Skip Nav Destination
Issues
1 November 2002
ISSN 0021-9606
EISSN 1089-7690
In this Issue
ARTICLES
Theoretical Methods and Algorithms
The Fourier transform Coulomb method: Efficient and accurate calculation of the Coulomb operator in a Gaussian basis
J. Chem. Phys. 117, 7827–7835 (2002)
https://doi.org/10.1063/1.1510121
Calculation of nuclear magnetic shieldings. XV. Ab initio zeroth-order regular approximation method
J. Chem. Phys. 117, 7836–7844 (2002)
https://doi.org/10.1063/1.1510118
Calculation of van der Waals coefficients in hydrodynamic approach to time-dependent density functional theory
J. Chem. Phys. 117, 7845–7851 (2002)
https://doi.org/10.1063/1.1510730
Gas Phase Dynamics and Structure: Spectroscopy, Molecular Interactions, Scattering, and Photochemistry
Electronic structure and chemical bonding of divanadium-oxide clusters from anion photoelectron spectroscopy
J. Chem. Phys. 117, 7882–7888 (2002)
https://doi.org/10.1063/1.1510441
H-atom high-n Rydberg time-of-flight spectroscopy of C–H bond fission in acrolein dissociated at 193 nm
J. Chem. Phys. 117, 7889–7895 (2002)
https://doi.org/10.1063/1.1510442
The vibrational frequency of the vinyl radical: Conflict between theory and experiment
J. Chem. Phys. 117, 7914–7916 (2002)
https://doi.org/10.1063/1.1510123
Electronic structure and chemical bonding of and by photoelectron spectroscopy and ab initio calculations
J. Chem. Phys. 117, 7917–7924 (2002)
https://doi.org/10.1063/1.1511184
Time-resolved resonance Raman spectroscopy and density functional theory investigation of the isomer and molecular complex products produced from ultraviolet photolysis of in the solution phase: Comparison of the structure and chemical reactivity of polyhalomethane isomers and polyhalomethane–halogen atom molecular complexes
J. Chem. Phys. 117, 7931–7941 (2002)
https://doi.org/10.1063/1.1511724
Imaging reactions in crossed molecular beams: Vertical versus adiabatic H abstraction dynamics
J. Chem. Phys. 117, 7947–7959 (2002)
https://doi.org/10.1063/1.1510444
A theoretical study of the low-lying states of the AuSi molecule: An assignment of the excited A and D states
J. Chem. Phys. 117, 7960–7967 (2002)
https://doi.org/10.1063/1.1494981
Resonance-leaking to specific background states: A loss mechanism in molecular multiphoton transitions
J. Chem. Phys. 117, 7968–7979 (2002)
https://doi.org/10.1063/1.1503314
Dissociative electron attachment study to nitromethane
J. Chem. Phys. 117, 7989–7994 (2002)
https://doi.org/10.1063/1.1510446
Condensed Phase Dynamics, Structure, and Thermodynamics: Spectroscopy, Reactions, and Relaxation
Application of the integral encounter theory to the description of degenerate electron exchange reactions
J. Chem. Phys. 117, 7995–8003 (2002)
https://doi.org/10.1063/1.1509746
Covalency in the uranyl ion: A polarized x-ray spectroscopic study
R. G. Denning; J. C. Green; T. E. Hutchings; C. Dallera; A. Tagliaferri; K. Giarda; N. B. Brookes; L. Braicovich
J. Chem. Phys. 117, 8008–8020 (2002)
https://doi.org/10.1063/1.1510445
Dynamics of water molecules in an alkaline environment
J. Chem. Phys. 117, 8021–8029 (2002)
https://doi.org/10.1063/1.1510670
Surfaces, Interfaces, and Materials
Ostwald ripening with size-dependent rates: Similarity and power-law solutions
J. Chem. Phys. 117, 8042–8049 (2002)
https://doi.org/10.1063/1.1510769
The competition between hydrogen bonding and chemical change in carbohydrate nanoparticles
J. Chem. Phys. 117, 8063–8073 (2002)
https://doi.org/10.1063/1.1510744
On the electrical double layer contribution to the interfacial tension of protein crystals
J. Chem. Phys. 117, 8074–8079 (2002)
https://doi.org/10.1063/1.1510765
Interactions of functionalized carbon nanotubes with tethered pyrenes in solution
Liangwei Qu; Robert B. Martin; Weijie Huang; Kefu Fu; Daniel Zweifel; Yi Lin; Ya-Ping Sun; Christopher E. Bunker; Barbara A. Harruff; James R. Gord; Lawrence F. Allard
J. Chem. Phys. 117, 8089–8094 (2002)
https://doi.org/10.1063/1.1510745
Effective medium theories in surface enhanced infrared spectroscopy: The pentacene example
J. Chem. Phys. 117, 8095–8103 (2002)
https://doi.org/10.1063/1.1502656
Spectral and spatial anisotropy of the oxide growth onRu(0001)
A. Böttcher; U. Starke; H. Conrad; R. Blume; H. Niehus; L. Gregoratti; B. Kaulich; A. Barinov; M. Kiskinova
J. Chem. Phys. 117, 8104–8109 (2002)
https://doi.org/10.1063/1.1505859
Surface phase transformation kinetics: A geometrical model for thin films of nonvolatile and volatile solids
J. Chem. Phys. 117, 8110–8123 (2002)
https://doi.org/10.1063/1.1510742
Polymers, Biopolymers, and Complex Systems
A small-angle neutron scattering investigation of the structure of highly swollen block copolymer micelles
J. Chem. Phys. 117, 8124–8129 (2002)
https://doi.org/10.1063/1.1509747
Fusion and toroidal formation of vesicles by mechanical forces: A Brownian dynamics simulation
J. Chem. Phys. 117, 8130–8137 (2002)
https://doi.org/10.1063/1.1510114
LETTERS TO THE EDITOR
Comments
Errata
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.