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Volume 132, Issue 8

28 February 2010

All Issues

ISSN 0021-9606

EISSN 1089-7690

In this Issue

COMMUNICATIONS
ARTICLES

COMMUNICATIONS

Communications: A nonperturbative quantum master equation approach to charge carrier transport in organic molecular crystals

Dong Wang; Liping Chen; Renhui Zheng; Linjun Wang; Qiang Shi

J. Chem. Phys. 132, 081101 (2010) https://doi.org/10.1063/1.3328107

Abstract

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Communications: Adsorption of element 112 on the gold surface: Many-body wave function versus density functional theory

Andréi Zaitsevskii; Christoph van Wüllen; Anatoly V. Titov

J. Chem. Phys. 132, 081102 (2010) https://doi.org/10.1063/1.3336403

Abstract

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Communications: Development and characterization of a source of rotationally cold, enriched para- $H_{3}^{+}$

Brian A. Tom; Andrew A. Mills; Michael B. Wiczer; Kyle N. Crabtree; Benjamin J. McCall

J. Chem. Phys. 132, 081103 (2010) https://doi.org/10.1063/1.3322827

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ARTICLES

Theoretical Methods and Algorithms

Efficient computation of free energy of crystal phases due to external potentials by error-biased Bennett acceptance ratio method

Pankaj A. Apte

J. Chem. Phys. 132, 084101 (2010) https://doi.org/10.1063/1.3308622

Abstract

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Electronic excitation energies in solution at equation of motion CCSD level within a state specific polarizable continuum model approach

Marco Caricato; Benedetta Mennucci; Giovanni Scalmani; Gary W. Trucks; Michael J. Frisch

J. Chem. Phys. 132, 084102 (2010) https://doi.org/10.1063/1.3314221

Abstract

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Quantum dynamics of the $H + {CH}_{4} \to H_{2} + {CH}_{3}$ reaction in curvilinear coordinates: Full-dimensional and reduced dimensional calculations of reaction rates

Gerd Schiffel; Uwe Manthe

J. Chem. Phys. 132, 084103 (2010) https://doi.org/10.1063/1.3304920

Abstract

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Identifying and correcting non-Markov states in peptide conformational dynamics

Dmitry Nerukh; Christian H. Jensen; Robert C. Glen

J. Chem. Phys. 132, 084104 (2010) https://doi.org/10.1063/1.3328781

Abstract

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Size consistency of explicit functionals of the natural orbitals in reduced density matrix functional theory

N. N. Lathiotakis; N. I. Gidopoulos; N. Helbig

J. Chem. Phys. 132, 084105 (2010) https://doi.org/10.1063/1.3324699

Abstract

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Møller–Plesset perturbation theory gradient in the generalized hybrid orbital quantum mechanical and molecular mechanical method

Jaewoon Jung; Yuji Sugita; S. Ten-no

J. Chem. Phys. 132, 084106 (2010) https://doi.org/10.1063/1.3329370

Abstract

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A smoothing monotonic convergent optimal control algorithm for nuclear magnetic resonance pulse sequence design

Ivan I. Maximov; Julien Salomon; Gabriel Turinici; Niels Chr. Nielsen

J. Chem. Phys. 132, 084107 (2010) https://doi.org/10.1063/1.3328783

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Statistics of tethered self-avoiding chains under spherical confinement and an external force

Nabil Laachi; Kevin D. Dorfman

J. Chem. Phys. 132, 084108 (2010) https://doi.org/10.1063/1.3330916

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Gradient-based multiconfiguration Shepard interpolation for generating potential energy surfaces for polyatomic reactions

Oksana Tishchenko; Donald G. Truhlar

J. Chem. Phys. 132, 084109 (2010) https://doi.org/10.1063/1.3310296

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Localized Hartree product treatment of multiple protons in the nuclear-electronic orbital framework

Benjamin Auer; Sharon Hammes-Schiffer

J. Chem. Phys. 132, 084110 (2010) https://doi.org/10.1063/1.3332769

Abstract

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Compatibility between shape equation and boundary conditions of lipid membranes with free edges

Z. C. Tu

J. Chem. Phys. 132, 084111 (2010) https://doi.org/10.1063/1.3335894

Abstract

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Extraction of state-to-state reactive scattering attributes from wave packet in reactant Jacobi coordinates

Zhigang Sun; Hua Guo; Dong H. Zhang

J. Chem. Phys. 132, 084112 (2010) https://doi.org/10.1063/1.3328109

Abstract

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

Search for ${Br}^{*}$ production in the $D + DBr$ reaction

Jianyang Zhang; Justin Jankunas; Nate C.-M. Bartlett; Noah T. Goldberg; Richard N. Zare

J. Chem. Phys. 132, 084301 (2010) https://doi.org/10.1063/1.3319717

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Valence ionized states of iron pentacarbonyl and $η^{5}$ -cyclopentadienyl cobalt dicarbonyl studied by symmetry-adapted cluster-configuration interaction calculation and collision-energy resolved Penning ionization electron spectroscopy

Ryoichi Fukuda; Masahiro Ehara; Hiroshi Nakatsuji; Naoki Kishimoto; Koichi Ohno

J. Chem. Phys. 132, 084302 (2010) https://doi.org/10.1063/1.3319778

Abstract

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On the nature of B—C_carbene bonding in a stable neutral diborene

Z. Liu

J. Chem. Phys. 132, 084303 (2010) https://doi.org/10.1063/1.3326225

Abstract

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The HOOH UV spectrum: Importance of the transition dipole moment and torsional motion from semiclassical calculations on an ab initio potential energy surface

Greg T. Drozd; Ann Melnichuk; Neil M. Donahue

J. Chem. Phys. 132, 084304 (2010) https://doi.org/10.1063/1.3317438

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Seven-degree-of-freedom, quantum scattering dynamics study of the $H_{2} D^{+} + H_{2}$ reaction

Dunyou Wang; Zhen Xie; Joel M. Bowman

J. Chem. Phys. 132, 084305 (2010) https://doi.org/10.1063/1.3329730

Abstract

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

Probing the oxygen environment in ${UO}_{2}^{2 +}$ by solid-state ${}^{17}O$ nuclear magnetic resonance spectroscopy and relativistic density functional calculations

Herman Cho; Wibe A. de Jong; Chuck Z. Soderquist

J. Chem. Phys. 132, 084501 (2010) https://doi.org/10.1063/1.3308499

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Mesoscopic nonequilibrium thermodynamics approach to non-Debye dielectric relaxation

Humberto Híjar; J. G. Méndez-Bermúdez; Iván Santamaría-Holek

J. Chem. Phys. 132, 084502 (2010) https://doi.org/10.1063/1.3314728

Abstract

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Matrix isolation and computational study of isodifluorodibromomethane $(F_{2} CBr - Br)$ ⁠: A route to ${Br}_{2}$ formation in ${CF}_{2} {Br}_{2}$ photolysis

Lisa George; Aimable Kalume; Patrick Z. El-Khoury; Alexander Tarnovsky; Scott A. Reid

J. Chem. Phys. 132, 084503 (2010) https://doi.org/10.1063/1.3319567

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Plasticization and antiplasticization of polymer melts diluted by low molar mass species

Evgeny B. Stukalin; Jack F. Douglas; Karl F. Freed

J. Chem. Phys. 132, 084504 (2010) https://doi.org/10.1063/1.3304738

Abstract

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Quantum hydrodynamics of electron gases

Radomir Slavchov; Roumen Tsekov

J. Chem. Phys. 132, 084505 (2010) https://doi.org/10.1063/1.3328126

Abstract

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Simulation and reference interaction site model theory of methanol and carbon tetrachloride mixtures

G. Munaò; D. Costa; F. Saija; C. Caccamo

J. Chem. Phys. 132, 084506 (2010) https://doi.org/10.1063/1.3314296

Abstract

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Thermodynamic pressures for hard spheres and closed-virial equation-of-state

Marcus N. Bannerman; Leo Lue; Leslie V. Woodcock

J. Chem. Phys. 132, 084507 (2010) https://doi.org/10.1063/1.3328823

Abstract

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Two-center potential correlations and its use to determine effective ion-ion interactions and dielectric permittivities in dipolar solvents

Gunnar Karlström; Per Linse; Clifford E. Woodward

J. Chem. Phys. 132, 084508 (2010) https://doi.org/10.1063/1.3319501

Abstract

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Multiscale modeling of interaction of alane clusters on Al(111) surfaces: A reactive force field and infrared absorption spectroscopy approach

J. G. O. Ojwang; Santanu Chaudhuri; Adri C. T. van Duin; Yves J. Chabal; Jean-Francois Veyan; Rutger van Santen; Gert Jan Kramer; William A. Goddard, III

J. Chem. Phys. 132, 084509 (2010) https://doi.org/10.1063/1.3302813

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Analysis of femtosecond stimulated Raman spectroscopy of excited-state evolution in bacteriorhodopsin

Kai Niu; Bin Zhao; Zhigang Sun; Soo-Y. Lee

J. Chem. Phys. 132, 084510 (2010) https://doi.org/10.1063/1.3330818

Abstract

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Surfaces, Interfaces, and Materials

Simulations of heteroaggregation in a suspension of alumina and silica particles: Effect of dilution

M. Cerbelaud; R. Ferrando; A. Videcoq

J. Chem. Phys. 132, 084701 (2010) https://doi.org/10.1063/1.3328876

Abstract

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Simulation study of the disjoining pressure profile through a three-phase contact line

A. R. Herring; J. R. Henderson

J. Chem. Phys. 132, 084702 (2010) https://doi.org/10.1063/1.3327840

Abstract

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X-ray absorption and photoemission spectroscopy of zinc protoporphyrin adsorbed on rutile ${TiO}_{2} (110)$ prepared by in situ electrospray deposition

Anna Rienzo; Louise C. Mayor; Graziano Magnano; Christopher J. Satterley; Evren Ataman; Joachim Schnadt; Karina Schulte; James N. O’Shea

J. Chem. Phys. 132, 084703 (2010) https://doi.org/10.1063/1.3336747

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Polymers and Complex Systems

Charge regularization in phase separating polyelectrolyte solutions

M. Muthukumar; Jing Hua; Arindam Kundagrami

J. Chem. Phys. 132, 084901 (2010) https://doi.org/10.1063/1.3328821

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Spreading of colloid clusters in a quasi-one-dimensional channel

Xinliang Xu; Binhua Lin; Bianxiao Cui; Aaron R. Dinner; Stuart A. Rice

J. Chem. Phys. 132, 084902 (2010) https://doi.org/10.1063/1.3330414

Abstract

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Biological Molecules, Biopolymers, and Biological Systems

Empirical model of residue contact probabilities for polypeptides

Marcos R. Betancourt

J. Chem. Phys. 132, 085101 (2010) https://doi.org/10.1063/1.3328613

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Unique magnetic signatures of mismatched base pairs in DNA

Vadim Apalkov; Julia Berashevich; Tapash Chakraborty

J. Chem. Phys. 132, 085102 (2010) https://doi.org/10.1063/1.3328877

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Protein elasticity probed with two synchrotron-based techniques

Bogdan M. Leu; Ahmet Alatas; Harald Sinn; E. Ercan Alp; Ayman H. Said; Hasan Yavaş; Jiyong Zhao; J. Timothy Sage; Wolfgang Sturhahn

J. Chem. Phys. 132, 085103 (2010) https://doi.org/10.1063/1.3332585

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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

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Biological Molecules, Biopolymers, and Biological Systems

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