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Issues
28 July 2009
ISSN 0021-9606
EISSN 1089-7690
In this Issue
ANNOUNCEMENTS
Announcement: The Journal of Chemical Physics eliminates color-printing fees effective 1 August 2009
J. Chem. Phys. 131, 040201 (2009)
https://doi.org/10.1063/1.3198228
COMMUNICATIONS
Efficient evaluation of accuracy of molecular quantum dynamics using dephasing representation
J. Chem. Phys. 131, 041101 (2009)
https://doi.org/10.1063/1.3187240
ARTICLES
Theoretical Methods and Algorithms
Gas content of binary clathrate hydrates with promoters
J. Chem. Phys. 131, 044102 (2009)
https://doi.org/10.1063/1.3160767
How to tell when a model Kohn–Sham potential is not a functional derivative
J. Chem. Phys. 131, 044107 (2009)
https://doi.org/10.1063/1.3176515
Can short-range hybrids describe long-range-dependent properties?
J. Chem. Phys. 131, 044108 (2009)
https://doi.org/10.1063/1.3185673
VARICELLA: A variable-cell direct space method for structure determination from powder diffraction data
J. Chem. Phys. 131, 044113 (2009)
https://doi.org/10.1063/1.3189290
Quantum Monte Carlo ground state energies for the atoms Li through Ar
J. Chem. Phys. 131, 044115 (2009)
https://doi.org/10.1063/1.3187526
Frozen Gaussian series representation of the imaginary time propagator theory and numerical tests
J. Chem. Phys. 131, 044116 (2009)
https://doi.org/10.1063/1.3190328
Explicitly correlated combined coupled-cluster and perturbation methods
J. Chem. Phys. 131, 044118 (2009)
https://doi.org/10.1063/1.3193463
Correlation-induced corrections to the band structure of boron nitride: A wave-function-based approach
J. Chem. Phys. 131, 044119 (2009)
https://doi.org/10.1063/1.3177010
Exact rate calculations by trajectory parallelization and tilting
J. Chem. Phys. 131, 044120 (2009)
https://doi.org/10.1063/1.3180821
Computation of molecular vibrational frequencies using anomalous harmoniclike potentials
J. Chem. Phys. 131, 044121 (2009)
https://doi.org/10.1063/1.3192100
On the additivity of current density in polycyclic aromatic hydrocarbons
J. Chem. Phys. 131, 044126 (2009)
https://doi.org/10.1063/1.3179168
Relativistic theory of nuclear magnetic resonance parameters in a Gaussian basis representation
J. Chem. Phys. 131, 044129 (2009)
https://doi.org/10.1063/1.3185400
The resolution of the identity approximation applied to the correlation consistent composite approach
J. Chem. Phys. 131, 044130 (2009)
https://doi.org/10.1063/1.3176507
Gas Phase Dynamics and Structure: Spectroscopy, Molecular Interactions, Scattering, and Photochemistry
Spectroscopic investigations and potential energy surfaces of the ground and excited electronic states of 1,3-benzodioxan
Kathleen McCann; Martin Wagner; Aaron Guerra; Paul Coronado; J. R. Villarreal; Jaebum Choo; Sungwhan Kim; Jaan Laane
J. Chem. Phys. 131, 044302 (2009)
https://doi.org/10.1063/1.3169504
Fourier transform microwave spectra of a “new” isomer of OCS-
J. Chem. Phys. 131, 044303 (2009)
https://doi.org/10.1063/1.3186756
Determining the barrier from methylsulfonyl chloride photodissociation at 193 nm using velocity map imaging
J. Chem. Phys. 131, 044304 (2009)
https://doi.org/10.1063/1.3159556
Dissociation dynamics of the methylsulfonyl radical and its photolytic precursor
J. Chem. Phys. 131, 044305 (2009)
https://doi.org/10.1063/1.3159555
Electronic effects on melting: Comparison of aluminum cluster anions and cations
J. Chem. Phys. 131, 044307 (2009)
https://doi.org/10.1063/1.3157263
Accurate ab initio based DMBE potential energy surface for the ground electronic state of
J. Chem. Phys. 131, 044309 (2009)
https://doi.org/10.1063/1.3176512
Vibrational branching ratios in the photoionization of
J. Chem. Phys. 131, 044311 (2009)
https://doi.org/10.1063/1.3180817
Geometrical and electronic structures of small clusters
J. Chem. Phys. 131, 044313 (2009)
https://doi.org/10.1063/1.3187525
Effects of the rotational excitation of and of the potential energy surface on the reaction
J. Chem. Phys. 131, 044315 (2009)
https://doi.org/10.1063/1.3183538
Excited state reaction dynamics of studied by a crossed-beam technique
J. Chem. Phys. 131, 044316 (2009)
https://doi.org/10.1063/1.3186745
Fragmentation of peptide negative molecular ions induced by resonance electron capture
J. Chem. Phys. 131, 044317 (2009)
https://doi.org/10.1063/1.3186747
The intermolecular potential energy surface of the ground electronic state of the complex
J. Chem. Phys. 131, 044318 (2009)
https://doi.org/10.1063/1.3185726
Born–Oppenheimer and Renner–Teller coupled-channel quantum dynamics of the reactions
J. Chem. Phys. 131, 044320 (2009)
https://doi.org/10.1063/1.3190329
Intramolecular interactions of L-phenylalanine revealed by inner shell chemical shift
J. Chem. Phys. 131, 044321 (2009)
https://doi.org/10.1063/1.3187033
Jahn–Teller distortions in the photodetachment spectrum of : A four-component relativistic study
J. Chem. Phys. 131, 044322 (2009)
https://doi.org/10.1063/1.3193711
Ultraviolet photodissociation of with a small and simple photofragment translational spectrometer
J. Chem. Phys. 131, 044323 (2009)
https://doi.org/10.1063/1.3186737
Ion core structure in studied by infrared photodissociation spectroscopy
J. Chem. Phys. 131, 044325 (2009)
https://doi.org/10.1063/1.3194801
On the mechanism of H atom production in hot filament activated and gas mixtures
J. Chem. Phys. 131, 044326 (2009)
https://doi.org/10.1063/1.3180816
Condensed Phase Dynamics, Structure, and Thermodynamics: Spectroscopy, Reactions, and Relaxation
Solvation dynamics in ionic fluids: An extended Debye–Hückel dielectric continuum model
J. Chem. Phys. 131, 044503 (2009)
https://doi.org/10.1063/1.3187147
An experimental study on the pressure dependence of viscosity in silicate melts
J. Chem. Phys. 131, 044504 (2009)
https://doi.org/10.1063/1.3169455
A simple lattice model for the microstructure of neat alcohols: Application to liquid methanol
J. Chem. Phys. 131, 044505 (2009)
https://doi.org/10.1063/1.3184851
An ab initio study of the intermolecular potential
J. Chem. Phys. 131, 044506 (2009)
https://doi.org/10.1063/1.3185347
Intermediate vibronic coupling in sexithiophene single crystals. II. Three-particle contributions
J. Chem. Phys. 131, 044507 (2009)
https://doi.org/10.1063/1.3182852
Toward hyperpolarized biomarkers produced by thermal mixing with hyperpolarized
J. Chem. Phys. 131, 044508 (2009)
https://doi.org/10.1063/1.3181062
Deuterium isotope effect on femtosecond solvation dynamics in methyl -cyclodextrins
J. Chem. Phys. 131, 044509 (2009)
https://doi.org/10.1063/1.3176020
Anomalous diffusion in supercooled liquids: A long-range localization in particle trajectories
J. Chem. Phys. 131, 044510 (2009)
https://doi.org/10.1063/1.3184850
Vibrational energy transport in the presence of intrasite vibrational energy redistribution
J. Chem. Phys. 131, 044511 (2009)
https://doi.org/10.1063/1.3185152
Tuning colloidal interactions in subcritical solvents by solvophobicity: Explicit versus implicit modeling
J. Chem. Phys. 131, 044513 (2009)
https://doi.org/10.1063/1.3193557
Light-induced EPR study of charge transfer in poly(3-hexylthiophene)/fullerene bulk heterojunction
J. Chem. Phys. 131, 044515 (2009)
https://doi.org/10.1063/1.3193722
Surfaces, Interfaces, and Materials
Physical and chemical characterization of clusters via ab initio calculations
J. Chem. Phys. 131, 044701 (2009)
https://doi.org/10.1063/1.3187031
The chemisorption of tetracene on surface
Hongying Mao; Dandan Guan; Meiliang Chen; Weidong Dou; Fei Song; Hanjie Zhang; Haiyang Li; Pimo He; Shining Bao
J. Chem. Phys. 131, 044703 (2009)
https://doi.org/10.1063/1.3190200
Smart materials behavior in phosphates: Role of hydroxyl groups and relevance to antiwear films
J. Chem. Phys. 131, 044704 (2009)
https://doi.org/10.1063/1.3182854
Disilane chemisorption on : Molecular mechanisms and implications for film growth rates
J. Chem. Phys. 131, 044707 (2009)
https://doi.org/10.1063/1.3191780
Modeling ZnO phases using a periodic approach: From bulk to surface and beyond
J. Chem. Phys. 131, 044708 (2009)
https://doi.org/10.1063/1.3179752
Protonation of adsorbed on a island supported on transition metal surfaces
J. Chem. Phys. 131, 044709 (2009)
https://doi.org/10.1063/1.3179690
A new lattice density functional theory for polymer adsorption at solid-liquid interface
J. Chem. Phys. 131, 044710 (2009)
https://doi.org/10.1063/1.3191783
Polymers and Complex Systems
Rheology of hyperbranched polymer melts undergoing planar Couette flow
J. Chem. Phys. 131, 044902 (2009)
https://doi.org/10.1063/1.3184799
Hydrodynamic effects on the translocation rate of a polymer through a pore
J. Chem. Phys. 131, 044904 (2009)
https://doi.org/10.1063/1.3184798
High pressure dynamics of polymer/plasticizer mixtures
J. Chem. Phys. 131, 044906 (2009)
https://doi.org/10.1063/1.3187938
Multiscale analysis of thermal field flow fractionation through macrotransport approach
J. Chem. Phys. 131, 044907 (2009)
https://doi.org/10.1063/1.3155206
Modeling polymer-induced interactions between two grafted surfaces: Comparison between interfacial statistical associating fluid theory and self-consistent field theory
Shekhar Jain; Valeriy V. Ginzburg; Prasanna Jog; Jeffrey Weinhold; Rakesh Srivastava; Walter G. Chapman
J. Chem. Phys. 131, 044908 (2009)
https://doi.org/10.1063/1.3177009
Electronic energy transfer on a vibronically coupled quantum aggregate
J. Chem. Phys. 131, 044909 (2009)
https://doi.org/10.1063/1.3176513
Biological Molecules, Biopolymers, and Biological Systems
Mechanical unfolding of proteins L and G with constant force: Similarities and differences
J. Chem. Phys. 131, 045102 (2009)
https://doi.org/10.1063/1.3183974
Surface selective binding of nanoclay particles to polyampholyte protein chains
J. Chem. Phys. 131, 045103 (2009)
https://doi.org/10.1063/1.3184803
Quantitative model for the heterogeneity of atomic position fluctuations in proteins: A simulation study
J. Chem. Phys. 131, 045104 (2009)
https://doi.org/10.1063/1.3170941
The role of hydrogen bond networks in the barrierless thermal denaturation of a native protein
J. Chem. Phys. 131, 045105 (2009)
https://doi.org/10.1063/1.3179688
Bayesian comparison of Markov models of molecular dynamics with detailed balance constraint
J. Chem. Phys. 131, 045106 (2009)
https://doi.org/10.1063/1.3192309
LETTERS TO THE EDITOR
Notes
A density-functional study of the vertical ionization potentials of the cluster
J. Chem. Phys. 131, 046101 (2009)
https://doi.org/10.1063/1.3190494
Density functional for van der Waals forces accounts for hydrogen bond in benchmark set of water hexamers
J. Chem. Phys. 131, 046102 (2009)
https://doi.org/10.1063/1.3193462
Errata
Erratum: “Efficient chain moves for Monte Carlo simulations of a wormlike DNA model: Excluded volume, supercoils, site juxtapositions, knots, and comparisons with random-flight and lattice models” [J. Chem. Phys. 128, 145104 (2008)]
J. Chem. Phys. 131, 049902 (2009)
https://doi.org/10.1063/1.3187933
DeePMD-kit v2: A software package for deep potential models
Jinzhe Zeng, Duo Zhang, et al.