Journal of Chemical Physics
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publication venue for
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Phase behavior of x-shaped liquid crystalline macromolecules..
162:114904.
2025
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Meijer-G and other resummation strategies for the Møller-Plesset perturbation series..
161:194112.
2024
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Inferring the existence of hydrogen bonds directly from statistical analysis of molecular dynamics trajectories..
161:174116.
2024
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Nucleation and phase transition of decagonal quasicrystals..
161:164503.
2024
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Surface plasmons on silver gratings transform pyrolytic carbon into luminescent graphitized carbon dots..
161:144702.
2024
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ModelHamiltonian: A Python-scriptable library for generating 0-, 1-, and 2-electron integrals..
161:132503.
2024
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PyCI: A Python-scriptable library for arbitrary determinant CI..
161:132502.
2024
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GBasis: A Python library for evaluating functions, functionals, and integrals expressed with Gaussian basis functions.
161:042503.
2024
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Grid: A Python library for molecular integration, interpolation, differentiation, and more.
160:172503.
2024
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The tale of HORTON: Lessons learned in a decade of scientific software development.
160:162501.
2024
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Coupled cluster-inspired geminal wavefunctions.
160:144108.
2024
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Energy is not a convex function of particle number for r−k interparticle potentials with k > log34.
160:044110.
2024
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Topological analysis of information-theoretic quantities in density functional theory.
159:054112.
2023
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Fractionation factors reveal hidden frustration in an ancient allosteric module.
158:121101.
2023
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Inverse molecular design and parameter optimization with Hückel theory using automatic differentiation.
158:104801.
2023
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Surface and bulk relaxation of vapor-deposited polystyrene glasses.
158:094901.
2023
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Properties of the density functional response kernels and its implications on chemistry.
157:114102.
2022
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Constrained iterative Hirshfeld charges: A variational approach.
156:194109.
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.
2022
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Electron energy-loss spectroscopy of surface plasmon activity in wrinkled gold structures.
153:224703.
2020
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Anisotropy and anharmonicity in polystyrene stable glass.
153:214508.
2020
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Molecular dynamics modeling of lithium ion intercalation induced change in the mechanical properties of LixMn2O4.
153:164712.
2020
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Richardson–Gaudin mean-field for strong correlation in quantum chemistry.
153:104110.
2020
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Elastic properties of self-assembled bilayer membranes: Analytic expressions via asymptotic expansion.
152:244121.
2020
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Electronic properties of Pb-I deficient lead halide perovskites.
151:234704.
2019
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Evolution of protein interfaces in multimers and fibrils.
150:225102.
2019
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A sequential nanopore-channel device for polymer separation.
149:174903.
2018
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Chemical hardness: Temperature dependent definitions and reactivity principles.
149:124110.
2018
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Composition effect on thermophobicity of ternary mixtures: An enhanced molecular dynamics method.
149:034502.
2018
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Note: Maximum hardness and minimum electrophilicity principles.
148:196101.
2018
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An improved molecular dynamics algorithm to study thermodiffusion in binary hydrocarbon mixtures.
148:104507.
2018
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Method for making 2-electron response reduced density matrices approximately N-representable.
148:084104.
2018
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Bonding reactivity descriptor from conceptual density functional theory and its applications to elucidate bonding formation.
147:134303.
2017
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Finite temperature grand canonical ensemble study of the minimum electrophilicity principle.
147:124103.
2017
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Thermodynamic responses of electronic systems.
147:094105.
2017
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Thermodynamic hardness and the maximum hardness principle.
147:074113.
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.
2016
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Communication: Two types of flat-planes conditions in density functional theory.
145:031102.
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.
2016
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Interpolation of property-values between electron numbers is inconsistent with ensemble averaging.
144:244112.
2016
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Kohn–Sham exchange-correlation potentials from second-order reduced density matrices.
143:244116.
2015
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Local and linear chemical reactivity response functions at finite temperature in density functional theory.
143:244117.
2015
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Communication: Kohn-Sham theory for excited states of Coulomb systems.
143:191101.
2015
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Revisiting the definition of the electronic chemical potential, chemical hardness, and softness at finite temperatures.
143:154103.
2015
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Effect of mobile ions on the electric field needed to orient charged diblock copolymer thin films.
143:134902.
2015
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Excluded volume effects in compressed polymer brushes: A density functional theory.
142:124904.
2015
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Regulating block copolymer phases via selective homopolymers.
142:124903.
2015
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How pervasive is the Hirshfeld partitioning?.
142:044107-044107.
2015
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Direct computation of parameters for accurate polarizable force fields.
141:194114.
2014
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Deriving the Hirshfeld partitioning using distance metrics.
141:094103.
2014
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An atomic charge model for graphene oxide for exploring its bioadhesive properties in explicit water.
141:044705.
2014
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Statistical dynamics of classical systems: A self-consistent field approach.
140:244907.
2014
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Projected seniority-two orbital optimization of the antisymmetric product of one-reference orbital geminal.
140:214114.
2014
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Binding of solvated peptide (EPLQLKM) with a graphene sheet via simulated coarse-grained approach.
140:204901.
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.
2014
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Tight constraints on the exchange-correlation potentials of degenerate states.
140:18A537.
2014
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A full-dimensional quantum dynamical study of H2+H2 collisions: coupled-states versus close-coupling formulation..
140:064308.
2014
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Shape variation of micelles in polymer thin films.
140:024903.
2014
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Kinetics of lamellar formation on sparsely stripped patterns.
139:194903.
2013
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Favorable adsorption of capped amino acids on graphene substrate driven by desolvation effect.
139:174711.
2013
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Communication: A tractable design for a thermal transistor.
139:151102.
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.
2013
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What can we learn about a dynamical length scale in glasses from measurements of surface mobility?.
139:084702.
2013
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Critical fluctuations in DOPC/DPPC-d62/cholesterol mixtures: 2H magnetic resonance and relaxation.
139:045104.
2013
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Communication: A case where the hard/soft acid/base principle holds regardless of acid/base strength.
138:181106.
2013
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Ultracold collisions of O(1D) and H2: the effects of H2 vibrational excitation on the production of vibrationally and rotationally excited OH..
138:164310.
2013
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Nonequilibrium molecular dynamics simulation of pressure-driven water transport through modified CNT membranes.
138:124701.
2013
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Self-assembled morphologies of ABA triblock copolymer brushes in selective solvents.
138:114905.
2013
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Vibration-vibration and vibration-translation energy transfer in H2-H2 collisions: a critical test of experiment with full-dimensional quantum dynamics..
138:104302.
2013
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ACKS2: Atom-condensed Kohn-Sham DFT approximated to second order.
138:074108.
2013
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Effects of compositional polydispersity on gradient copolymer melts.
138:074906.
2013
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Phase behaviors and ordering dynamics of diblock copolymer self-assembly directed by lateral hexagonal confinement.
137:194905.
2012
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Communication: Thermal rectification in liquids by manipulating the solid-liquid interface.
137:081101.
2012
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Nonequilibrium molecular dynamics simulation of water transport through carbon nanotube membranes at low pressure.
137:044102.
2012
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Longitudinal static optical properties of hydrogen chains: Finite field extrapolations of matrix product state calculations.
136:134110.
2012
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Modifying thermal transport in electrically conducting polymers: Effects of stretching and combining polymer chains.
136:044901.
2012
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Considerations on describing non-singlet spin states in variational second order density matrix methods.
136:014110.
2012
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Stockholder projector analysis: A Hilbert-space partitioning of the molecular one-electron density matrix with orthogonal projectors.
136:014107.
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.
2011
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Quantum dynamics of rovibrational transitions in H2-H2 collisions: internal energy and rotational angular momentum conservation effects..
134:214303.
2011
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Reactivity indicators for degenerate states in the density-functional theoretic chemical reactivity theory.
134:174103.
2011
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Ordering kinetics of block copolymers directed by periodic two-dimensional rectangular fields.
134:144901.
2011
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Variational second order density matrix study of $\mathrm{F_3^-}$F3−: Importance of subspace constraints for size-consistency.
134:054115.
2011
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Two-channel conduction through polyacenes—Extension of the source–sink potential method to multichannel coupling to leads.
134:044119.
2011
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Full-dimensional quantum dynamics calculations of H(2)-H(2) collisions..
134:014301.
2011
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Communication: Hilbert-space partitioning of the molecular one-electron density matrix with orthogonal projectors.
133:231103.
2010
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Copper-phthalocyanine based metal–organic interfaces: The effect of fluorination, the substrate, and its symmetry.
133:214703.
2010
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Real-space self-consistent mean-field theory study of ABC star triblock copolymers.
133:064904.
2010
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Quasi-Newton parallel geometry optimization methods.
133:034116.
2010
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Strain-effect for controlled growth mode and well-ordered structure of quaterrylene thin films.
133:034706.
2010
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Methods for finding transition states on reduced potential energy surfaces.
132:234110.
2010
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Self-consistent field theory of polymer-ionic molecule complexation.
132:194103.
2010
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Conformation of a tethered polymer in a leaky nanocavity.
132:174102.
2010
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Partitioning of the molecular density matrix over atoms and bonds.
132:164111.
2010
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Chemical verification of variational second-order density matrix based potential energy surfaces for the N2 isoelectronic series.
132:114112.
2010
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Subsystem constraints in variational second order density matrix optimization: Curing the dissociative behavior.
132:114113.
2010
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Erratum: “Thermodiffusion in multicomponent hydrocarbon mixtures: Experimental investigations and computational analysis” [J. Chem. Phys. 131, 114505 (2009)].
132:099901.
2010
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Photoelectron spectroscopy and density functional calculations of FenBO2− clusters.
132:074308.
2010
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Phase equilibria in DOPC/DPPC: Conversion from gel to subgel in two component mixtures.
131:175103.
2009
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Density-based energy decomposition analysis for intermolecular interactions with variationally determined intermediate state energies.
131:164112.
2009
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Nonuniqueness of magnetic fields and energy derivatives in spin-polarized density functional theory.
131:154114.
2009
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Measurements on thermodiffusion in ternary hydrocarbon mixtures at high pressure.
131:124508.
2009
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Potentialphilicity and potentialphobicity: Reactivity indicators for external potential changes from density functional reactivity theory.
131:114106.
2009
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Thermodiffusion in multicomponent hydrocarbon mixtures: Experimental investigations and computational analysis.
131:114505.
2009
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Network of hydrogen bonds in Pro-Ala-Pro and Pro-Phe-Pro diamides: A first principles study of Ala→Phe point mutation in proline environment.
131:035105.
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.
2009
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Relationships between the third-order reactivity indicators in chemical density-functional theory.
130:244105.
2009
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Microphase separation induced by differential interactions in diblock copolymer/homopolymer blends.
130:234904.
2009
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Exact ionization potentials from wavefunction asymptotics: The extended Koopmans’ theorem, revisited.
130:194104.
2009
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An electron-preceding perspective on the deformation of materials.
130:154104.
2009
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Electron Compton-like quasielastic scattering from H2, D2, and HD.
130:144303.
2009
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In situ x-ray diffraction studies of alkyl quaternary ammonium montmorillonite in a CO2 environment.
130:044705.
2009
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Characterization of anisotropic poly(vinyl alcohol) hydrogel by small- and ultra-small-angle neutron scattering.
130:034903.
2009
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Moving least-squares enhanced Shepard interpolation for the fast marching and string methods.
130:024103.
2009
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Numerical simulation of phase separation coupled with crystallization.
129:154901.
2008
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Self-assembly of grafted Y-shaped ABC triblock copolymers in solutions.
129:154903.
2008
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Beyond electronegativity and local hardness: Higher-order equalization criteria for determination of a ground-state electron density.
129:054111.
2008
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Non-normal Lanczos methods for quantum scattering.
129:034110.
2008
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Numerical integration of exchange-correlation energies and potentials using transformed sparse grids.
128:224103.
2008
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Universal mathematical identities in density functional theory: Results from three different spin-resolved representations.
128:204108.
2008
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Local hardness equalization: Exploiting the ambiguity.
128:184108.
2008
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Effect of Co doping on catalytic activity of small Pt clusters..
128:124704.
2008
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Long time wave packet dynamics from energy eigenfunctions: Nonuniform energy resolution via adaptive bisection fast Fourier transformation.
127:184107.
2007
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Self-assembly of diblock copolymers confined in cylindrical nanopores.
127:114906.
2007
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Quasielastic electron scattering from methane, methane-d4, methane-d2, ethylene, and 2-methylpropane.
127:084315.
2007
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Kinetic coefficient of steps at the Si(111) crystal-melt interface from molecular dynamics simulations.
127:074703.
2007
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Critical thoughts on computing atom condensed Fukui functions.
127:034102.
2007
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Computing Fukui functions without differentiating with respect to electron number. I. Fundamentals.
126:224107.
2007
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Computing Fukui functions without differentiating with respect to electron number. II. Calculation of condensed molecular Fukui functions.
126:224108.
2007
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Self-assembled morphologies of diblock copolymers confined in nanochannels: Effects of confinement geometry.
126:204903.
2007
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Alternatives to the electron density for describing Coulomb systems.
126:144108.
2007
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Critical analysis and extension of the Hirshfeld atoms in molecules.
126:144111.
2007
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Density scaling and relaxation of the Pauli principle.
126:124111.
2007
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Woodward-Hoffmann rules in density functional theory: Initial hardness response.
125:214101.
2006
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Legendre-transform functionals for spin-density-functional theory.
124:224108.
2006
-
Elucidating the hard/soft acid/base principle: A perspective based on half-reactions.
124:194107.
2006
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Simulated annealing study of asymmetric diblock copolymer thin films.
124:184708.
2006
-
Equilibrium adsorption at crystal-melt interfaces in Lennard-Jones alloys.
124:164708.
2006
-
Effects of confinement on the order-disorder transition of diblock copolymer melts.
124:144902.
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.
2006
-
Cylinder-gyroid-lamella transitions in diblock copolymer solutions: A simulated annealing study.
123:234902.
2005
-
The maximum hardness principle implies the hard/soft acid/base rule.
123:086101.
2005
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Simulated annealing study of morphological transitions of diblock copolymers in solution.
122:204905.
2005
-
An elementary derivation of the hard/soft-acid/base principle.
122:141102.
2005
-
Analysis of the conformational dependence of mass-metric tensor determinants in serial polymers with constraints.
121:12708-12720.
2004
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Hamilton-Jacobi equation for the least-action/least-time dynamical path based on fast marching method.
121:6667-6679.
2004
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On the importance of the “density per particle” (shape function) in the density functional theory.
120:9969-9973.
2004
-
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
-
Nucleation of stable cylinders from a metastable lamellar phase in a diblock copolymer melt.
118:10293-10305.
2003
-
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
-
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
-
Sum rules for exchange and correlation potentials.
115:4438-4443.
2001
-
The dilution wave in polymer crystallization is described by Fisher’s reaction-diffusion equation.
114:6958-6959.
2001
-
Observation of multiple step de-excitation in luminescent single conjugated polymers.
114:3848-3852.
2001
-
Adsorption of atomic oxygen on GaAs(001)-(2×4) and the resulting surface structures.
114:3215-3223.
2001
-
Atoms in molecules, an axiomatic approach. I. Maximum transferability.
113:10886-10898.
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
-
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
-
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
-
Monte-Carlo simulations of polymer crystallization in dilute solution.
108:4305-4314.
1998
-
Simulation of many-spin system dynamics via sparse matrix methodology.
106:5928-5936.
1997
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Evidence for kinetic effects in the folding of large RNA molecules.
105:7152-7157.
1996
-
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
-
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
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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
-
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
-
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
-
E
J ensemble momentum sampling.
95:9172-9175.
1991
-
Scaling behavior of polyelectrolytes and polyampholytes: Simulation by an ensemble growth method.
95:4506-4518.
1991
-
Theory of polyampholyte solutions.
94:1543-1554.
1991
-
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 k
T below dissociation.
86:6801-6812.
1987
-
Carbon K-shell excitation of gaseous and condensed cyclic hydrocarbons: C3H6, C4H8, C5H8, C5H1, C6H1, 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
-
Carbon K-shell electron energy loss spectra of 1- and 2-butenes, t
r
a
n
s-1,3-butadiene, and perfluoro-2-butene. Carbon–carbon bond lengths from continuum shape resonances.
80:3927-3935.
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
-
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
-
Nonempirical molecular orbital calculations for hydrogen bonded molecular solids: Molecular dipole and quadrupole moments for solid HF and HCl.
74:5780-5784.
1981
-
Structural study of sulfamic acid at 4.2 K by ENDOR-detected NMR.
74:179-183.
1981
-
Vibrational contribution to molecular polarizabilities and hyperpolarizabilities.
73:2899-2901.
1980
-
Electric field-induced fluorescence quenching in organic photoconductors.
71:5090-5096.
1979
-
A Mössbauer study of xenon compounds.
70:3247-3253.
1979
-
The singular points of frequency-dependent polarizabilities from time-dependent Hartree–Fock theory.
70:1008-1010.
1979
-
Molecular orbital theory for nonregular polymer chains: Distortions of an infinite chain of hydrogen molecules.
67:2788-2792.
1977
-
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
-
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
-
Intermolecular charge transfer in molecular crystals.
61:5400-5403.
1974
-
Intermolecular charge transfer in molecular crystals.
5389-5395.
1974
-
Erratum: Self-consistent perturbation theory of nuclear spin-coupling constants: Application to couplings involving fluorine.
58:4714-4714.
1973
-
Diffusion interactions in glasses arising from discontinuities in anion concentration.
58:777-787.
1973
-
Nuclear Spin Conversion in CH4 by Neutron Scattering.
57:5007-5008.
1972
-
Molecular Orbital Theory for Infinite Systems: Hydrogen-Bonded Molecular Crystals.
56:2011-2016.
1972
-
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
-
Electron Spin Resonance of Mn2+ in α-Sr2P2O7.
49:3653-3656.
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
-
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
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