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Volume 128, Issue 21

7 June 2008

All Issues

ISSN 0021-9606

EISSN 1089-7690

In this Issue

COMMUNICATIONS
ARTICLES
LETTERS TO THE EDITOR
- Errata

COMMUNICATIONS

Geometric phase effects in resonance-mediated scattering: $H + H_{2}^{+}$ on its lowest triplet electronic state

Juan Carlos Juanes-Marcos; António J. C. Varandas; Stuart C. Althorpe

J. Chem. Phys. 128, 211101 (2008) https://doi.org/10.1063/1.2936829

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ARTICLES

Theoretical Methods and Algorithms

A general statistical test for correlations in a finite-length time series

Jeffery A. Hanson; Haw Yang

J. Chem. Phys. 128, 214101 (2008) https://doi.org/10.1063/1.2931943

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Local Monte Carlo for electrostatics in anisotropic and nonperiodic geometries

David Thompson; Jörg Rottler

J. Chem. Phys. 128, 214102 (2008) https://doi.org/10.1063/1.2918361

Abstract

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Boundary conditions in local electrostatics algorithms

L. Levrel; A. C. Maggs

J. Chem. Phys. 128, 214103 (2008) https://doi.org/10.1063/1.2918365

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Ab initio molecular dynamics using hybrid density functionals

Manuel Guidon; Florian Schiffmann; Jürg Hutter; Joost VandeVondele

J. Chem. Phys. 128, 214104 (2008) https://doi.org/10.1063/1.2931945

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Electron-pair density relaxation holes

Mario Piris; Xabier Lopez; Jesus M. Ugalde

J. Chem. Phys. 128, 214105 (2008) https://doi.org/10.1063/1.2937456

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On mesh-based Ewald methods: Optimal parameters for two differentiation schemes

Harry A. Stern; Keith G. Calkins

J. Chem. Phys. 128, 214106 (2008) https://doi.org/10.1063/1.2932253

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What can we learn from the adiabatic connection formalism about local hybrid functionals?

Alexei V. Arbuznikov; Martin Kaupp

J. Chem. Phys. 128, 214107 (2008) https://doi.org/10.1063/1.2920196

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Gas Phase Dynamics and Structure: Spectroscopy, Molecular Interactions, Scattering, and Photochemistry

Theoretical study of the $C_{6} H_{3}$ potential energy surface and rate constants and product branching ratios of the $C_{2} H ({}^{2}Σ^{+}) + C_{4} H_{2} ({}^{1}Σ_{g}^{+})$ and $C_{4} H ({}^{2}Σ^{+}) + C_{2} H_{2} ({}^{1}Σ_{g}^{+})$ reactions

Alexander Landera; Sergey P. Krishtal; Vadim V. Kislov; Alexander M. Mebel; Ralf I. Kaiser

J. Chem. Phys. 128, 214301 (2008) https://doi.org/10.1063/1.2929821

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Toward the observation of quartet states of the ozone radical cation: Insights from coupled cluster theory

Lucas D. Speakman; Justin M. Turney; Henry F. Schaefer, III

J. Chem. Phys. 128, 214302 (2008) https://doi.org/10.1063/1.2924128

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Ab initio intermolecular potential energy surface and second pressure virial coefficients of methane

Robert Hellmann; Eckard Bich; Eckhard Vogel

J. Chem. Phys. 128, 214303 (2008) https://doi.org/10.1063/1.2932103

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Accurate ab initio intermolecular potential energy surface for the quintet state of the $O_{2} ({}^{3}Σ_{g}^{-}) - O_{2} ({}^{3}Σ_{g}^{-})$ dimer

Massimiliano Bartolomei; Estela Carmona-Novillo; Marta I. Hernández; José Campos-Martínez; Ramón Hernandez-Lamoneda

J. Chem. Phys. 128, 214304 (2008) https://doi.org/10.1063/1.2929852

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Anharmonic vibrational frequencies and vibrationally averaged structures and nuclear magnetic resonance parameters of $F H F^{-}$

So Hirata; Kiyoshi Yagi; S. Ajith Perera; Shiori Yamazaki; Kimihiko Hirao

J. Chem. Phys. 128, 214305 (2008) https://doi.org/10.1063/1.2933284

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Towards universal potentials for ${(H_{2})}_{2}$ and isotopic variants: Post-Born–Oppenheimer contributions

Leonardo G. Diniz; José R. Mohallem

J. Chem. Phys. 128, 214306 (2008) https://doi.org/10.1063/1.2929832

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Growth pattern and electronic properties of acetonitrile clusters: A density functional study

Sandeep Nigam; Chiranjib Majumder

J. Chem. Phys. 128, 214307 (2008) https://doi.org/10.1063/1.2932099

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Correlation energy and dispersion interaction in the ab initio potential energy curve of the neon dimer

Laimutis Bytautas; Klaus Ruedenberg

J. Chem. Phys. 128, 214308 (2008) https://doi.org/10.1063/1.2927302

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Accuracy of recent potential energy surfaces for the $He - N_{2}$ interaction. II. Molecular beam scattering and bulk gas relaxation phenomena

Jamie Sanchez-Fortún Stoker; Ashok K. Dham; Frederick R. W. McCourt; Alan S. Dickinson

J. Chem. Phys. 128, 214309 (2008) https://doi.org/10.1063/1.2928805

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Electronically excited states of water clusters of 7-azaindole: Structures, relative energies, and electronic nature of the excited states

Yuriy N. Svartsov; Michael Schmitt

J. Chem. Phys. 128, 214310 (2008) https://doi.org/10.1063/1.2928636

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Rotationally resolved electronic spectroscopy of water clusters of 7-azaindole

Thi Bao Chau Vu; Ivo Kalkman; W. Leo Meerts; Yuriy N. Svartsov; Christoph Jacoby; Michael Schmitt

J. Chem. Phys. 128, 214311 (2008) https://doi.org/10.1063/1.2928637

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Condensed Phase Dynamics, Structure, and Thermodynamics: Spectroscopy, Reactions, and Relaxation

Motional narrowing in the time-averaging approximation for simulating two-dimensional nonlinear infrared spectra

Thomas la Cour Jansen; Wioletta M. Ruszel

J. Chem. Phys. 128, 214501 (2008) https://doi.org/10.1063/1.2931941

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Cauchy relation in relaxing liquids

Daniele Fioretto; Silvia Corezzi; Silvia Caponi; Filippo Scarponi; Giulio Monaco; Aldo Fontana; Luciano Palmieri

J. Chem. Phys. 128, 214502 (2008) https://doi.org/10.1063/1.2932105

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Fourier synthesis techniques for NMR spectroscopy in inhomogeneous fields

H. Arthanari; D. Frueh; G. Wagner; B. Pryor; N. Khaneja

J. Chem. Phys. 128, 214503 (2008) https://doi.org/10.1063/1.2927905

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Pair correlation functions in mixtures of Lennard-Jones particles

Arieh Ben-Naim; Raymond Mountain

J. Chem. Phys. 128, 214504 (2008) https://doi.org/10.1063/1.2931940

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Electrostatics in the presence of spherical dielectric discontinuities

Per Linse

J. Chem. Phys. 128, 214505 (2008) https://doi.org/10.1063/1.2908077

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Far-infrared absorption of water clusters by first-principles molecular dynamics

Mal-Soon Lee; F. Baletto; D. G. Kanhere; S. Scandolo

J. Chem. Phys. 128, 214506 (2008) https://doi.org/10.1063/1.2933248

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The evolution of intermediate-range order in molten network-forming materials

Mark Wilson; Bevan K. Sharma

J. Chem. Phys. 128, 214507 (2008) https://doi.org/10.1063/1.2931936

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Improved radial distribution functions for Coulomb charged fluid based on first-order mean spherical approximation

Qinzhi Xu; Kaisu Wu; Jianguo Mi; Congli Zhong

J. Chem. Phys. 128, 214508 (2008) https://doi.org/10.1063/1.2931938

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Electrical conductivity and translational diffusion in the 1-butyl-3-methylimidazolium tetrafluoroborate ionic liquid

J. Sangoro; C. Iacob; A. Serghei; S. Naumov; P. Galvosas; J. Kärger; C. Wespe; F. Bordusa; A. Stoppa; J. Hunger; R. Buchner; F. Kremer

J. Chem. Phys. 128, 214509 (2008) https://doi.org/10.1063/1.2921796

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Sum-frequency generation: Polarization surface spectroscopy analysis of the vibrational surface modes on the basal face of ice $I_{h}$

Henning Groenzin; Irene Li; Mary Jane Shultz

J. Chem. Phys. 128, 214510 (2008) https://doi.org/10.1063/1.2920489

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Hydrogen atoms in solid xenon: Trapping site structure, distribution, and stability as revealed by EPR studies in monoisotopic and isotopically enriched xenon matrices

Vladimir I. Feldman; Fedor F. Sukhov; Aleksei Yu. Orlov

J. Chem. Phys. 128, 214511 (2008) https://doi.org/10.1063/1.2933366

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Solvation phenomena in dilute multicomponent solutions I. Formal results and molecular outlook

Ariel A. Chialvo; Sebastian Chialvo; J. Michael Simonson; Yu. V. Kalyuzhnyi

J. Chem. Phys. 128, 214512 (2008) https://doi.org/10.1063/1.2931942

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Nucleation in the presence of slow microscopic dynamics

Richard P. Sear

J. Chem. Phys. 128, 214513 (2008) https://doi.org/10.1063/1.2928844

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Molecular view of the isothermal transformation of a stable glass to a liquid

Stephen F. Swallen; Kenneth L. Kearns; Sushil Satija; Katherine Traynor; Robert J. McMahon; M. D. Ediger

J. Chem. Phys. 128, 214514 (2008) https://doi.org/10.1063/1.2919570

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Surfaces, Interfaces, and Materials

Application of the method of increments to the adsorption of CO on the $Ce O_{2} (110)$ surface

Carsten Müller; Björn Herschend; Kersti Hermansson; Beate Paulus

J. Chem. Phys. 128, 214701 (2008) https://doi.org/10.1063/1.2921799

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Catalytic role of carbons in methane decomposition for CO- and $C O_{2}$ -free hydrogen generation

Liping Huang; Erik E. Santiso; Marco Buongiorno Nardelli; Keith E. Gubbins

J. Chem. Phys. 128, 214702 (2008) https://doi.org/10.1063/1.2931456

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Interaction of narrow carbon nanotubes with nitronium tetrafluoroborate salts

I. Cabria; M. J. López; J. A. Alonso

J. Chem. Phys. 128, 214703 (2008) https://doi.org/10.1063/1.2931455

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Effect of small particles on the near-wall dynamics of a large particle in a highly bidisperse colloidal solution

Sukalyan Bhattacharya; Jerzy Blawzdziewicz

J. Chem. Phys. 128, 214704 (2008) https://doi.org/10.1063/1.2917339

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Polymers and Complex Systems

Electronic structure of CeF from frozen-core four-component relativistic multiconfigurational quasidegenerate perturbation theory

Hiroshi Tatewaki; Shigeyoshi Yamamoto; Yoshihiro Watanabe; Haruyuki Nakano

J. Chem. Phys. 128, 214901 (2008) https://doi.org/10.1063/1.2924118

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Critical behavior of long straight rigid rods on two-dimensional lattices: Theory and Monte Carlo simulations

D. A. Matoz-Fernandez; D. H. Linares; A. J. Ramirez-Pastor

J. Chem. Phys. 128, 214902 (2008) https://doi.org/10.1063/1.2927877

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Interfacial properties of semifluorinated alkane diblock copolymers

Flint Pierce; Mesfin Tsige; Oleg Borodin; Dvora Perahia; Gary S. Grest

J. Chem. Phys. 128, 214903 (2008) https://doi.org/10.1063/1.2924120

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Ionic correlations in the inhomogeneous atmosphere surrounding cylindrical polyions: Catalytic effects of polyions

J. Piñero; L. B. Bhuiyan; J. Reščič; V. Vlachy

J. Chem. Phys. 128, 214904 (2008) https://doi.org/10.1063/1.2919134

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Biological Molecules, Biopolymers, and Biological Systems

The load dependence of rate constants

Sam Walcott

J. Chem. Phys. 128, 215101 (2008) https://doi.org/10.1063/1.2920475

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Three-state conical intersections in cytosine and pyrimidinone bases

Kurt A. Kistler; Spiridoula Matsika

J. Chem. Phys. 128, 215102 (2008) https://doi.org/10.1063/1.2932102

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LETTERS TO THE EDITOR

Errata

Erratum: “Avoiding unphysical kinetic traps in Monte Carlo simulations of strongly attractive particles” [J. Chem. Phys. 127, 154101 (2007)]

Stephen Whitelam; Phillip L. Geissler

J. Chem. Phys. 128, 219901 (2008) https://doi.org/10.1063/1.2931944

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COMMUNICATIONS

ARTICLES

Theoretical Methods and Algorithms

Gas Phase Dynamics and Structure: Spectroscopy, Molecular Interactions, Scattering, and Photochemistry

Condensed Phase Dynamics, Structure, and Thermodynamics: Spectroscopy, Reactions, and Relaxation

Surfaces, Interfaces, and Materials

Polymers and Complex Systems

Biological Molecules, Biopolymers, and Biological Systems

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