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Issues
8 April 2001
ISSN 0021-9606
EISSN 1089-7690
In this Issue
ARTICLES
Theoretical Methods and Algorithms
Effective Hamiltonians in Floquet theory of magic angle spinning using van Vleck transformation
J. Chem. Phys. 114, 5967–5973 (2001)
https://doi.org/10.1063/1.1354147
On the density matrix based approach to time-dependent density functional response theory
J. Chem. Phys. 114, 5982–5992 (2001)
https://doi.org/10.1063/1.1353585
The ab initio model potential method with the spin-free relativistic scheme by eliminating small components Hamiltonian
J. Chem. Phys. 114, 6000–6006 (2001)
https://doi.org/10.1063/1.1356735
Positive definiteness of entropy production in the nonlinear Robertson formalism
J. Chem. Phys. 114, 6007–6013 (2001)
https://doi.org/10.1063/1.1316000
Gas Phase Dynamics and Structure: Spectroscopy, Molecular Interactions, Scattering, and Photochemistry
CH-stretching overtone spectra of a fast rotating methyl group. I. Toluene
J. Chem. Phys. 114, 6030–6040 (2001)
https://doi.org/10.1063/1.1355313
CH-stretching overtone spectra of a fast rotating methyl group. II. Toluenes and
J. Chem. Phys. 114, 6041–6050 (2001)
https://doi.org/10.1063/1.1355314
Theoretical and experimental studies of the dissociation dynamics of methaniminium cation, Reaction path bifurcation
J. Chem. Phys. 114, 6051–6057 (2001)
https://doi.org/10.1063/1.1355309
Determination of an ethane intermolecular potential model for use in molecular simulations from ab initio calculations
J. Chem. Phys. 114, 6058–6067 (2001)
https://doi.org/10.1063/1.1356003
Structural and electronic properties of
J. Chem. Phys. 114, 6068–6071 (2001)
https://doi.org/10.1063/1.1355985
Mobilities of clusters in helium from 100 K to 298 K
J. Chem. Phys. 114, 6072–6076 (2001)
https://doi.org/10.1063/1.1354136
Analysis of the continua: Potentials and transition moment function
J. Chem. Phys. 114, 6077–6085 (2001)
https://doi.org/10.1063/1.1355979
Ab initio study of the vibronic spectrum in the electronic state of HCCS
J. Chem. Phys. 114, 6086–6099 (2001)
https://doi.org/10.1063/1.1355017
Submillimeter wave vibration–rotation spectroscopy of and
J. Chem. Phys. 114, 6100–6106 (2001)
https://doi.org/10.1063/1.1355660
Kinetics of the reaction of with from 500 to 1400 K: A case for state specific chemistry
J. Chem. Phys. 114, 6112–6118 (2001)
https://doi.org/10.1063/1.1352033
Ab initio investigation of the potential energy profiles for the gas phase reaction system
J. Chem. Phys. 114, 6119–6127 (2001)
https://doi.org/10.1063/1.1355016
Photodissociation of acetaldehyde: The channel
J. Chem. Phys. 114, 6128–6133 (2001)
https://doi.org/10.1063/1.1355983
Infrared spectra of the 1–1 cluster trapped in an argon matrix
J. Chem. Phys. 114, 6134–6141 (2001)
https://doi.org/10.1063/1.1357204
Laser induced fluorescence spectroscopy of the transition of the CCS radical
J. Chem. Phys. 114, 6142–6150 (2001)
https://doi.org/10.1063/1.1356006
Ground state normal mode analysis: Linking excited state dynamics and experimental observables
J. Chem. Phys. 114, 6151–6159 (2001)
https://doi.org/10.1063/1.1355658
State-to-state rate constants for the rotational relaxation of in inelastic collisions with Ar
J. Chem. Phys. 114, 6160–6165 (2001)
https://doi.org/10.1063/1.1356007
Finite element method for two-dimensional vibrational wave functions: Theory and application to van der Waals molecules
J. Chem. Phys. 114, 6166–6179 (2001)
https://doi.org/10.1063/1.1355310
Spectroscopy and reactivity of size-selected –methanol clusters
J. Chem. Phys. 114, 6180–6189 (2001)
https://doi.org/10.1063/1.1355311
Condensed Phase Dynamics, Structure, and Thermodynamics: Spectroscopy, Reactions, and Relaxation
Temperature dependence of the structure of a 0.06 mole fraction tertiary butanol-water solution
J. Chem. Phys. 114, 6203–6219 (2001)
https://doi.org/10.1063/1.1354167
Nonideality in the composition dependence of viscosity in binary mixtures
J. Chem. Phys. 114, 6220–6228 (2001)
https://doi.org/10.1063/1.1354166
Configurational temperature profile in confined fluids. I. Atomic fluid
J. Chem. Phys. 114, 6229–6235 (2001)
https://doi.org/10.1063/1.1355999
Configurational temperature profile in confined fluids. II. Molecular fluids
J. Chem. Phys. 114, 6236–6241 (2001)
https://doi.org/10.1063/1.1356000
Modified surface fluctuations by impurity binding in amphiphilic dispersions
J. Chem. Phys. 114, 6242–6248 (2001)
https://doi.org/10.1063/1.1355239
Optical properties of peroxy radicals in silica: Multiconfigurational perturbation theory calculations
J. Chem. Phys. 114, 6259–6264 (2001)
https://doi.org/10.1063/1.1355986
The Enskog theory for transport coefficients of simple fluids with continuous potentials
J. Chem. Phys. 114, 6276–6285 (2001)
https://doi.org/10.1063/1.1355978
Phase-coherent light scattering spectroscopy. I. General principle and polarized dynamic light scattering
J. Chem. Phys. 114, 6286–6295 (2001)
https://doi.org/10.1063/1.1355020
Phase-coherent light scattering spectroscopy. II. Depolarized dynamic light scattering
J. Chem. Phys. 114, 6296–6302 (2001)
https://doi.org/10.1063/1.1355021
Hydrophobicity in a simple model of water: Entropy penalty as a sum of competing terms via full, angular expansion
J. Chem. Phys. 114, 6303–6314 (2001)
https://doi.org/10.1063/1.1355997
Surfaces, Interfaces, and Materials
Adsorption of linear hydrocarbons in zeolites: A density-functional investigation
J. Chem. Phys. 114, 6327–6334 (2001)
https://doi.org/10.1063/1.1355769
Density profile evolution and nonequilibrium effects in partial and full spreading measurements of surface diffusion
J. Chem. Phys. 114, 6335–6342 (2001)
https://doi.org/10.1063/1.1355765
Monte Carlo simulation of polymer brushes attached to a spherical surface
J. Chem. Phys. 114, 6343–6352 (2001)
https://doi.org/10.1063/1.1355236
Surface reaction of nitrogen with liquid group III metals
J. Chem. Phys. 114, 6353–6363 (2001)
https://doi.org/10.1063/1.1355984
Simulation of material properties below the Debye temperature: A path-integral molecular dynamics case study of quartz
J. Chem. Phys. 114, 6364–6370 (2001)
https://doi.org/10.1063/1.1355772
CO oxidation on Pt(111)—Scanning tunneling microscopy experiments and Monte Carlo simulations
J. Chem. Phys. 114, 6382–6395 (2001)
https://doi.org/10.1063/1.1343836
Semiclassical treatment of charge transfer in molecule-surface scattering
J. Chem. Phys. 114, 6396–6403 (2001)
https://doi.org/10.1063/1.1356457
Stripping and bulk CO electro-oxidation at the Pt–electrode interface: Dynamic Monte Carlo simulations
J. Chem. Phys. 114, 6404–6412 (2001)
https://doi.org/10.1063/1.1355237
Structural studies of clusters in melt of FeAl compound
J. Chem. Phys. 114, 6413–6416 (2001)
https://doi.org/10.1063/1.1355018
Polymers, Biopolymers, and Complex Systems
Study of dielectric relaxation modes in poly(ε-caprolactone): Molecular weight, water sorption, and merging effects
J. Chem. Phys. 114, 6417–6425 (2001)
https://doi.org/10.1063/1.1355288
Cage effect in the viscoelasticity of a suspension of hard spheres without hydrodynamic interaction
J. Chem. Phys. 114, 6426–6436 (2001)
https://doi.org/10.1063/1.1355977
Energy landscapes, global optimization and dynamics of the polyalanine
J. Chem. Phys. 114, 6443–6454 (2001)
https://doi.org/10.1063/1.1343486
Structure formation of a single polymer chain. I. Growth of trans domains
J. Chem. Phys. 114, 6455–6463 (2001)
https://doi.org/10.1063/1.1356440
Collapse transition of isolated Lennard-Jones chain molecules: Exact results for short chains
J. Chem. Phys. 114, 6472–6484 (2001)
https://doi.org/10.1063/1.1350578
LETTERS TO THE EDITOR
Notes
Errata
Erratum: “Vibrational predissociation of the Van der Waals complex: Comparison with [J. Chem. Phys. 106, 9141 (1997)]
J. Chem. Phys. 114, 6487–6489 (2001)
https://doi.org/10.1063/1.1354183
DeePMD-kit v2: A software package for deep potential models
Jinzhe Zeng, Duo Zhang, et al.
CREST—A program for the exploration of low-energy molecular chemical space
Philipp Pracht, Stefan Grimme, et al.
Freezing point depression of salt aqueous solutions using the Madrid-2019 model
Cintia P. Lamas, Carlos Vega, et al.