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Issues
22 October 2004
ISSN 0021-9606
EISSN 1089-7690
In this Issue
COMMUNICATIONS
On the influence of the water electrostatic field on the amide group vibrational frequencies
J. Chem. Phys. 121, 7545–7548 (2004)
https://doi.org/10.1063/1.1810138
Coexistence of two different anion states in polyacene nanocluster anions
J. Chem. Phys. 121, 7553–7556 (2004)
https://doi.org/10.1063/1.1809118
Optimal linearized Poisson–Boltzmann theory applied to the simulation of flexible polyelectrolytes in solution
J. Chem. Phys. 121, 7557–7561 (2004)
https://doi.org/10.1063/1.1808411
Hydrogen bond mediated rotor-ring coupling in acetic acid–benzoic acid mixed dimer
J. Chem. Phys. 121, 7562–7564 (2004)
https://doi.org/10.1063/1.1804496
ARTICLES
Theoretical Methods and Algorithms
Accurate calculation of core-electron binding energies: Multireference perturbation treatment
J. Chem. Phys. 121, 7586–7594 (2004)
https://doi.org/10.1063/1.1799911
Calculations of static and dynamic polarizabilities of excited states by means of density functional theory
J. Chem. Phys. 121, 7595–7600 (2004)
https://doi.org/10.1063/1.1794635
Spectral implementation of some quantum algorithms by one- and two-dimensional nuclear magnetic resonance
J. Chem. Phys. 121, 7601–7613 (2004)
https://doi.org/10.1063/1.1795674
Density functional theory for hyperfine coupling constants with the restricted-unrestricted approach
J. Chem. Phys. 121, 7614–7623 (2004)
https://doi.org/10.1063/1.1799013
The behavior of density functionals with respect to basis set. I. The correlation consistent basis sets
J. Chem. Phys. 121, 7632–7646 (2004)
https://doi.org/10.1063/1.1792071
Multiscale quantum propagation using compact-support wavelets in space and time
J. Chem. Phys. 121, 7647–7657 (2004)
https://doi.org/10.1063/1.1793952
Correlation energy of many-electron systems: A modified Colle–Salvetti approach
J. Chem. Phys. 121, 7671–7680 (2004)
https://doi.org/10.1063/1.1792153
Gas Phase Dynamics and Structure: Spectroscopy, Molecular Interactions, Scattering, and Photochemistry
Quantum wave-packet dynamics of scattering: Reaction cross section and thermal rate constant
J. Chem. Phys. 121, 7681–7691 (2004)
https://doi.org/10.1063/1.1794655
Photoelectron spectroscopy and density functional theory of puckered ring structures of Group 13 metal-ethylenediamine
J. Chem. Phys. 121, 7692–7700 (2004)
https://doi.org/10.1063/1.1791633
Evolution spectrum of isomers in buffer gas
J. Chem. Phys. 121, 7701–7707 (2004)
https://doi.org/10.1063/1.1795653
Radial subshell splittings and double-zeta functions in many-electron atoms
J. Chem. Phys. 121, 7708–7710 (2004)
https://doi.org/10.1063/1.1798974
A three-dimensional He-NaH potential energy surface for rovibrational energy transfer studies
J. Chem. Phys. 121, 7725–7734 (2004)
https://doi.org/10.1063/1.1799011
Electronic spectra of iron monohydride in the infrared near 1.35 and 1.58 μm
J. Chem. Phys. 121, 7735–7742 (2004)
https://doi.org/10.1063/1.1797731
Calculated optical and magnetic properties of hexafluorouranate (V) anion:
J. Chem. Phys. 121, 7743–7747 (2004)
https://doi.org/10.1063/1.1799891
A mass spectrometric and density functional study of the intermetallic molecules AuBe, AuMg, and AuCa
J. Chem. Phys. 121, 7748–7755 (2004)
https://doi.org/10.1063/1.1793971
Effect of absolute laser phase on reaction paths in laser-induced chemical reactions
J. Chem. Phys. 121, 7764–7775 (2004)
https://doi.org/10.1063/1.1793931
Condensed Phase Dynamics, Structure, and Thermodynamics: Spectroscopy, Reactions, and Relaxation
The acidity of tert-butyl alcohol in near- and supercritical water: A polarizable continuum approach
J. Chem. Phys. 121, 7795–7802 (2004)
https://doi.org/10.1063/1.1792231
Spectroscopic identification of the 2-1 cluster trapped in an argon matrix
J. Chem. Phys. 121, 7803–7812 (2004)
https://doi.org/10.1063/1.1796752
Nucleation near the spinodal: Limitations of mean field density functional theory
J. Chem. Phys. 121, 7821–7828 (2004)
https://doi.org/10.1063/1.1801273
Ions in water: The microscopic structure of a concentrated HCl solution
J. Chem. Phys. 121, 7840–7848 (2004)
https://doi.org/10.1063/1.1801031
Phonons in suspensions of hard sphere colloids: Volume fraction dependence
J. Chem. Phys. 121, 7849–7854 (2004)
https://doi.org/10.1063/1.1798973
Water motion in reverse micelles studied by quasielastic neutron scattering and molecular dynamics simulations
J. Chem. Phys. 121, 7855–7868 (2004)
https://doi.org/10.1063/1.1792592
Decay of correlation functions in hard-sphere mixtures: Structural crossover
J. Chem. Phys. 121, 7869–7882 (2004)
https://doi.org/10.1063/1.1798057
Theoretical study of the local structure and Raman spectra of binary melts
J. Chem. Phys. 121, 7883–7895 (2004)
https://doi.org/10.1063/1.1800971
Finite concentration effects on diffusion-controlled reactions
J. Chem. Phys. 121, 7896–7900 (2004)
https://doi.org/10.1063/1.1795132
One-, two-, and three-photon absorption induced fluorescence of a novel chromophore in chloroform solution
J. Chem. Phys. 121, 7901–7907 (2004)
https://doi.org/10.1063/1.1791092
Libration induced stretching mode excitation for pump-probe spectroscopy in pure liquid water
J. Chem. Phys. 121, 7908–7913 (2004)
https://doi.org/10.1063/1.1800952
Single molecule photon emission statistics in the slow modulation limit
J. Chem. Phys. 121, 7914–7925 (2004)
https://doi.org/10.1063/1.1795671
Melting points and thermal expansivities of proton-disordered hexagonal ice with several model potentials
J. Chem. Phys. 121, 7926–7931 (2004)
https://doi.org/10.1063/1.1801272
Why hyperpolarizabilities fall short of the fundamental quantum limits
J. Chem. Phys. 121, 7932–7945 (2004)
https://doi.org/10.1063/1.1795672
Surfaces, Interfaces, and Materials
Adsorption and dissociation of NO on stepped Pt (533)
J. Chem. Phys. 121, 7946–7954 (2004)
https://doi.org/10.1063/1.1799956
Electric field and temperature effects on water in the narrow nonpolar pores of carbon nanotubes
J. Chem. Phys. 121, 7955–7965 (2004)
https://doi.org/10.1063/1.1796271
Raman-scattering elucidation of the giant isotope effect in hydrogen-ion blistering of silicon
J. Chem. Phys. 121, 7973–7986 (2004)
https://doi.org/10.1063/1.1794571
Lattice-Boltzmann simulation of coalescence-driven island coarsening
J. Chem. Phys. 121, 7987–7995 (2004)
https://doi.org/10.1063/1.1804158
Equilibrium and kinetics: Water confined in carbon nanotubes as one-dimensional lattice gas
J. Chem. Phys. 121, 7996–8002 (2004)
https://doi.org/10.1063/1.1799971
Temperature dependence of the structure of Langmuir films of normal-alkanes on liquid mercury
J. Chem. Phys. 121, 8003–8009 (2004)
https://doi.org/10.1063/1.1799993
Self-directed growth of benzonitrile line on H-terminated Si(001) surface
J. Chem. Phys. 121, 8010–8013 (2004)
https://doi.org/10.1063/1.1799953
Simulations of stable pores in membranes: System size dependence and line tension
J. Chem. Phys. 121, 8014–8020 (2004)
https://doi.org/10.1063/1.1796254
Hybrid atomistic-coarse-grained treatment of thin-film lubrication. II
J. Chem. Phys. 121, 8029–8038 (2004)
https://doi.org/10.1063/1.1792154
Laser pulse control of ultrafast heterogeneous electron transfer: A computational study
J. Chem. Phys. 121, 8039–8049 (2004)
https://doi.org/10.1063/1.1796274
Molecular beam investigation of hydrogen dissociation on Si(001) and Si(111) surfaces
J. Chem. Phys. 121, 8058–8067 (2004)
https://doi.org/10.1063/1.1797052
Polymers, Biopolymers, and Complex Systems
Molecular theory of dielectric relaxation in nematic dimers
J. Chem. Phys. 121, 8079–8097 (2004)
https://doi.org/10.1063/1.1794071
Transcription-driven twin supercoiling of a DNA loop: A Brownian dynamics study
J. Chem. Phys. 121, 8104–8112 (2004)
https://doi.org/10.1063/1.1799613
Self-consistent mode-coupling theory for the viscosity of rodlike polyelectrolyte solutions
J. Chem. Phys. 121, 8120–8127 (2004)
https://doi.org/10.1063/1.1797193
Equation of state and liquid-vapor equilibria of one- and two-Yukawa hard-sphere chain fluids: Theory and simulation
J. Chem. Phys. 121, 8128–8137 (2004)
https://doi.org/10.1063/1.1798054
Structure and rheological behavior of casein micelle suspensions during ultrafiltration process
J. Chem. Phys. 121, 8138–8146 (2004)
https://doi.org/10.1063/1.1800931
A reactive force field simulation of liquid–liquid phase transitions in phosphorus
J. Chem. Phys. 121, 8147–8157 (2004)
https://doi.org/10.1063/1.1801271
LETTERS TO THE EDITOR
Comments
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