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Volume 133, Issue 10

14 September 2010

All Issues

ISSN 0021-9606

EISSN 1089-7690

In this Issue

COMMUNICATIONS
ARTICLES
LETTERS TO THE EDITOR
- Errata

COMMUNICATIONS

Communication: Are hydrodynamic models suited for describing the reorientational dynamics of ions in ionic liquids? A case study of methylimidazolium tetra(hexafluoroisopropoxy)aluminates

Mian-Mian Huang; Safak Bulut; Ingo Krossing; Hermann Weingärtner

J. Chem. Phys. 133, 101101 (2010) https://doi.org/10.1063/1.3478221

Abstract

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Communication: Simple self-correlation corrections to the Ragot–Cortona model of local correlation energy

Sébastien Ragot

J. Chem. Phys. 133, 101102 (2010) https://doi.org/10.1063/1.3477850

Abstract

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Communication: Near edge x-ray absorption fine structure spectroscopy of aqueous adenosine triphosphate at the carbon and nitrogen K-edges

Daniel N. Kelly; Craig P. Schwartz; Janel S. Uejio; Andrew M. Duffin; Alice H. England; Richard J. Saykally

J. Chem. Phys. 133, 101103 (2010) https://doi.org/10.1063/1.3478548

Abstract

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Communication: Explicit construction of functional derivatives in potential-driven density-functional theory

Alex P. Gaiduk; Viktor N. Staroverov

J. Chem. Phys. 133, 101104 (2010) https://doi.org/10.1063/1.3483464

Abstract

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Communication: Effective spectroscopic Hamiltonian for multiple minima with above barrier motion: Isomerization in ${HO}_{2}$

George L. Barnes; Michael E. Kellman

J. Chem. Phys. 133, 101105 (2010) https://doi.org/10.1063/1.3480017

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Communication: Padé spectrum decomposition of Fermi function and Bose function

Jie Hu; Rui-Xue Xu; YiJing Yan

J. Chem. Phys. 133, 101106 (2010) https://doi.org/10.1063/1.3484491

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ARTICLES

Theoretical Methods and Algorithms

Virial coefficients of model alkanes

Andrew J. Schultz; David A. Kofke

J. Chem. Phys. 133, 104101 (2010) https://doi.org/10.1063/1.3486085

Abstract

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Improving upon $CCSD ({TQ}_{f})$ for potential energy surfaces: $Λ CCSD ({TQ}_{f})$ models

Monika Musial; Rodney J. Bartlett

J. Chem. Phys. 133, 104102 (2010) https://doi.org/10.1063/1.3475569

Abstract

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Rung 3.5 density functionals

Benjamin G. Janesko

J. Chem. Phys. 133, 104103 (2010) https://doi.org/10.1063/1.3475563

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Energy variational analysis of ions in water and channels: Field theory for primitive models of complex ionic fluids

Bob Eisenberg; YunKyong Hyon; Chun Liu

J. Chem. Phys. 133, 104104 (2010) https://doi.org/10.1063/1.3476262

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Basis set dependence of the doubly hybrid XYG3 functional

Igor Ying Zhang; Yi Luo; Xin Xu

J. Chem. Phys. 133, 104105 (2010) https://doi.org/10.1063/1.3488649

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Musings on thermostats

Denis J. Evans; Debra J. Searles; Stephen R. Williams

J. Chem. Phys. 133, 104106 (2010) https://doi.org/10.1063/1.3486092

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Efficient evaluation of triple excitations in symmetry-adapted perturbation theory via second-order Møller–Plesset perturbation theory natural orbitals

Edward G. Hohenstein; C. David Sherrill

J. Chem. Phys. 133, 104107 (2010) https://doi.org/10.1063/1.3479400

Abstract

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New closed Newton–Cotes type formulae as multilayer symplectic integrators

T. E. Simos

J. Chem. Phys. 133, 104108 (2010) https://doi.org/10.1063/1.3488640

Abstract

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

Magic and hot giant fullerenes formed inside ion irradiated weakly bound $C_{60}$ clusters

H. Zettergren; H. A. B. Johansson; H. T. Schmidt; J. Jensen; P. Hvelplund; S. Tomita; Y. Wang; F. Martín; M. Alcamí; B. Manil; L. Maunoury; B. A. Huber; H. Cederquist

J. Chem. Phys. 133, 104301 (2010) https://doi.org/10.1063/1.3479584

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A new ab initio potential energy surface and microwave and infrared spectra for the $Ne - {CO}_{2}$ complex

Rong Chen; Erqiang Jiao; Hua Zhu; Daiqian Xie

J. Chem. Phys. 133, 104302 (2010) https://doi.org/10.1063/1.3454684

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Mechanism for the abiotic synthesis of uracil via UV-induced oxidation of pyrimidine in pure $H_{2} O$ ices under astrophysical conditions

Partha P. Bera; Michel Nuevo; Stefanie N. Milam; Scott A. Sandford; Timothy J. Lee

J. Chem. Phys. 133, 104303 (2010) https://doi.org/10.1063/1.3478524

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Theoretical predictions of trends in spectroscopic properties of gold containing dimers of the 6p and 7p elements and their adsorption on gold

V. Pershina; A. Borschevsky; J. Anton; T. Jacob

J. Chem. Phys. 133, 104304 (2010) https://doi.org/10.1063/1.3476470

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An “adiabatic-hindered-rotor” treatment allows para- $H_{2}$ to be treated as if it were spherical

Hui Li; Pierre-Nicholas Roy; Robert J. Le Roy

J. Chem. Phys. 133, 104305 (2010) https://doi.org/10.1063/1.3476465

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Long-range dispersion coefficients for Li, ${Li}^{+}$ ⁠, and ${Be}^{+}$ interacting with the rare gases

Li-Yan Tang; Jun-Yi Zhang; Zong-Chao Yan; Ting-Yun Shi; J. Mitroy

J. Chem. Phys. 133, 104306 (2010) https://doi.org/10.1063/1.3478984

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

Melting and freezing lines for a mixture of charged colloidal spheres with spindle-type phase diagram

Nina J. Lorenz; Thomas Palberg

J. Chem. Phys. 133, 104501 (2010) https://doi.org/10.1063/1.3487523

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Pair-correlation properties and momentum distribution of finite number of interacting trapped bosons in three dimensions

Anindya Biswas; Barnali Chakrabarti; Tapan Kumar Das

J. Chem. Phys. 133, 104502 (2010) https://doi.org/10.1063/1.3488650

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Two hard spheres in a pore: Exact statistical mechanics for different shaped cavities

Ignacio Urrutia

J. Chem. Phys. 133, 104503 (2010) https://doi.org/10.1063/1.3469773

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Role of OH radicals in the formation of oxygen molecules following vacuum ultraviolet photodissociation of amorphous solid water

Tetsuya Hama; Masaaki Yokoyama; Akihiro Yabushita; Masahiro Kawasaki

J. Chem. Phys. 133, 104504 (2010) https://doi.org/10.1063/1.3474999

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Demixing of a binary symmetric mixture studied with transition path sampling

Elisabeth Schöll-Paschinger; Christoph Dellago

J. Chem. Phys. 133, 104505 (2010) https://doi.org/10.1063/1.3486173

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Excess entropy scaling of dynamic quantities for fluids of dumbbell-shaped particles

Ravi Chopra; Thomas M. Truskett; Jeffrey R. Errington

J. Chem. Phys. 133, 104506 (2010) https://doi.org/10.1063/1.3477767

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Gas temperature dependent sticking of hydrogen on cold amorphous water ice surfaces of interstellar interest

E. Matar; H. Bergeron; F. Dulieu; H. Chaabouni; M. Accolla; J. L. Lemaire

J. Chem. Phys. 133, 104507 (2010) https://doi.org/10.1063/1.3484867

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The vibrational behavior of silica clusters at the glass transition: Ab initio calculations and thermodynamic implications

G. Ottonello; M. Vetuschi Zuccolini; D. Belmonte

J. Chem. Phys. 133, 104508 (2010) https://doi.org/10.1063/1.3483195

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Surfaces, Interfaces, and Materials

Counting metastable states within the adsorption/desorption hysteresis loop: A molecular simulation study of confinement in heterogeneous pores

Joël Puibasset

J. Chem. Phys. 133, 104701 (2010) https://doi.org/10.1063/1.3483790

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Comparison of bond scission sequence of methanol on tungsten monocarbide and Pt-modified tungsten monocarbide

Alan Lee Stottlemyer; Ping Liu; Jingguang G. Chen

J. Chem. Phys. 133, 104702 (2010) https://doi.org/10.1063/1.3488056

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Preconditioning immobilized imidazole arrays for optimal proton-transfer feasibility

W. L. Cavalcanti; D. F. Portaluppi; J.-O. Joswig

J. Chem. Phys. 133, 104703 (2010) https://doi.org/10.1063/1.3489002

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Electron-electron scattering in a double quantum dot: Effective mass approach

S. Yu. Kruchinin; A. V. Fedorov; A. V. Baranov; T. S. Perova; K. Berwick

J. Chem. Phys. 133, 104704 (2010) https://doi.org/10.1063/1.3477766

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Helium atom diffraction measurements of the surface structure and vibrational dynamics of ${CH}_{3} - Si (111)$ and ${CD}_{3} - Si (111)$ surfaces

James S. Becker; Ryan D. Brown; Erik Johansson; Nathan S. Lewis; S. J. Sibener

J. Chem. Phys. 133, 104705 (2010) https://doi.org/10.1063/1.3483465

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Laser-induced scanning tunneling microscopy: Linear excitation of the junction plasmon

Joonhee Lee; Shawn M. Perdue; Desiré Whitmore; V. Ara Apkarian

J. Chem. Phys. 133, 104706 (2010) https://doi.org/10.1063/1.3490398

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Polymers and Complex Systems

Pearl-necklace structures of molecular brushes with rigid backbone under poor solvent conditions: A simulation study

P. E. Theodorakis; W. Paul; K. Binder

J. Chem. Phys. 133, 104901 (2010) https://doi.org/10.1063/1.3477981

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Dynamic free energies, cage escape trajectories, and glassy relaxation in dense fluids of uniaxial hard particles

Rui Zhang; Kenneth S. Schweizer

J. Chem. Phys. 133, 104902 (2010) https://doi.org/10.1063/1.3483601

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Probability distribution of the radius of gyration of freely jointed chains

Jinzhi Lei

J. Chem. Phys. 133, 104903 (2010) https://doi.org/10.1063/1.3479040

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Diffusion anomaly and dynamic transitions in the Bell–Lavis water model

Marcia M. Szortyka; Carlos E. Fiore; Vera B. Henriques; Marcia C. Barbosa

J. Chem. Phys. 133, 104904 (2010) https://doi.org/10.1063/1.3479001

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Biological Molecules, Biopolymers, and Biological Systems

Only signaling modules that discriminate sharply between stimulatory and nonstimulatory inputs require basal signaling for fast cellular responses

Mykyta Artomov; Mehran Kardar; Arup K. Chakraborty

J. Chem. Phys. 133, 105101 (2010) https://doi.org/10.1063/1.3482813

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Probability distributions of molecular observables computed from Markov models. II. Uncertainties in observables and their time-evolution

John D. Chodera; Frank Noé

J. Chem. Phys. 133, 105102 (2010) https://doi.org/10.1063/1.3463406

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Kinetics and mechanism of the unfolding native-to-loop transition of Trp-cage in explicit solvent via optimized forward flux sampling simulations

Camilo Velez-Vega; Ernesto E. Borrero; Fernando A. Escobedo

J. Chem. Phys. 133, 105103 (2010) https://doi.org/10.1063/1.3474803

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LETTERS TO THE EDITOR

Errata

Publisher’s Note: “Magnetostructural relations from a combined ab initio and ligand field analysis for the nonintuitive zero-field splitting in Mn(III) complexes” [J. Chem. Phys. 133, 084307 (2010)]

Rémi Maurice; Coen de Graaf; Nathalie Guihéry

J. Chem. Phys. 133, 109901 (2010) https://doi.org/10.1063/1.3491735

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Erratum: “Spin-orbit relaxation of $Cl ({{}^{2}P}_{1 / 2})$ and $F ({{}^{2}P}_{1 / 2})$ in a gas of $H_{2}$ ” [J. Chem. Phys. 126, 184303 (2007)]

Erik Abrahamsson; Gerrit C. Groenenboom; Roman V. Krems

J. Chem. Phys. 133, 109902 (2010) https://doi.org/10.1063/1.3478995

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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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