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Volume 145, Issue 1

7 July 2016

All Issues

ISSN 0021-9606

EISSN 1089-7690

In this Issue

COMMUNICATIONS
ARTICLES
LETTERS TO THE EDITOR
- Notes
- Errata

COMMUNICATIONS

Communication: XUV transient absorption spectroscopy of iodomethane and iodobenzene photodissociation

L. Drescher; M. C. E. Galbraith; G. Reitsma; J. Dura; N. Zhavoronkov; S. Patchkovskii; M. J. J. Vrakking; J. Mikosch

J. Chem. Phys. 145, 011101 (2016) https://doi.org/10.1063/1.4955212

Abstract

View articletitled, Communication: XUV transient absorption spectroscopy of iodomethane and iodobenzene photodissociation

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Communication: Energy transfer and reaction dynamics for DCl scattering on Au(111): An ab initio molecular dynamics study

Brian Kolb; Hua Guo

J. Chem. Phys. 145, 011102 (2016) https://doi.org/10.1063/1.4956453

Abstract

View articletitled, Communication: Energy transfer and reaction dynamics for DCl scattering on Au(111): An ab initio molecular dynamics study

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CHORUS

ARTICLES

Theoretical Methods and Algorithms

Extension of the basis set of linearized augmented plane wave (LAPW) method by using supplemented tight binding basis functions

A. V. Nikolaev; D. Lamoen; B. Partoens

J. Chem. Phys. 145, 014101 (2016) https://doi.org/10.1063/1.4954962

Abstract

View articletitled, Extension of the basis set of linearized augmented plane wave (LAPW) method by using supplemented tight binding basis functions

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Matrix product operators, matrix product states, and ab initio density matrix renormalization group algorithms

Garnet Kin-Lic Chan; Anna Keselman; Naoki Nakatani; Zhendong Li; Steven R. White

J. Chem. Phys. 145, 014102 (2016) https://doi.org/10.1063/1.4955108

Abstract

View articletitled, Matrix product operators, matrix product states, and ab initio density matrix renormalization group algorithms

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CHORUS

Speeding up local correlation methods: System-inherent domains

Daniel Kats

J. Chem. Phys. 145, 014103 (2016) https://doi.org/10.1063/1.4954963

Abstract

View articletitled, Speeding up local correlation methods: System-inherent domains

Supplementary Material

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Approach to the unfolding and folding dynamics of add A-riboswitch upon adenine dissociation using a coarse-grained elastic network model

Chunhua Li; Dashuai Lv; Lei Zhang; Feng Yang; Cunxin Wang; Jiguo Su; Yang Zhang

J. Chem. Phys. 145, 014104 (2016) https://doi.org/10.1063/1.4954992

Abstract

View articletitled, Approach to the unfolding and folding dynamics of add A-riboswitch upon adenine dissociation using a coarse-grained elastic network model

Supplementary Material

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Improved scaling of temperature-accelerated dynamics using localization

Yunsic Shim; Jacques G. Amar

J. Chem. Phys. 145, 014105 (2016) https://doi.org/10.1063/1.4954996

Abstract

View articletitled, Improved scaling of temperature-accelerated dynamics using localization

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First principles prediction of amorphous phases using evolutionary algorithms

Suhas Nahas; Anshu Gaur; Somnath Bhowmick

J. Chem. Phys. 145, 014106 (2016) https://doi.org/10.1063/1.4955105

Abstract

View articletitled, First principles prediction of amorphous phases using evolutionary algorithms

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Laplace-transformed atomic orbital-based Møller–Plesset perturbation theory for relativistic two-component Hamiltonians

Benjamin Helmich-Paris; Michal Repisky; Lucas Visscher

J. Chem. Phys. 145, 014107 (2016) https://doi.org/10.1063/1.4955106

Abstract

View articletitled, Laplace-transformed atomic orbital-based Møller–Plesset perturbation theory for relativistic two-component Hamiltonians

Supplementary Material

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Maximum efficiency of state-space models of nanoscale energy conversion devices

Mario Einax; Abraham Nitzan

J. Chem. Phys. 145, 014108 (2016) https://doi.org/10.1063/1.4955160

Abstract

View articletitled, Maximum efficiency of state-space models of nanoscale energy conversion devices

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Spin contamination-free N-electron wave functions in the excitation-based configuration interaction treatment

Diego R. Alcoba; Alicia Torre; Luis Lain; Gustavo E. Massaccesi; Ofelia B. Oña; Pablo Capuzzi

J. Chem. Phys. 145, 014109 (2016) https://doi.org/10.1063/1.4955159

Abstract

View articletitled, Spin contamination-free N-electron wave functions in the excitation-based configuration interaction treatment

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Atoms, Molecules, and Clusters

Infrared spectroscopy of molecular ions in selected rotational and spin-orbit states

U. Jacovella; J. A. Agner; H. Schmutz; J. Deiglmayr; F. Merkt

J. Chem. Phys. 145, 014301 (2016) https://doi.org/10.1063/1.4954701

Abstract

View articletitled, Infrared spectroscopy of molecular ions in selected rotational and spin-orbit states

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Long-lived coherence in pentafluorobenzene as a probe of ππ^* – πσ^* vibronic coupling

O. Hüter; M. Sala; H. Neumann; S. Zhang; H. Studzinski; D. Egorova; F. Temps

J. Chem. Phys. 145, 014302 (2016) https://doi.org/10.1063/1.4954705

Abstract

View articletitled, Long-lived coherence in pentafluorobenzene as a probe of ππ* – πσ* vibronic coupling

Supplementary Material

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Full-dimensional global potential energy surfaces describing abstraction and exchange for the H + H₂S reaction

Dandan Lu; Jun Li

J. Chem. Phys. 145, 014303 (2016) https://doi.org/10.1063/1.4954765

Abstract

View articletitled, Full-dimensional global potential energy surfaces describing abstraction and exchange for the H + H2S reaction

Supplementary Material

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Thermally and vibrationally induced conformational isomerizations, infrared spectra, and photochemistry of gallic acid in low-temperature matrices

Licínia L. G. Justino; Igor Reva; Rui Fausto

J. Chem. Phys. 145, 014304 (2016) https://doi.org/10.1063/1.4954894

Abstract

View articletitled, Thermally and vibrationally induced conformational isomerizations, infrared spectra, and photochemistry of gallic acid in low-temperature matrices

Supplementary Material

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The thermal decomposition of the benzyl radical in a heated micro-reactor. II. Pyrolysis of the tropyl radical

Grant T. Buckingham; Jessica P. Porterfield; Oleg Kostko; Tyler P. Troy; Musahid Ahmed; David J. Robichaud; Mark R. Nimlos; John W. Daily; G. Barney Ellison

J. Chem. Phys. 145, 014305 (2016) https://doi.org/10.1063/1.4954895

Abstract

View articletitled, The thermal decomposition of the benzyl radical in a heated micro-reactor. II. Pyrolysis of the tropyl radical

Supplementary Material

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CHORUS

Infrared absorption of t-HOCO⁺, H⁺(CO₂)₂, and HCO₂⁻ produced in electron bombardment of CO₂ in solid para-H₂

Prasanta Das; Masashi Tsuge; Yuan-Pern Lee

J. Chem. Phys. 145, 014306 (2016) https://doi.org/10.1063/1.4954898

Abstract

View articletitled, Infrared absorption of t-HOCO+, H+(CO2)2, and HCO2− produced in electron bombardment of CO2 in solid para-H2

Supplementary Material

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Electric-field-driven electron-transfer in mixed-valence molecules

Enrique P. Blair; Steven A. Corcelli; Craig S. Lent

J. Chem. Phys. 145, 014307 (2016) https://doi.org/10.1063/1.4955113

Abstract

View articletitled, Electric-field-driven electron-transfer in mixed-valence molecules

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CHORUS

Resolving the energy and temperature dependence of C₆H₆^∗ collisional relaxation via time-dependent bath temperature measurements

Niclas A. West; Joshua D. Winner; Rodney D. W. Bowersox; Simon W. North

J. Chem. Phys. 145, 014308 (2016) https://doi.org/10.1063/1.4954896

Abstract

View articletitled, Resolving the energy and temperature dependence of C6H6∗ collisional relaxation via time-dependent bath temperature measurements

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CHORUS

Thermal relaxation of molecular oxygen in collisions with nitrogen atoms

Daniil A. Andrienko; Iain D. Boyd

J. Chem. Phys. 145, 014309 (2016) https://doi.org/10.1063/1.4955199

Abstract

View articletitled, Thermal relaxation of molecular oxygen in collisions with nitrogen atoms

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Liquids, Glasses, and Crystals

Molecular dynamics simulation of a binary mixture near the lower critical point

Faezeh Pousaneh; Olle Edholm; Anna Maciołek

J. Chem. Phys. 145, 014501 (2016) https://doi.org/10.1063/1.4954768

Abstract

View articletitled, Molecular dynamics simulation of a binary mixture near the lower critical point

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Dynamic signature of molecular association in methanol

C. E. Bertrand; J. L. Self; J. R. D. Copley; A. Faraone

J. Chem. Phys. 145, 014502 (2016) https://doi.org/10.1063/1.4954964

Abstract

View articletitled, Dynamic signature of molecular association in methanol

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CHORUS

Accurate Monte Carlo simulations on FCC and HCP Lennard-Jones solids at very low temperatures and high reduced densities up to 1.30

Hertanto Adidharma; Sugata P. Tan

J. Chem. Phys. 145, 014503 (2016) https://doi.org/10.1063/1.4955061

Abstract

View articletitled, Accurate Monte Carlo simulations on FCC and HCP Lennard-Jones solids at very low temperatures and high reduced densities up to 1.30

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CHORUS

Dielectric constant of water in the interface

Mohammadhasan Dinpajooh; Dmitry V. Matyushov

J. Chem. Phys. 145, 014504 (2016) https://doi.org/10.1063/1.4955203

Abstract

View articletitled, Dielectric constant of water in the interface

Supplementary Material

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CHORUS

Surfaces, Interfaces, and Materials

Geometric and energetic considerations of surface fluctuations during ion transfer across the water-immiscible organic liquid interface

John J. Karnes; Ilan Benjamin

J. Chem. Phys. 145, 014701 (2016) https://doi.org/10.1063/1.4954331

Abstract

View articletitled, Geometric and energetic considerations of surface fluctuations during ion transfer across the water-immiscible organic liquid interface

Supplementary Material

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CHORUS

Computational study of effect of water finger on ion transport through water-oil interface

Nobuaki Kikkawa; Lingjian Wang; Akihiro Morita

J. Chem. Phys. 145, 014702 (2016) https://doi.org/10.1063/1.4954774

Abstract

View articletitled, Computational study of effect of water finger on ion transport through water-oil interface

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Ab initio study of vacancy formation in cubic LaMnO₃ and SmCoO₃ as cathode materials in solid oxide fuel cells

Emilia Olsson; Xavier Aparicio-Anglès; Nora H. de Leeuw

J. Chem. Phys. 145, 014703 (2016) https://doi.org/10.1063/1.4954939

Abstract

View articletitled, Ab initio study of vacancy formation in cubic LaMnO3 and SmCoO3 as cathode materials in solid oxide fuel cells

Supplementary Material

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Adlayer structure dependent ultrafast desorption dynamics in carbon monoxide adsorbed on Pd (111)

Sung-Young Hong; Pan Xu; Nina R. Camillone; Michael G. White; Nicholas Camillone, III

J. Chem. Phys. 145, 014704 (2016) https://doi.org/10.1063/1.4954408

Abstract

View articletitled, Adlayer structure dependent ultrafast desorption dynamics in carbon monoxide adsorbed on Pd (111)

Supplementary Material

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CHORUS

Polymers and Soft Matter

A semi-analytical calculation of the electrostatic pair interaction between nonuniformly charged colloidal spheres at an air-water interface

Zengju Lian

J. Chem. Phys. 145, 014901 (2016) https://doi.org/10.1063/1.4954913

Abstract

View articletitled, A semi-analytical calculation of the electrostatic pair interaction between nonuniformly charged colloidal spheres at an air-water interface

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Electrostatics of polymer translocation events in electrolyte solutions

Sahin Buyukdagli; T. Ala-Nissila

J. Chem. Phys. 145, 014902 (2016) https://doi.org/10.1063/1.4954919

Abstract

View articletitled, Electrostatics of polymer translocation events in electrolyte solutions

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Stiffness parameter of brush-like polymers with rod-like side chains

Yo Nakamura

J. Chem. Phys. 145, 014903 (2016) https://doi.org/10.1063/1.4954920

Abstract

View articletitled, Stiffness parameter of brush-like polymers with rod-like side chains

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Asymmetrical phase separation and gelation in binary mixtures of oppositely charged colloids

Yiwu Zong; Guangcui Yuan; Charles C. Han

J. Chem. Phys. 145, 014904 (2016) https://doi.org/10.1063/1.4954993

Abstract

View articletitled, Asymmetrical phase separation and gelation in binary mixtures of oppositely charged colloids

Supplementary Material

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CHORUS

Hydrodynamic interaction between particles near elastic interfaces

Abdallah Daddi-Moussa-Ider; Stephan Gekle

J. Chem. Phys. 145, 014905 (2016) https://doi.org/10.1063/1.4955099

Abstract

View articletitled, Hydrodynamic interaction between particles near elastic interfaces

Supplementary Material

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Winding angles of long lattice walks

Yosi Hammer; Yacov Kantor

J. Chem. Phys. 145, 014906 (2016) https://doi.org/10.1063/1.4955161

Abstract

View articletitled, Winding angles of long lattice walks

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Biological Molecules and Networks

Mode localization in the cooperative dynamics of protein recognition

J. Copperman; M. G. Guenza

J. Chem. Phys. 145, 015101 (2016) https://doi.org/10.1063/1.4954506

Abstract

View articletitled, Mode localization in the cooperative dynamics of protein recognition

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CHORUS

LETTERS TO THE EDITOR

Notes

Note: From reaction-diffusion systems to confined Brownian motion

S. Martens

J. Chem. Phys. 145, 016101 (2016) https://doi.org/10.1063/1.4955492

Extract

View articletitled, Note: From reaction-diffusion systems to confined Brownian motion

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Errata

Erratum: “Coupled-cluster based basis sets for valence correlation calculations” [J. Chem. Phys. 144, 104106 (2016)]

Daniel Claudino; Ricardo Gargano; Rodney J. Bartlett

J. Chem. Phys. 145, 019901 (2016) https://doi.org/10.1063/1.4954989

Extract

View articletitled, Erratum: “Coupled-cluster based basis sets for valence correlation calculations” [J. Chem. Phys. 144, 104106 (2016)]

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Erratum: “Communication: Near-locality of exchange and correlation density functionals for 1- and 2-electron systems” [J. Chem. Phys. 144, 191101 (2016)]

Jianwei Sun; John P. Perdew; Zenghui Yang; Haowei Peng

J. Chem. Phys. 145, 019902 (2016) https://doi.org/10.1063/1.4955444

Extract

View articletitled, Erratum: “Communication: Near-locality of exchange and correlation density functionals for 1- and 2-electron systems” [J. Chem. Phys. 144, 191101 (2016)]

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COMMUNICATIONS

ARTICLES

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

Notes

Errata

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