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Issues
1 October 2003
ISSN 0021-9606
EISSN 1089-7690
In this Issue
COMMUNICATIONS
Sampling the complex energy landscape of a simple β-hairpin
J. Chem. Phys. 119, 6403–6406 (2003)
https://doi.org/10.1063/1.1613642
Dissociative chemisorption of methane on Ni(100): Threshold energy from eigenstate-resolved sticking measurements
J. Chem. Phys. 119, 6407–6410 (2003)
https://doi.org/10.1063/1.1613935
Solvation in molecular ionic liquids
J. Chem. Phys. 119, 6411–6414 (2003)
https://doi.org/10.1063/1.1611875
First compounds with argon–carbon and argon–silicon chemical bonds
J. Chem. Phys. 119, 6415–6417 (2003)
https://doi.org/10.1063/1.1613631
ARTICLES
Theoretical Methods and Algorithms
Approximate one-matrix functionals for the electron–electron repulsion energy from geminal theories
J. Chem. Phys. 119, 6443–6447 (2003)
https://doi.org/10.1063/1.1604375
Study of intramolecular electron transfer with a two-state model based on the orbital deletion procedure
J. Chem. Phys. 119, 6448–6456 (2003)
https://doi.org/10.1063/1.1604376
Properties of the exchange hole under an appropriate coordinate transformation
J. Chem. Phys. 119, 6457–6464 (2003)
https://doi.org/10.1063/1.1604377
Density functional calculations, using Slater basis sets, with exact exchange
J. Chem. Phys. 119, 6475–6481 (2003)
https://doi.org/10.1063/1.1604371
Collective probabilities algorithm for surface hopping calculations
J. Chem. Phys. 119, 6489–6499 (2003)
https://doi.org/10.1063/1.1603224
Geminal wave functions with Jastrow correlation: A first application to atoms
J. Chem. Phys. 119, 6500–6511 (2003)
https://doi.org/10.1063/1.1604379
Gas Phase Dynamics and Structure: Spectroscopy, Molecular Interactions, Scattering, and Photochemistry
van der Waals states in ozone and their influence on the threshold spectrum of I. Bound states
J. Chem. Phys. 119, 6512–6523 (2003)
https://doi.org/10.1063/1.1603737
Entrance channel localized states in ozone: Possible application to helium nanodroplet isolation spectroscopy
J. Chem. Phys. 119, 6554–6559 (2003)
https://doi.org/10.1063/1.1604771
Molecular properties of protonated homogeneous and mixed carbon oxide and carbon dioxide clusters
J. Chem. Phys. 119, 6560–6570 (2003)
https://doi.org/10.1063/1.1603712
A theoretical study of vibrational mode coupling in
J. Chem. Phys. 119, 6571–6580 (2003)
https://doi.org/10.1063/1.1603220
Ab initio conical intersections for the system: A four-state study
J. Chem. Phys. 119, 6588–6596 (2003)
https://doi.org/10.1063/1.1601592
A spectroscopic and computer simulation study of butanol vapors
J. Chem. Phys. 119, 6597–6608 (2003)
https://doi.org/10.1063/1.1605384
Eigenspectra calculations using Cartesian coordinates and a rotational symmetry adapted Lanczos method
J. Chem. Phys. 119, 6609–6619 (2003)
https://doi.org/10.1063/1.1599352
Condensed Phase Dynamics, Structure, and Thermodynamics: Spectroscopy, Reactions, and Relaxation
Stochastic unraveling of Redfield master equations and its application to electron transfer problems
J. Chem. Phys. 119, 6635–6646 (2003)
https://doi.org/10.1063/1.1605095
Interplay of computer simulations and x-ray absorption spectra in the study of the bromide hydration structure
J. Chem. Phys. 119, 6647–6654 (2003)
https://doi.org/10.1063/1.1603719
Hydrogen bond dynamics in liquid methanol
J. Chem. Phys. 119, 6655–6662 (2003)
https://doi.org/10.1063/1.1605093
On the structure of boron trifluoride in liquid and supercritical phase investigated with neutron diffraction
J. Chem. Phys. 119, 6671–6679 (2003)
https://doi.org/10.1063/1.1604382
Molecular dynamics studies of melting and liquid properties of ammonium dinitramide
J. Chem. Phys. 119, 6698–6708 (2003)
https://doi.org/10.1063/1.1605380
Surfaces, Interfaces, and Materials
Scanning tunneling microscopy and spectroscopy of gallium oxide deposition and oxidation on
J. Chem. Phys. 119, 6719–6728 (2003)
https://doi.org/10.1063/1.1601596
Electronic properties of metal–molecule–metal systems at zero bias: A periodic density functional study
J. Chem. Phys. 119, 6729–6735 (2003)
https://doi.org/10.1063/1.1602057
Ab initio calculations of the adsorption and reaction of acetonitrile on Si(001)
J. Chem. Phys. 119, 6744–6749 (2003)
https://doi.org/10.1063/1.1603713
Structures and aromaticities of carbon-rich semiconductor microclusters An ab initio study
J. Chem. Phys. 119, 6750–6752 (2003)
https://doi.org/10.1063/1.1604373
The interactions of Na, NO, and on the graphite (0001) surface
J. Chem. Phys. 119, 6753–6767 (2003)
https://doi.org/10.1063/1.1603214
Temperature independent physisorption kinetics and adsorbate layer compression for Ar adsorbed on Pt(111)
J. Chem. Phys. 119, 6776–6783 (2003)
https://doi.org/10.1063/1.1604111
Structural transformation of methane hydrate from cage clathrate to filled ice
J. Chem. Phys. 119, 6784–6788 (2003)
https://doi.org/10.1063/1.1606437
Stabilization of silver nanoparticles in nonanoic acid: A temperature activated conformation reaction observed with surface enhanced Raman spectroscopy
Dale E. Henneke; Gokul Malyavanatham; Desiderio Kovar; D. T. O’Brien; M. F. Becker; William T. Nichols; J. W. Keto
J. Chem. Phys. 119, 6802–6809 (2003)
https://doi.org/10.1063/1.1603714
Kinetic phase transitions in the reaction on Ir(111) surfaces
J. Chem. Phys. 119, 6823–6831 (2003)
https://doi.org/10.1063/1.1603212
On the polarization of the green emission of polyfluorenes
J. Chem. Phys. 119, 6832–6839 (2003)
https://doi.org/10.1063/1.1605374
Heat capacities of quasi-two-dimensional hetero-spin honeycomb magnets and (Bu=n-butyl, Ph=phenyl, acid): High-temperature series expansion analysis
Takao Hashiguchi; Yuji Miyazaki; Kaori Asano; Motohiro Nakano; Michio Sorai; Hiroko Tamaki; Naohide Matsumoto; Hisashi Ōkawa
J. Chem. Phys. 119, 6856–6867 (2003)
https://doi.org/10.1063/1.1597198
Polymers, Biopolymers, and Complex Systems
A reversible fragment assembly method for de novo protein structure prediction
J. Chem. Phys. 119, 6895–6903 (2003)
https://doi.org/10.1063/1.1597474
Monte Carlo simulations and integral equation theory for the structure of telechelic polymers
J. Chem. Phys. 119, 6916–6924 (2003)
https://doi.org/10.1063/1.1605383
Entanglement molecular weight and frequency response of sliplink networks
J. Chem. Phys. 119, 6925–6930 (2003)
https://doi.org/10.1063/1.1605382
Solution properties of charged quasi-random copolymers: Integral equation theory
J. Chem. Phys. 119, 6959–6972 (2003)
https://doi.org/10.1063/1.1604383
Conductivity and microviscosity of electrolyte solutions containing polyethylene glycols
J. Chem. Phys. 119, 6973–6978 (2003)
https://doi.org/10.1063/1.1605096
LETTERS TO THE EDITOR
Notes
Generalized Taylor–Aris dispersion analysis of spatially periodic lattice Monte Carlo models: Effect of discrete time
J. Chem. Phys. 119, 6979–6980 (2003)
https://doi.org/10.1063/1.1603716
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.