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Volume 136, Issue 19

21 May 2012

All Issues

ISSN 0021-9606

EISSN 1089-7690

In this Issue

COMMUNICATIONS
ARTICLES
LETTERS TO THE EDITOR
- Comments
- Errata

COMMUNICATIONS

Communication: A minimal model for the diffusion-relaxation backbone dynamics of proteins

Gerald R. Kneller; Konrad Hinsen; Paolo Calligari

J. Chem. Phys. 136, 191101 (2012) https://doi.org/10.1063/1.4718380

Abstract

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ARTICLES

Theoretical Methods and Algorithms

Replica exchange with nonequilibrium switches: Enhancing equilibrium sampling by increasing replica overlap

Andrew J. Ballard; Christopher Jarzynski

J. Chem. Phys. 136, 194101 (2012) https://doi.org/10.1063/1.4712028

Abstract

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A new multiscale modeling method for simulating the loss processes in polymer solar cell nanodevices

Anton Pershin; Sergii Donets; Stephan A. Baeurle

J. Chem. Phys. 136, 194102 (2012) https://doi.org/10.1063/1.4712622

Abstract

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Equation of state of charged colloidal suspensions and its dependence on the thermodynamic route

Thiago E. Colla; Alexandre P. dos Santos; Yan Levin

J. Chem. Phys. 136, 194103 (2012) https://doi.org/10.1063/1.4718367

Abstract

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Spin densities from subsystem density-functional theory: Assessment and application to a photosynthetic reaction center complex model

Alisa Solovyeva; Michele Pavanello; Johannes Neugebauer

J. Chem. Phys. 136, 194104 (2012) https://doi.org/10.1063/1.4709771

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Hybrid coupled cluster methods: Combining active space coupled cluster methods with coupled cluster singles, doubles, and perturbative triples

Zhuangfei Kou; Jun Shen; Enhua Xu; Shuhua Li

J. Chem. Phys. 136, 194105 (2012) https://doi.org/10.1063/1.4716185

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Trapping photon-dressed Dirac electrons in a quantum dot studied by coherent two dimensional photon echo spectroscopy

O. Roslyak; Godfrey Gumbs; S. Mukamel

J. Chem. Phys. 136, 194106 (2012) https://doi.org/10.1063/1.4707182

Abstract

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Ionization energy of atoms obtained from GW self-energy or from random phase approximation total energies

Fabien Bruneval

J. Chem. Phys. 136, 194107 (2012) https://doi.org/10.1063/1.4718428

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Potential flux landscapes determine the global stability of a Lorenz chaotic attractor under intrinsic fluctuations

Chunhe Li; Erkang Wang; Jin Wang

J. Chem. Phys. 136, 194108 (2012) https://doi.org/10.1063/1.4716466

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Ab initio quantum dynamics using coupled-cluster

Simen Kvaal

J. Chem. Phys. 136, 194109 (2012) https://doi.org/10.1063/1.4718427

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Generalized Gibbs state with modified Redfield solution: Exact agreement up to second order

Juzar Thingna; Jian-Sheng Wang; Peter Hänggi

J. Chem. Phys. 136, 194110 (2012) https://doi.org/10.1063/1.4718706

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Construction of high-dimensional neural network potentials using environment-dependent atom pairs

K. V. Jovan Jose; Nongnuch Artrith; Jörg Behler

J. Chem. Phys. 136, 194111 (2012) https://doi.org/10.1063/1.4712397

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The three-electron harmonium atom: The lowest-energy doublet and quadruplet states

Jerzy Cioslowski; Krzysztof Strasburger; Eduard Matito

J. Chem. Phys. 136, 194112 (2012) https://doi.org/10.1063/1.4717461

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The multiscale coarse-graining method. VIII. Multiresolution hierarchical basis functions and basis function selection in the construction of coarse-grained force fields

Avisek Das; Hans C. Andersen

J. Chem. Phys. 136, 194113 (2012) https://doi.org/10.1063/1.4705384

Abstract

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The multiscale coarse-graining method. IX. A general method for construction of three body coarse-grained force fields

Avisek Das; Hans C. Andersen

J. Chem. Phys. 136, 194114 (2012) https://doi.org/10.1063/1.4705417

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The multiscale coarse-graining method. X. Improved algorithms for constructing coarse-grained potentials for molecular systems

Avisek Das; Lanyuan Lu; Hans C. Andersen; Gregory A. Voth

J. Chem. Phys. 136, 194115 (2012) https://doi.org/10.1063/1.4705420

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

Full-dimensional quantum dynamics study of exchange processes for the D + H₂O and D + HOD reactions

Bina Fu; Dong H. Zhang

J. Chem. Phys. 136, 194301 (2012) https://doi.org/10.1063/1.4718386

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A molecular H₂ potential for heterogeneous simulations including polarization and many-body van der Waals interactions

Keith McLaughlin; Christian R. Cioce; Jonathan L. Belof; Brian Space

J. Chem. Phys. 136, 194302 (2012) https://doi.org/10.1063/1.4717705

Abstract

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Multielectron effects in high harmonic generation in N₂ and benzene: Simulation using a non-adiabatic quantum molecular dynamics approach for laser-molecule interactions

Daniel Dundas

J. Chem. Phys. 136, 194303 (2012) https://doi.org/10.1063/1.4718590

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Photoelectron spectroscopy and theoretical studies of UF₅⁻ and UF₆⁻

Phuong Diem Dau; Jing Su; Hong-Tao Liu; Dao-Ling Huang; Fan Wei; Jun Li; Lai-Sheng Wang

J. Chem. Phys. 136, 194304 (2012) https://doi.org/10.1063/1.4716182

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Evolution of superhalogen properties in PtCl_n clusters

Jorly Joseph; Kalpataru Pradhan; Purusottam Jena; Haopeng Wang; Xinxing Zhang; Yeon Jae Ko; Kit H. Bowen, Jr.

J. Chem. Phys. 136, 194305 (2012) https://doi.org/10.1063/1.4719089

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Rovibrational dynamics of the strontium molecule in the |${\rm A}\sideset{^1}{_{u}^{+}}{\Sigma}$| $A {}^{1}Σ_{u}^{+}$ ⁠, c³Π_u, and |${\rm a}\sideset{^3}{_{u}^{+}}{\Sigma}$| $a {}^{3}Σ_{u}^{+}$ manifold from state-of-the-art ab initio calculations

Wojciech Skomorowski; Filip Pawłowski; Christiane P. Koch; Robert Moszynski

J. Chem. Phys. 136, 194306 (2012) https://doi.org/10.1063/1.4713939

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The electronic spectrum of Si₃ I: Triplet D_3h system

N. J. Reilly; D. L. Kokkin; X. Zhuang; V. Gupta; R. Nagarajan; R. C. Fortenberry; J. P. Maier; T. C. Steimle; J. F. Stanton; M. C. McCarthy

J. Chem. Phys. 136, 194307 (2012) https://doi.org/10.1063/1.4704672

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Laser-induced enhancement of tunneling in NHD₂

Matthieu Sala; Stéphane Guérin; Fabien Gatti; Roberto Marquardt; Hans-Dieter Meyer

J. Chem. Phys. 136, 194308 (2012) https://doi.org/10.1063/1.4718591

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

Resonant inelastic x-ray scattering of CeB₆ at the Ce L₁- and L₃-edges

Lijia Liu; Tsun-Kong Sham; Hisashi Hayashi; Noriko Kanai; Yuki Takehara; Naomi Kawamura; Masaichiro Mizumaki; Robert A. Gordon

J. Chem. Phys. 136, 194501 (2012) https://doi.org/10.1063/1.4716180

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Theory and simulation of anisotropic pair correlations in ferrofluids in magnetic fields

Ekaterina A. Elfimova; Alexey O. Ivanov; Philip J. Camp

J. Chem. Phys. 136, 194502 (2012) https://doi.org/10.1063/1.4717718

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Excess protons in water-acetone mixtures

Rocío Semino; Daniel Laria

J. Chem. Phys. 136, 194503 (2012) https://doi.org/10.1063/1.4717712

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Influence of anion on the quadratic nonlinearity and depolarization ratios of scattered second harmonic light from cation-π complexes

Ravindra Pandey; S. Mukhopadhyay; S. Ramasesha; Puspendu K. Das; Joseph Zyss

J. Chem. Phys. 136, 194504 (2012) https://doi.org/10.1063/1.4716020

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Molecular dynamics of excited state intramolecular proton transfer: 3-hydroxyflavone in solution

Michael A. Bellucci; David F. Coker

J. Chem. Phys. 136, 194505 (2012) https://doi.org/10.1063/1.4707736

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Molecular dynamics simulation studies of the influence of imidazolium structure on the properties of imidazolium/azide ionic liquids

Justin B. Hooper; Oleg N. Starovoytov; Oleg Borodin; Dmitry Bedrov; Grant D. Smith

J. Chem. Phys. 136, 194506 (2012) https://doi.org/10.1063/1.4718800

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Surfaces, Interfaces, and Materials

Relaxation and jump dynamics of water at the mica interface

Ateeque Malani; K. G. Ayappa

J. Chem. Phys. 136, 194701 (2012) https://doi.org/10.1063/1.4717710

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Molecular modification of coumarin dyes for more efficient dye sensitized solar cells

Rocío Sánchez-de-Armas; Miguel A. San-Miguel; Jaime Oviedo; Javier Fdez. Sanz

J. Chem. Phys. 136, 194702 (2012) https://doi.org/10.1063/1.4711049

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Defect topologies in a nematic liquid crystal near a patchy colloid

Michael Melle; Sergej Schlotthauer; Marco G. Mazza; Sabine H. L. Klapp; Martin Schoen

J. Chem. Phys. 136, 194703 (2012) https://doi.org/10.1063/1.4717619

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A surface enhanced Raman spectroscopy study of aminothiophenol and aminothiophenol-C₆₀ self-assembled monolayers: Evolution of Raman modes with experimental parameters

G. Delafosse; A. Merlen; S. Clair; L. Patrone

J. Chem. Phys. 136, 194704 (2012) https://doi.org/10.1063/1.4717720

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Ab initio-based double many-body expansion potential energy surface for the first excited triplet state of the ammonia molecule

Y. Q. Li; Y. Z. Song; P. Song; Y. Z. Li; Y. Ding; M. T. Sun; F. C. Ma

J. Chem. Phys. 136, 194705 (2012) https://doi.org/10.1063/1.4718705

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Anisotropic flow in striped superhydrophobic channels

Jiajia Zhou; Aleksey V. Belyaev; Friederike Schmid; Olga I. Vinogradova

J. Chem. Phys. 136, 194706 (2012) https://doi.org/10.1063/1.4718834

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Effects of the covalent linker groups on the spin transport properties of single nickelocene molecules attached to single-walled carbon nanotubes

Peng Wei; Lili Sun; Enrico Benassi; Ziyong Shen; Stefano Sanvito; Shimin Hou

J. Chem. Phys. 136, 194707 (2012) https://doi.org/10.1063/1.4721628

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Polymers and Complex Systems

Semiflexible polymers grafted to a solid planar substrate: Changing the structure from polymer brush to “polymer bristle”

A. Milchev; Kurt Binder

J. Chem. Phys. 136, 194901 (2012) https://doi.org/10.1063/1.4712138

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Lattice cluster theory of associating telechelic polymers. III. Order parameter and average degree of self-assembly, transition temperature, and specific heat

Jacek Dudowicz; Karl F. Freed; Jack F. Douglas

J. Chem. Phys. 136, 194902 (2012) https://doi.org/10.1063/1.4714562

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Lattice cluster theory of associating polymers. IV. Phase behavior of telechelic polymer solutions

Jacek Dudowicz; Karl F. Freed; Jack F. Douglas

J. Chem. Phys. 136, 194903 (2012) https://doi.org/10.1063/1.4714563

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Biological Molecules, Biopolymers, and Biological Systems

Elastic network normal modes provide a basis for protein structure refinement

Pawel Gniewek; Andrzej Kolinski; Robert L. Jernigan; Andrzej Kloczkowski

J. Chem. Phys. 136, 195101 (2012) https://doi.org/10.1063/1.4710986

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LETTERS TO THE EDITOR

Comments

Comment on “Revised electron affinity of SF₆ from kinetic data” [J. Chem. Phys. 136, 121102 (2012)]

Amir Karton; Jan M. L. Martin

J. Chem. Phys. 136, 197101 (2012) https://doi.org/10.1063/1.4719180

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Errata

Retraction: “Low energy collisions of CN(X²Σ⁺) with He in magnetic fields” [J. Chem. Phys. 136, 054302 (2012)]

Eryin Feng; Xi Shao; Chunhua Yu; Chunyan Sun; Wuying Huang

J. Chem. Phys. 136, 199901 (2012) https://doi.org/10.1063/1.4719554

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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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