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Volume 132, Issue 22

14 June 2010

All Issues

ISSN 0021-9606

EISSN 1089-7690

In this Issue

COMMUNICATIONS
ARTICLES
LETTERS TO THE EDITOR
- Errata

COMMUNICATIONS

Communications: Exceptions to the $d$ -band model of chemisorption on metal surfaces: The dominant role of repulsion between adsorbate states and metal $d$ -states

Hongliang Xin; Suljo Linic

J. Chem. Phys. 132, 221101 (2010) https://doi.org/10.1063/1.3437609

Abstract

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Communications: Observation of two classes of isomers of hydrated electrons in sodium-water clusters

Richard M. Forck; Ingo Dauster; Yasmin Schieweck; Thomas Zeuch; Udo Buck; Milan Ončák; Petr Slavíček

J. Chem. Phys. 132, 221102 (2010) https://doi.org/10.1063/1.3439393

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Communications: A model study on the electronic predissociation of the ${NeBr}_{2}$ van der Waals complex

Cristina Sanz-Sanz; Octavio Roncero; Ramón Hernández-Lamoneda; Jordan M. Pio; Molly A. Taylor; Kenneth C. Janda

J. Chem. Phys. 132, 221103 (2010) https://doi.org/10.1063/1.3429940

Abstract

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Communications: Drift and diffusion in a tube of periodically varying diameter. Driving force induced intermittency

Alexander M. Berezhkovskii; Leonardo Dagdug; Yurii A. Makhnovskii; Vladimir Yu. Zitserman

J. Chem. Phys. 132, 221104 (2010) https://doi.org/10.1063/1.3451115

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ARTICLES

Theoretical Methods and Algorithms

Examining the limits of time reweighting and Kramers’ rate theory to obtain correct kinetics from accelerated molecular dynamics

Yao Xin; Urmi Doshi; Donald Hamelberg

J. Chem. Phys. 132, 224101 (2010) https://doi.org/10.1063/1.3432761

Abstract

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Entropic resonant activation

Debasish Mondal; Moupriya Das; Deb Shankar Ray

J. Chem. Phys. 132, 224102 (2010) https://doi.org/10.1063/1.3431042

Abstract

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Two-particle random walk simulation of outer-sphere nuclear relaxation

Pascal H. Fries

J. Chem. Phys. 132, 224103 (2010) https://doi.org/10.1063/1.3429221

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Electrochemical control of quantum interference in anthraquinone-based molecular switches

Troels Markussen; Jakob Schiötz; Kristian S. Thygesen

J. Chem. Phys. 132, 224104 (2010) https://doi.org/10.1063/1.3451265

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Energy band structure calculations based on screened Hartree–Fock exchange method: Si, AlP, AlAs, GaP, and GaAs

Tomomi Shimazaki; Yoshihiro Asai

J. Chem. Phys. 132, 224105 (2010) https://doi.org/10.1063/1.3431293

Abstract

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Range-separated local hybrids

Robin Haunschild; Gustavo E. Scuseria

J. Chem. Phys. 132, 224106 (2010) https://doi.org/10.1063/1.3451078

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Generalized Replica Exchange Method

Jaegil Kim; Thomas Keyes; John E. Straub

J. Chem. Phys. 132, 224107 (2010) https://doi.org/10.1063/1.3432176

Abstract

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

Photoelectron imaging of ${NCCCN}^{-}$ ⁠: The triplet ground state and the singlet-triplet splitting of dicyanocarbene

Daniel J. Goebbert; Kostyantyn Pichugin; Dmitry Khuseynov; Paul G. Wenthold; Andrei Sanov

J. Chem. Phys. 132, 224301 (2010) https://doi.org/10.1063/1.3436717

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Anisotropic mean free path in simulations of fluids traveling down a density gradient

Jessica R. Whitman; Gregory L. Aranovich; Marc D. Donohue

J. Chem. Phys. 132, 224302 (2010) https://doi.org/10.1063/1.3447772

Abstract

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Formation mechanism of polycyclic aromatic hydrocarbons in benzene combustion: Quantum chemical molecular dynamics simulations

Biswajit Saha; Stephan Irle; Keiji Morokuma

J. Chem. Phys. 132, 224303 (2010) https://doi.org/10.1063/1.3447895

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Coriolis coupling as a source of non-RRKM effects in triatomic near-symmetric top molecules: Diffusive intramolecular energy exchange between rotational and vibrational degrees of freedom

M. Kryvohuz; R. A. Marcus

J. Chem. Phys. 132, 224304 (2010) https://doi.org/10.1063/1.3430508

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Coriolis coupling as a source of non-RRKM effects in ozone molecule: Lifetime statistics of vibrationally excited ozone molecules

M. Kryvohuz; R. A. Marcus

J. Chem. Phys. 132, 224305 (2010) https://doi.org/10.1063/1.3430514

Abstract

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The $ν_{5}$ antisymmetric stretching mode of linear $C_{7}$ revisited in high resolution

J. Krieg; V. Lutter; F.-X. Hardy; S. Schlemmer; T. F. Giesen

J. Chem. Phys. 132, 224306 (2010) https://doi.org/10.1063/1.3431964

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The ${[{Au}_{n}, Si]}^{-}$ ⁠, $n = 1 - 4$ ⁠, potential energy surface: Competition between Au–Si and Au–Au bonding

Yali Cao; Christian van der Linde; Robert F. Höckendorf; Martin K. Beyer

J. Chem. Phys. 132, 224307 (2010) https://doi.org/10.1063/1.3432760

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Sc-coated $Si @ {Al}_{12}$ as high-capacity hydrogen storage medium

Q. L. Lu; J. G. Wan

J. Chem. Phys. 132, 224308 (2010) https://doi.org/10.1063/1.3439689

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Photochemical reaction dynamics in ${SO}_{2}$ -acetylene complexes

Vladimir I. Makarov; Sergei A. Kochubei; Igor Khmelinskii

J. Chem. Phys. 132, 224309 (2010) https://doi.org/10.1063/1.3427414

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Photofragment angular momentum distributions in the molecular frame. II. Single state dissociation, multiple state interference, and nonaxial recoil in photodissociation of polyatomic molecules

T. Peter Rakitzis; Andrew J. Alexander

J. Chem. Phys. 132, 224310 (2010) https://doi.org/10.1063/1.3429744

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Adiabatic hyperspherical study of weakly bound ${He}_{2} H^{-}$ ⁠, ${He}_{2} H$ ⁠, and ${HeH}_{2}$ systems

Hiroya Suno

J. Chem. Phys. 132, 224311 (2010) https://doi.org/10.1063/1.3451073

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

Instantaneous normal modes, resonances, and decay channels in the vibrational relaxation of the amide I mode of $N$ -methylacetamide-D in liquid deuterated water

Adolfo Bastida; Miguel Angel Soler; José Zúñiga; Alberto Requena; Adrián Kalstein; Sebastián Fernández-Alberti

J. Chem. Phys. 132, 224501 (2010) https://doi.org/10.1063/1.3435212

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In situ small angle x-ray scattering measurements of the filling process of polyisobutylene and poly- $ϵ$ -caprolactone in ion track etched polycarbonate nanopores

M. Engel; B. Stühn

J. Chem. Phys. 132, 224502 (2010) https://doi.org/10.1063/1.3429312

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Two-dimensional infrared spectroscopy and ultrafast anisotropy decay of water

T. l. C. Jansen; B. M. Auer; Mino Yang; J. L. Skinner

J. Chem. Phys. 132, 224503 (2010) https://doi.org/10.1063/1.3454733

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Direct determination of fluid-solid coexistence of square-well fluids confined in narrow cylindrical hard pores

Huan Cong Huang; Wen Wen Chen; Jayant K. Singh; Sang Kyu Kwak

J. Chem. Phys. 132, 224504 (2010) https://doi.org/10.1063/1.3429741

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Concentration fluctuations in a binary glass former investigated by x-ray photon correlation spectroscopy

Sebastian Schramm; Thomas Blochowicz; Emmanuel Gouirand; Robert Wipf; Bernd Stühn; Yuriy Chushkin

J. Chem. Phys. 132, 224505 (2010) https://doi.org/10.1063/1.3431537

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Car–Parrinello simulation of hydrogen bond dynamics in sodium hydrogen bissulfate

Gordana Pirc; Jernej Stare; Janez Mavri

J. Chem. Phys. 132, 224506 (2010) https://doi.org/10.1063/1.3429251

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A statistical mechanical theory for a two-dimensional model of water

Tomaz Urbic; Ken A. Dill

J. Chem. Phys. 132, 224507 (2010) https://doi.org/10.1063/1.3454193

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Molecular mobility of nematic E7 confined to molecular sieves with a low filling degree

A. R. Brás; S. Frunza; L. Guerreiro; I. M. Fonseca; A. Corma; L. Frunza; M. Dionísio; A. Schönhals

J. Chem. Phys. 132, 224508 (2010) https://doi.org/10.1063/1.3432775

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Surfaces, Interfaces, and Materials

Adsorption of small aromatic molecules on the (111) surfaces of noble metals: A density functional theory study with semiempirical corrections for dispersion effects

Katrin Tonigold; Axel Groß

J. Chem. Phys. 132, 224701 (2010) https://doi.org/10.1063/1.3439691

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Calculation of interfacial properties via free-energy-based molecular simulation: The influence of system size

Eric M. Grzelak; Jeffrey R. Errington

J. Chem. Phys. 132, 224702 (2010) https://doi.org/10.1063/1.3431525

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Counterion-mediated weak and strong coupling electrostatic interaction between like-charged cylindrical dielectrics

Matej Kanduč; Ali Naji; Rudolf Podgornik

J. Chem. Phys. 132, 224703 (2010) https://doi.org/10.1063/1.3430744

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Polymers and Complex Systems

Electrical impedance of an electrolytic cell in the presence of generation and recombination of ions

G. Derfel; E. Kaminski Lenzi; C. Refosco Yednak; G. Barbero

J. Chem. Phys. 132, 224901 (2010) https://doi.org/10.1063/1.3447893

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Statistical temperature molecular dynamics simulations applied to phase transitions in liquid crystalline systems

Juho S. Lintuvuori; Mark R. Wilson

J. Chem. Phys. 132, 224902 (2010) https://doi.org/10.1063/1.3429620

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Analytical rescaling of polymer dynamics from mesoscale simulations

I. Y. Lyubimov; J. McCarty; A. Clark; M. G. Guenza

J. Chem. Phys. 132, 224903 (2010) https://doi.org/10.1063/1.3450301

Abstract

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Nanoparticle interaction potentials constructed by multiscale computation

Cheng K. Lee; Chi C. Hua

J. Chem. Phys. 132, 224904 (2010) https://doi.org/10.1063/1.3447890

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Connectedness percolation in polydisperse rod systems: A modified Bethe lattice approach

Avik P. Chatterjee

J. Chem. Phys. 132, 224905 (2010) https://doi.org/10.1063/1.3436716

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Nonmechanical pumping principle in submicrosized devices

A. V. Zakharov; A. A. Vakulenko; Mitsumasa Iwamoto

J. Chem. Phys. 132, 224906 (2010) https://doi.org/10.1063/1.3435340

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Collective diffusion of colloidal hard rods in smectic liquid crystals: Effect of particle anisotropy

Alessandro Patti; Djamel El Masri; René van Roij; Marjolein Dijkstra

J. Chem. Phys. 132, 224907 (2010) https://doi.org/10.1063/1.3432864

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Biological Molecules, Biopolymers, and Biological Systems

Globular state in the oligomers formed by $A β$ peptides

Seongwon Kim; Takako Takeda; Dmitri K. Klimov

J. Chem. Phys. 132, 225101 (2010) https://doi.org/10.1063/1.3447894

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Chiroptical nature of two-exciton states of light-harvesting complex: Doubly resonant three-wave-mixing spectroscopy

Hochan Lee; Sangheon Cheon; Minhaeng Cho

J. Chem. Phys. 132, 225102 (2010) https://doi.org/10.1063/1.3432624

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Molecular basis for polyol-induced protein stability revealed by molecular dynamics simulations

Fu-Feng Liu; Luo Ji; Lin Zhang; Xiao-Yan Dong; Yan Sun

J. Chem. Phys. 132, 225103 (2010) https://doi.org/10.1063/1.3453713

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LETTERS TO THE EDITOR

Errata

Erratum: “Dewetting-induced globule-coil transitions of model polymers and possible implications high-temperature and low-pressure unfolding of proteins” [J. Chem. Phys. 132, 165101 (2010)]

Tomonari Sumi; Nobuyuki Imazaki; Hideo Sekino

J. Chem. Phys. 132, 229901 (2010) https://doi.org/10.1063/1.3453654

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Issues

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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