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Volume 141, Issue 9

7 September 2014

All Issues

ISSN 0021-9606

EISSN 1089-7690

In this Issue

PERSPECTIVES
COMMUNICATIONS
ARTICLES
LETTERS TO THE EDITOR
- Errata

PERSPECTIVES

Perspective: Markov models for long-timescale biomolecular dynamics

C. R. Schwantes; R. T. McGibbon; V. S. Pande

J. Chem. Phys. 141, 090901 (2014) https://doi.org/10.1063/1.4895044

Abstract

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CHORUS

COMMUNICATIONS

Communication: A novel method for generating molecular mixtures at extreme conditions: The case of hydrogen and oxygen

Michael Pravica; Daniel Sneed; Melanie White; Yonggang Wang

J. Chem. Phys. 141, 091101 (2014) https://doi.org/10.1063/1.4894402

Abstract

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CHORUS

Communication: Molecular simulation study of kaolinite intercalation with realistic layer size

Zoltán Ható; Gábor Rutkai; Jadran Vrabec; Tamás Kristóf

J. Chem. Phys. 141, 091102 (2014) https://doi.org/10.1063/1.4894756

Abstract

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Communication: Phase diagram of C₃₆ by atomistic molecular dynamics and thermodynamic integration through coexistence regions

M. C. Abramo; C. Caccamo; D. Costa; G. Munaò

J. Chem. Phys. 141, 091103 (2014) https://doi.org/10.1063/1.4894809

Abstract

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ARTICLES

Theoretical Methods and Algorithms

Analytic representations of bath correlation functions for ohmic and superohmic spectral densities using simple poles

Gerhard Ritschel; Alexander Eisfeld

J. Chem. Phys. 141, 094101 (2014) https://doi.org/10.1063/1.4893931

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Coupled-cluster representation of Green function employing modified spectral resolutions of similarity transformed Hamiltonians

K. Kowalski; K. Bhaskaran-Nair; W. A. Shelton

J. Chem. Phys. 141, 094102 (2014) https://doi.org/10.1063/1.4893527

Abstract

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Deriving the Hirshfeld partitioning using distance metrics

Farnaz Heidar-Zadeh; Paul W. Ayers; Patrick Bultinck

J. Chem. Phys. 141, 094103 (2014) https://doi.org/10.1063/1.4894228

Abstract

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Charge-constrained auxiliary-density-matrix methods for the Hartree–Fock exchange contribution

Patrick Merlot; Róbert Izsák; Alex Borgoo; Thomas Kjærgaard; Trygve Helgaker; Simen Reine

J. Chem. Phys. 141, 094104 (2014) https://doi.org/10.1063/1.4894267

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Extended temperature-accelerated dynamics: Enabling long-time full-scale modeling of large rare-event systems

Vladimir Bochenkov; Nikolay Suetin; Sadasivan Shankar

J. Chem. Phys. 141, 094105 (2014) https://doi.org/10.1063/1.4894391

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Correlation consistent basis sets for explicitly correlated wavefunctions: Pseudopotential-based basis sets for the post-d main group elements Ga–Rn

J. Grant Hill; Kirk A. Peterson

J. Chem. Phys. 141, 094106 (2014) https://doi.org/10.1063/1.4893989

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CHORUS

Intermolecular symmetry-adapted perturbation theory study of large organic complexes

Andreas Heßelmann; Tatiana Korona

J. Chem. Phys. 141, 094107 (2014) https://doi.org/10.1063/1.4893990

Abstract

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Molecular forces, geometries, and frequencies by systematic molecular fragmentation including embedded charges

Michael A. Collins

J. Chem. Phys. 141, 094108 (2014) https://doi.org/10.1063/1.4894185

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Atoms, Molecules, and Clusters

Vibrationally specific photoionization cross sections of acrolein leading to the $\tilde{X} {}^{2}A^{'}$ ionic state

Jesús A. López-Domínguez; Robert R. Lucchese; K. D. Fulfer; David Hardy; E. D. Poliakoff; A. A. Aguilar

J. Chem. Phys. 141, 094301 (2014) https://doi.org/10.1063/1.4893702

Abstract

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A study on independently using static and dynamic light scattering methods to determine the coagulation rate

Hongwei Zhou; Shenghua Xu; Li Mi; Zhiwei Sun; Yanming Qin

J. Chem. Phys. 141, 094302 (2014) https://doi.org/10.1063/1.4893876

Abstract

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Critical interpretation of CH– and OH– stretching regions for infrared spectra of methanol clusters (CH₃OH)_n (n = 2–5) using self-consistent-charge density functional tight-binding molecular dynamics simulations

Yoshifumi Nishimura; Yuan-Pern Lee; Stephan Irle; Henryk A. Witek

J. Chem. Phys. 141, 094303 (2014) https://doi.org/10.1063/1.4893952

Abstract

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Aqueous microsolvation of CdCl₂: Density functional theory and Born-Oppenheimer molecular dynamics studies

A. Ramírez-Solís; L. Maron

J. Chem. Phys. 141, 094304 (2014) https://doi.org/10.1063/1.4894286

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Theoretical estimates of the anapole magnetizabilities of C₄H₄X₂ cyclic molecules for X=O, S, Se, and Te

G. I. Pagola; M. B. Ferraro; P. F. Provasi; S. Pelloni; P. Lazzeretti

J. Chem. Phys. 141, 094305 (2014) https://doi.org/10.1063/1.4893991

Abstract

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HM⁺ and HM⁺‑He (M = Group 2 metal): Chemical or physical interactions?

Joe P. Harris; Hannah Dodson; W. H. Breckenridge; Timothy G. Wright

J. Chem. Phys. 141, 094306 (2014) https://doi.org/10.1063/1.4894227

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Quasiclassical trajectory study of the effect of antisymmetric stretch mode excitation on the O(³P) + CH₄(ν₃ = 1) → OH + CH₃ reaction on an analytical potential energy surface. Comparison with experiment

M. Monge-Palacios; E. González-Lavado; J. Espinosa-Garcia

J. Chem. Phys. 141, 094307 (2014) https://doi.org/10.1063/1.4893988

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Electronic structure and rovibrational properties of ZnOH in the ${\tilde{X}}^{2} A^{'}$ electronic state: A computational molecular spectroscopy study

Tsuneo Hirano; Mounir Ben Dahman Andaloussi; Umpei Nagashima; Per Jensen

J. Chem. Phys. 141, 094308 (2014) https://doi.org/10.1063/1.4892895

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Real space pseudopotential calculations for size trends in Ga- and Al-doped zinc oxide nanocrystals with wurtzite and zincblende structures

N. Scott Bobbitt; Na Sai; Noa Marom; Minjung Kim; James R. Chelikowsky

J. Chem. Phys. 141, 094309 (2014) https://doi.org/10.1063/1.4893478

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Liquids, Glasses, and Crystals

Packing frustration in dense confined fluids

Kim Nygård; Sten Sarman; Roland Kjellander

J. Chem. Phys. 141, 094501 (2014) https://doi.org/10.1063/1.4894137

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Enthalpy and high temperature relaxation kinetics of stable vapor-deposited glasses of toluene

Deepanjan Bhattacharya; Vlad Sadtchenko

J. Chem. Phys. 141, 094502 (2014) https://doi.org/10.1063/1.4893716

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CHORUS

Raman spectra from ab initio molecular dynamics and its application to liquid S-methyloxirane

Sandra Luber; Marcella Iannuzzi; Jürg Hutter

J. Chem. Phys. 141, 094503 (2014) https://doi.org/10.1063/1.4894425

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The hydrogen diffusion in liquid aluminum alloys from ab initio molecular dynamics

N. Jakse; A. Pasturel

J. Chem. Phys. 141, 094504 (2014) https://doi.org/10.1063/1.4894225

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Experimentally proven liquid-liquid critical point of dilute glycerol-water solution at 150 K

Yoshiharu Suzuki; Osamu Mishima

J. Chem. Phys. 141, 094505 (2014) https://doi.org/10.1063/1.4894416

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Surfaces, Interfaces, and Materials

Predicted roles of defects on band offsets and energetics at CIGS (Cu(In,Ga)Se₂/CdS) solar cell interfaces and implications for improving performance

Hai Xiao (肖海); William A. Goddard, III

J. Chem. Phys. 141, 094701 (2014) https://doi.org/10.1063/1.4893985

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Geometrical effects on the electron residence time in semiconductor nano-particles

Hakimeh Koochi; Fatemeh Ebrahimi

J. Chem. Phys. 141, 094702 (2014) https://doi.org/10.1063/1.4894136

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Electrostatic correlations near charged planar surfaces

Mingge Deng; George Em Karniadakis

J. Chem. Phys. 141, 094703 (2014) https://doi.org/10.1063/1.4894053

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CHORUS

A six-dimensional potential energy surface for Ru(0001)(2×2):CO

Gernot Füchsel; Jean Christophe Tremblay; Peter Saalfrank

J. Chem. Phys. 141, 094704 (2014) https://doi.org/10.1063/1.4894083

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The work functions of Au/Mg decorated Au(100), Mg(001), and AuMg alloy surfaces: A theoretical study

Matúš Dubecký; František Dubecký

J. Chem. Phys. 141, 094705 (2014) https://doi.org/10.1063/1.4894084

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Epitaxial growth and electronic properties of well ordered phthalocyanine heterojunctions MnPc/F₁₆CoPc

Susi Lindner; Benjamin Mahns; Uwe Treske; Oleg Vilkov; Francisc Haidu; Michael Fronk; Dietrich R. T. Zahn; Martin Knupfer

J. Chem. Phys. 141, 094706 (2014) https://doi.org/10.1063/1.4894757

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Influence of strain and metal thickness on metal-MoS₂ contacts

Wissam A. Saidi

J. Chem. Phys. 141, 094707 (2014) https://doi.org/10.1063/1.4893875

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Adapting SAFT-γ perturbation theory to site-based molecular dynamics simulation. III. Molecules with partial charges at bulk phases, confined geometries and interfaces

Ahmadreza F. Ghobadi; J. Richard Elliott

J. Chem. Phys. 141, 094708 (2014) https://doi.org/10.1063/1.4893966

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Polymers and Soft Matter

Controlling water flow inside carbon nanotube with lipid membranes

Jia-Wei Feng; Hong-Ming Ding; Yu-Qiang Ma

J. Chem. Phys. 141, 094901 (2014) https://doi.org/10.1063/1.4893964

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Non-Markovian effects in the first-passage dynamics of obstructed tracer particle diffusion in one-dimensional systems

Robin Forsling; Lloyd P. Sanders; Tobias Ambjörnsson; Ludvig Lizana

J. Chem. Phys. 141, 094902 (2014) https://doi.org/10.1063/1.4894117

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Demixing cascades in cluster crystals

Nigel B. Wilding; Peter Sollich

J. Chem. Phys. 141, 094903 (2014) https://doi.org/10.1063/1.4894374

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Unravelling nanoconfined films of ionic liquids

Alpha A. Lee; Dominic Vella; Susan Perkin; Alain Goriely

J. Chem. Phys. 141, 094904 (2014) https://doi.org/10.1063/1.4893714

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A phenomenological molecular model for yielding and brittle-ductile transition of polymer glasses

Shi-Qing Wang; Shiwang Cheng; Panpan Lin; Xiaoxiao Li

J. Chem. Phys. 141, 094905 (2014) https://doi.org/10.1063/1.4893765

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CHORUS

Ring polymers in crowded environment: Conformational properties

K. Haydukivska; V. Blavatska

J. Chem. Phys. 141, 094906 (2014) https://doi.org/10.1063/1.4894278

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Nonlinear dielectric effect in supercritical diethyl ether

Aleksandra Drozd-Rzoska; Sylwester J. Rzoska; Julio Cesar Martinez-Garcia

J. Chem. Phys. 141, 094907 (2014) https://doi.org/10.1063/1.4893979

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Biological Molecules and Networks

Derivation of a Markov state model of the dynamics of a protein-like chain immersed in an implicit solvent

Jeremy Schofield; Hanif Bayat

J. Chem. Phys. 141, 095101 (2014) https://doi.org/10.1063/1.4894436

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LETTERS TO THE EDITOR

Errata

Erratum: “Exact dynamic properties of molecular motors” [J. Chem. Phys. 137, 084102 (2012)]

N. J. Boon; R. B. Hoyle

J. Chem. Phys. 141, 099901 (2014) https://doi.org/10.1063/1.4894754

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Publisher's Note: “A new perturbation theory for electrolyte solutions” [J. Chem. Phys. 141, 054103 (2014)]

F. Drunsel; W. Zmpitas; J. Gross

J. Chem. Phys. 141, 099902 (2014) https://doi.org/10.1063/1.4894852

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PERSPECTIVES

COMMUNICATIONS

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Theoretical Methods and Algorithms

Atoms, Molecules, and Clusters

Liquids, Glasses, and Crystals

Surfaces, Interfaces, and Materials

Polymers and Soft Matter

Biological Molecules and Networks

LETTERS TO THE EDITOR

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