‐Coupling Constants: Application to Couplings Involving Carbon and Fluorine.
55:950-963.
1971
-
Molecular‐Orbital Theory for Infinite Systems: Regular Polymer Chains.
54:2667-2673.
1971
-
Study of the Interaction of Ammonia with Tungsten Surfaces by Thermal Desorption Spectrometry.
54:950-961.
1971
-
Perturbed Angular Correlation Study of the Environment of 111Cd Nuclei in Ice.
53:759-763.
1970
-
Vibration Spectra of Carboxylic Acids by Neutron Spectroscopy.
52:5740-5745.
1970
-
Vibration Spectra of Hydrogen Bonds by Neutron Energy‐Loss Spectrometry.
52:1828-1831.
1970
-
Ammonia Decomposition on Tungsten Surfaces.
52:1014-1015.
1970
-
CNDO Molecular‐Orbital Theory of Molecular Spectra. III. Calculations for the Fluorosulfate Radical.
50:4565-4571.
1969
-
Study of the Pressure Dependence of Dielectric Polarization.
50:2046-2052.
1969
-
Electron Spin Resonance of Mn2+in α‐Sr2P2O7.
49:3653-3656.
1968
-
Recombination Lifetime of Laser‐Stimulated Recombination Luminescence in a Rigid Organic Solution.
48:4326-4327.
1968
-
Evidence for Structural Transformation in Liquid Octyl Alcohols from PVT Studies.
48:3407-3408.
1968
-
Vanadium Quadrupole Coupling Tensor in KVO3.
48:1416-1417.
1968
-
Field‐Emission Study of the Adsorption and Decomposition of Ammonia on Tungsten.
48:623-636.
1968
-
Semiempirical Molecular‐Orbital Theory of Molecular Spectra. II. Approximate Open‐Shell Theory.
47:2736-2743.
1967
-
CNDO Molecular‐Orbital Theory of Molecular Spectra. I. The Virtual‐Orbital Approximation to Excited States.
47:792-797.
1967
-
Approximate Self‐Consistent Molecular Orbital Theory. IV. Calculations on Molecules Including the Elements Sodium through Chlorine.
47:158-174.
1967
-
Nuclear Magnetic Resonance Study of V2O5.
46:4959-4962.
1967
-
Proposed New Mechanism for the Decomposition of Ammonia on Tungsten.
45:3148-3149.
1966
-
Photo‐ and Radiation‐Induced cis—trans Isomerization of Several 2‐Olefins.
45:1503-1505.
1966
-
Approximate Self‐Consistent Molecular Orbital Theory. I. Invariant Procedures.
43:S129-S135.
1965
-
Radiationless Transitions and Deuterium Effect on Fluorescence Lifetimes of Some Aromatic Hydrocarbons.
42:3025-3026.
1965
-
Radiationless Transitions and Deuterium Effect on Luminescence of Some Aromatics.
41:3257-3259.
1964
-
Zeeman and Uniaxial Stress Spectra of CaF2(Eu2+).
38:279-280.
1963
-
Effect of Uniaxial Stress on the Spectrum of CaF2(Sm2+).
37:196-197.
1962
-
Ground State of the C2 Molecule.
31:1128-1128.
1959
-
Infrared Emission Spectra from a Carbon Furnace.
29:1418-1419.
1958
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