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Issues
22 April 2003
ISSN 0021-9606
EISSN 1089-7690
In this Issue
COMMUNICATIONS
Nonclassical effects in liquid-phase nuclear magnetic resonance spectra of 9-methyltriptycene derivatives
J. Chem. Phys. 118, 7157–7160 (2003)
https://doi.org/10.1063/1.1567711
Determination of the triplet state lifetime of vibrationally excited
J. Chem. Phys. 118, 7161–7164 (2003)
https://doi.org/10.1063/1.1568730
ARTICLES
Theoretical Methods and Algorithms
Time averaging the semiclassical initial value representation for the calculation of vibrational energy levels
J. Chem. Phys. 118, 7174–7182 (2003)
https://doi.org/10.1063/1.1562158
Computing accurate forces in quantum Monte Carlo using Pulay’s corrections and energy minimization
J. Chem. Phys. 118, 7193–7201 (2003)
https://doi.org/10.1063/1.1562605
Gas Phase Dynamics and Structure: Spectroscopy, Molecular Interactions, Scattering, and Photochemistry
High level ab initio studies of the excited states of sulfuric acid and sulfur trioxide
J. Chem. Phys. 118, 7226–7232 (2003)
https://doi.org/10.1063/1.1561852
Spectroscopic observation of the preferentially stabilized, linear complex
J. Chem. Phys. 118, 7233–7244 (2003)
https://doi.org/10.1063/1.1562622
Change of geometry by vibrational excitation: The spectrum and structure of
J. Chem. Phys. 118, 7245–7255 (2003)
https://doi.org/10.1063/1.1562627
Infrared spectra and density functional calculations of the copper thiocarbonyls: CuCS, and in solid argon
J. Chem. Phys. 118, 7267–7272 (2003)
https://doi.org/10.1063/1.1563607
Quasiclassical trajectory study of the dynamics of the reaction on a new potential energy surface
J. Chem. Phys. 118, 7303–7312 (2003)
https://doi.org/10.1063/1.1558475
Low-temperature behavior of capture rate constants for inverse power potentials
J. Chem. Phys. 118, 7313–7320 (2003)
https://doi.org/10.1063/1.1562159
On the electric field gradient induced birefringence and electric quadrupole moment of CO, and OCS
J. Chem. Phys. 118, 7329–7339 (2003)
https://doi.org/10.1063/1.1562198
Diabatic intermolecular potentials and bound states of open-shell atom–molecule dimers: Application to the complex
J. Chem. Phys. 118, 7340–7352 (2003)
https://doi.org/10.1063/1.1562623
The He–CaH interaction. I. Three-dimensional ab initio potential energy surface
J. Chem. Phys. 118, 7380–7385 (2003)
https://doi.org/10.1063/1.1562946
The interaction. II. Collisions at cold and ultracold temperatures
J. Chem. Phys. 118, 7386–7393 (2003)
https://doi.org/10.1063/1.1562947
Electron attachment to and Trojan horse ionization
J. Chem. Phys. 118, 7394–7400 (2003)
https://doi.org/10.1063/1.1559481
Condensed Phase Dynamics, Structure, and Thermodynamics: Spectroscopy, Reactions, and Relaxation
An intermolecular potential model for the simulation of ice and water near the melting point: A six-site model of
J. Chem. Phys. 118, 7401–7413 (2003)
https://doi.org/10.1063/1.1562610
Self-consistent Ornstein–Zernike approximation for a binary symmetric fluid mixture
J. Chem. Phys. 118, 7414–7424 (2003)
https://doi.org/10.1063/1.1557053
Calculated paramagnetic resonance parameters of the and cluster ions
J. Chem. Phys. 118, 7425–7430 (2003)
https://doi.org/10.1063/1.1561851
Nuclear magnetic resonance and dielectric spectroscopy of a simple supercooled liquid: 2-methyl tetrahydrofuran
F. Qi; T. El Goresy; R. Böhmer; A. Döß; G. Diezemann; G. Hinze; H. Sillescu; T. Blochowicz; C. Gainaru; E. Rössler; H. Zimmermann
J. Chem. Phys. 118, 7431–7438 (2003)
https://doi.org/10.1063/1.1563599
Structure and spectroscopy of defects in Ab initio theoretical studies on the and manifolds
J. Chem. Phys. 118, 7439–7456 (2003)
https://doi.org/10.1063/1.1561853
Rapid analysis of phase behavior with density functional theory. I. Novel numerical methods
J. Chem. Phys. 118, 7457–7465 (2003)
https://doi.org/10.1063/1.1558313
Rapid analysis of phase behavior with density functional theory. II. Capillary condensation in disordered porous media
J. Chem. Phys. 118, 7466–7476 (2003)
https://doi.org/10.1063/1.1558314
Conductivity of molten sodium chloride and its supercritical vapor in strong dc electric fields
J. Chem. Phys. 118, 7477–7485 (2003)
https://doi.org/10.1063/1.1562612
The structure of lithium–ammonia and sodium–ammonia solutions by neutron diffraction
J. Chem. Phys. 118, 7486–7494 (2003)
https://doi.org/10.1063/1.1563594
Glass transition phenomena in the crystalline phase of hexa-substituted benzenes
J. Chem. Phys. 118, 7495–7503 (2003)
https://doi.org/10.1063/1.1563598
Ultrafast dichroism spectroscopy of anthracene in solution. IV. Merging of inertial and diffusive motions in toluene
J. Chem. Phys. 118, 7534–7543 (2003)
https://doi.org/10.1063/1.1563250
Lattice discretization effects on the critical parameters of model nonpolar and polar fluids
J. Chem. Phys. 118, 7556–7561 (2003)
https://doi.org/10.1063/1.1562613
Surfaces, Interfaces, and Materials
Correlation of electronic and local structure of 4-hydroxy-thiophenol on NaCl(100) and Ag(100)
J. Chem. Phys. 118, 7578–7584 (2003)
https://doi.org/10.1063/1.1562193
Specifics of freezing of Lennard-Jones fluid confined to molecularly thin layers
J. Chem. Phys. 118, 7585–7598 (2003)
https://doi.org/10.1063/1.1560938
Identification of oxygen sites at the surface by core-level electron spectroscopy: Ab initio cluster studies
J. Chem. Phys. 118, 7599–7609 (2003)
https://doi.org/10.1063/1.1562191
Diffusion-controlled kinetics of carbon nanotube forest growth by chemical vapor deposition
J. Chem. Phys. 118, 7622–7634 (2003)
https://doi.org/10.1063/1.1562195
Two general methods for grand canonical ensemble simulation of molecules with internal flexibility
J. Chem. Phys. 118, 7635–7643 (2003)
https://doi.org/10.1063/1.1562607
Polymers, Biopolymers, and Complex Systems
Anisotropic coarse-grained statistical potentials improve the ability to identify nativelike protein structures
J. Chem. Phys. 118, 7658–7671 (2003)
https://doi.org/10.1063/1.1561616
Interaction of a spherical particle with linear chains. II. Chains end-grafted at the particle surface
J. Chem. Phys. 118, 7682–7689 (2003)
https://doi.org/10.1063/1.1564054
Neutron and x-ray scattering study of fully deuterated poly(3-n.decylpyrrole)
J. Chem. Phys. 118, 7690–7699 (2003)
https://doi.org/10.1063/1.1563249
Amphiphilic lamellar model systems under dilation and compression: Molecular dynamics study
J. Chem. Phys. 118, 7714–7723 (2003)
https://doi.org/10.1063/1.1562615
The Amsterdam Modeling Suite
Evert Jan Baerends, Nestor F. Aguirre, et al.
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.