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Issues
28 April 2009
ISSN 0021-9606
EISSN 1089-7690
In this Issue
COMMUNICATIONS
ARTICLES
Theoretical Methods and Algorithms
Net transport due to noise-induced internal reciprocating motion
J. Chem. Phys. 130, 164101 (2009)
https://doi.org/10.1063/1.3116790
An efficient generalized polyelectron population analysis in orbital spaces: The hole-expansion methodology
J. Chem. Phys. 130, 164103 (2009)
https://doi.org/10.1063/1.3116083
Optimal sampling efficiency in Monte Carlo simulation with an approximate potential
J. Chem. Phys. 130, 164104 (2009)
https://doi.org/10.1063/1.3116788
Bottlenecks to vibrational energy flow in carbonyl sulfide: Structures and mechanisms
J. Chem. Phys. 130, 164105 (2009)
https://doi.org/10.1063/1.3103219
Approximated electron repulsion integrals: Cholesky decomposition versus resolution of the identity methods
J. Chem. Phys. 130, 164106 (2009)
https://doi.org/10.1063/1.3116103
Energy-consistent pseudopotentials and correlation consistent basis sets for the elements Hf–Pt
J. Chem. Phys. 130, 164108 (2009)
https://doi.org/10.1063/1.3119665
Open-shell molecular electronic states from the parametric two-electron reduced-density-matrix method
J. Chem. Phys. 130, 164109 (2009)
https://doi.org/10.1063/1.3116789
Exploring the capabilities of quantum optimal dynamic discrimination
J. Chem. Phys. 130, 164112 (2009)
https://doi.org/10.1063/1.3114679
Analysis and classification of symmetry breaking in linear -type triatomics
J. Chem. Phys. 130, 164116 (2009)
https://doi.org/10.1063/1.3125005
Bubble merging in breathing DNA as a vicious walker problem in opposite potentials
J. Chem. Phys. 130, 164117 (2009)
https://doi.org/10.1063/1.3117922
Microcanonical rates, gap times, and phase space dividing surfaces
J. Chem. Phys. 130, 164118 (2009)
https://doi.org/10.1063/1.3119365
Gas Phase Dynamics and Structure: Spectroscopy, Molecular Interactions, Scattering, and Photochemistry
Fine structure and hyperfine perturbations in the pure rotational spectrum of the VCl radical in its state
J. Chem. Phys. 130, 164301 (2009)
https://doi.org/10.1063/1.3108538
isotopic system at low temperatures: Microcanonical model and experimental study
J. Chem. Phys. 130, 164302 (2009)
https://doi.org/10.1063/1.3089422
Theoretical study of proton tunneling in the excited state of tropolone
J. Chem. Phys. 130, 164306 (2009)
https://doi.org/10.1063/1.3115721
-matrix calculation of low-energy electron collisions with uracil
J. Chem. Phys. 130, 164307 (2009)
https://doi.org/10.1063/1.3119667
Excited states of and : Density functional theory, CASSCF, and MRCI studies
J. Chem. Phys. 130, 164308 (2009)
https://doi.org/10.1063/1.3122542
Roto-translational Raman spectra of pairs of hydrogen molecules from first principles
J. Chem. Phys. 130, 164314 (2009)
https://doi.org/10.1063/1.3123163
Tensor cross sections and collisional depolarization of in collisions with helium
J. Chem. Phys. 130, 164315 (2009)
https://doi.org/10.1063/1.3119978
Condensed Phase Dynamics, Structure, and Thermodynamics: Spectroscopy, Reactions, and Relaxation
Structural properties of glucose-dimethylsulfoxide solutions probed by Raman spectroscopy
J. Chem. Phys. 130, 164501 (2009)
https://doi.org/10.1063/1.3116250
Phase-resolved two-dimensional spectroscopy based on collinear -wave mixing in the ultrafast time domain
J. Chem. Phys. 130, 164503 (2009)
https://doi.org/10.1063/1.3120766
Rotation of methyl radicals in a solid krypton matrix
J. Chem. Phys. 130, 164504 (2009)
https://doi.org/10.1063/1.3122004
Efficient approach to nucleation and growth dynamics: Stationary diffusion flux model
J. Chem. Phys. 130, 164508 (2009)
https://doi.org/10.1063/1.3120489
Bottom-up derivation of an effective thermostat for united atoms simulations of water
J. Chem. Phys. 130, 164509 (2009)
https://doi.org/10.1063/1.3119922
Osmotic compression of droplets of hard rods: A computer simulation study
J. Chem. Phys. 130, 164513 (2009)
https://doi.org/10.1063/1.3117924
Structures and magnetic properties of clusters
J. Chem. Phys. 130, 164514 (2009)
https://doi.org/10.1063/1.3123805
On the structure of high-pressure high-temperature
J. Chem. Phys. 130, 164516 (2009)
https://doi.org/10.1063/1.3118970
First-principles investigation of isomerization by proton transfer in -fumaric acid crystal
J. Chem. Phys. 130, 164517 (2009)
https://doi.org/10.1063/1.3124192
Electron transfer dynamics: Zusman equation versus exact theory
J. Chem. Phys. 130, 164518 (2009)
https://doi.org/10.1063/1.3125003
The structure of diaminodurene and the dynamics of the methyl groups
L. Sobczyk; M. Prager; W. Sawka-Dobrowolska; G. Bator; A. Pawlukojć; E. Grech; L. van Eijck; A. Ivanov; S. Rols; J. Wuttke; T. Unruh
J. Chem. Phys. 130, 164519 (2009)
https://doi.org/10.1063/1.3125629
Surfaces, Interfaces, and Materials
Effective interactions in multisite cells for adsorption in microporous materials
J. Chem. Phys. 130, 164701 (2009)
https://doi.org/10.1063/1.3114445
Non-IPR solids
Daniel Löffler; Noelia Bajales; Marcus Cudaj; Patrick Weis; Sergei Lebedkin; Angela Bihlmeier; David P. Tew; Wim Klopper; Artur Böttcher; Manfred M. Kappes
J. Chem. Phys. 130, 164705 (2009)
https://doi.org/10.1063/1.3120287
Free energy analysis for adsorption-induced lattice transition of flexible coordination framework
J. Chem. Phys. 130, 164707 (2009)
https://doi.org/10.1063/1.3122988
Numerical approach to time-dependent quantum transport and dynamical Kondo transition
J. Chem. Phys. 130, 164708 (2009)
https://doi.org/10.1063/1.3123526
Assembly dynamics of two- sheets revealed by molecular dynamics simulations
J. Chem. Phys. 130, 164709 (2009)
https://doi.org/10.1063/1.3123532
Accurately determining single molecule trajectories of molecular motion on surfaces
J. Chem. Phys. 130, 164710 (2009)
https://doi.org/10.1063/1.3118982
Polymers and Complex Systems
Simulating dynamic crossover behavior of semiflexible linear polymers in solution and in the melt
J. Chem. Phys. 130, 164902 (2009)
https://doi.org/10.1063/1.3111038
Conformational behavior of diblock comb copolymers
J. Chem. Phys. 130, 164903 (2009)
https://doi.org/10.1063/1.3119148
The structure of random packings of freely jointed chains of tangent hard spheres
J. Chem. Phys. 130, 164908 (2009)
https://doi.org/10.1063/1.3117903
Biological Molecules, Biopolymers, and Biological Systems
Theoretical evidence of barrier-free proton transfer in 7-azaindole-water cluster anions
J. Chem. Phys. 130, 165101 (2009)
https://doi.org/10.1063/1.3120604
Effect of knotting on polymer shapes and their enveloping ellipsoids
J. Chem. Phys. 130, 165104 (2009)
https://doi.org/10.1063/1.3117923
Profiles of equilibrium constants for self-association of aromatic molecules
J. Chem. Phys. 130, 165105 (2009)
https://doi.org/10.1063/1.3124761
Coherence resonance induced by the deviation of non-Gaussian noise in coupled Hodgkin–Huxley neurons
J. Chem. Phys. 130, 165106 (2009)
https://doi.org/10.1063/1.3125512
LETTERS TO THE EDITOR
Notes
Comment on “Dipole moment and hyperfine parameters of and ” [J. Chem. Phys. 53, 1686 (1970)]
J. Chem. Phys. 130, 166102 (2009)
https://doi.org/10.1063/1.3124083
Errata
Erratum: “The and near edge x-ray absorption fine structure spectra of five azabenzenes in the gas phase” [J. Chem. Phys. 128, 044316 (2008)]
G. Vall-llosera; B. Gao; A. Kivimäki; M. Coreno; J. Álvarez Ruiz; M. de Simone; H. Ågren; E. Rachlew
J. Chem. Phys. 130, 169902 (2009)
https://doi.org/10.1063/1.3108589
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.