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Volume 139, Issue 13

7 October 2013

All Issues

ISSN 0021-9606

EISSN 1089-7690

In this Issue

ARTICLES
LETTERS TO THE EDITOR
- Comments
- Errata

ARTICLES

Theoretical Methods and Algorithms

Natural triple excitations in local coupled cluster calculations with pair natural orbitals

In Special Collection: JCP 90 for 90 Anniversary Collection

Christoph Riplinger; Barbara Sandhoefer; Andreas Hansen; Frank Neese

J. Chem. Phys. 139, 134101 (2013) https://doi.org/10.1063/1.4821834

Abstract

View articletitled, Natural triple excitations in local coupled cluster calculations with pair natural orbitals

Supplementary Material

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On the large interelectronic distance behavior of the correlation factor for explicitly correlated wave functions

Michał Lesiuk; Bogumił Jeziorski; Robert Moszynski

J. Chem. Phys. 139, 134102 (2013) https://doi.org/10.1063/1.4822045

Abstract

View articletitled, On the large interelectronic distance behavior of the correlation factor for explicitly correlated wave functions

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The multi-layer multi-configuration time-dependent Hartree method for bosons: Theory, implementation, and applications

Lushuai Cao; Sven Krönke; Oriol Vendrell; Peter Schmelcher

J. Chem. Phys. 139, 134103 (2013) https://doi.org/10.1063/1.4821350

Abstract

View articletitled, The multi-layer multi-configuration time-dependent Hartree method for bosons: Theory, implementation, and applications

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Time-resolved photoelectron imaging spectra from non-adiabatic molecular dynamics simulations

Alexander Humeniuk; Matthias Wohlgemuth; Toshinori Suzuki; Roland Mitrić

J. Chem. Phys. 139, 134104 (2013) https://doi.org/10.1063/1.4820238

Abstract

View articletitled, Time-resolved photoelectron imaging spectra from non-adiabatic molecular dynamics simulations

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General implementation of the resolution-of-the-identity and Cholesky representations of electron repulsion integrals within coupled-cluster and equation-of-motion methods: Theory and benchmarks

Evgeny Epifanovsky; Dmitry Zuev; Xintian Feng; Kirill Khistyaev; Yihan Shao; Anna I. Krylov

J. Chem. Phys. 139, 134105 (2013) https://doi.org/10.1063/1.4820484

Abstract

View articletitled, General implementation of the resolution-of-the-identity and Cholesky representations of electron repulsion integrals within coupled-cluster and equation-of-motion methods: Theory and benchmarks

Supplementary Material

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A hybrid stochastic hierarchy equations of motion approach to treat the low temperature dynamics of non-Markovian open quantum systems

Jeremy M. Moix; Jianshu Cao

J. Chem. Phys. 139, 134106 (2013) https://doi.org/10.1063/1.4822043

Abstract

View articletitled, A hybrid stochastic hierarchy equations of motion approach to treat the low temperature dynamics of non-Markovian open quantum systems

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Heterogeneous nucleation in multi-component vapor on a partially wettable charged conducting particle. I. Formulation of general equations: Electrical surface and line excess quantities

M. Noppel; H. Vehkamäki; P. M. Winkler; M. Kulmala; P. E. Wagner

J. Chem. Phys. 139, 134107 (2013) https://doi.org/10.1063/1.4822046

Abstract

View articletitled, Heterogeneous nucleation in multi-component vapor on a partially wettable charged conducting particle. I. Formulation of general equations: Electrical surface and line excess quantities

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Heterogeneous nucleation in multi-component vapor on a partially wettable charged conducting particle. II. The generalized Laplace, Gibbs-Kelvin, and Young equations and application to nucleation

M. Noppel; H. Vehkamäki; P. M. Winkler; M. Kulmala; P. E. Wagner

J. Chem. Phys. 139, 134108 (2013) https://doi.org/10.1063/1.4822047

Abstract

View articletitled, Heterogeneous nucleation in multi-component vapor on a partially wettable charged conducting particle. II. The generalized Laplace, Gibbs-Kelvin, and Young equations and application to nucleation

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A unifying mode-coupling theory for transport properties of electrolyte solutions. I. General scheme and limiting laws

Claudio Contreras Aburto; Gerhard Nägele

J. Chem. Phys. 139, 134109 (2013) https://doi.org/10.1063/1.4822297

Abstract

View articletitled, A unifying mode-coupling theory for transport properties of electrolyte solutions. I. General scheme and limiting laws

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A unifying mode-coupling theory for transport properties of electrolyte solutions. II. Results for equal-sized ions electrolytes

Claudio Contreras Aburto; Gerhard Nägele

J. Chem. Phys. 139, 134110 (2013) https://doi.org/10.1063/1.4822298

Abstract

View articletitled, A unifying mode-coupling theory for transport properties of electrolyte solutions. II. Results for equal-sized ions electrolytes

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Efficiency at maximum power of a chemical engine

Hans Hooyberghs; Bart Cleuren; Alberto Salazar; Joseph O. Indekeu; Christian Van den Broeck

J. Chem. Phys. 139, 134111 (2013) https://doi.org/10.1063/1.4821353

Abstract

View articletitled, Efficiency at maximum power of a chemical engine

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Solution of the Dirac Coulomb equation for helium-like ions in the Poet-Temkin model

Li-Yan Tang; Yong-Bo Tang; Ting-Yun Shi; J. Mitroy

J. Chem. Phys. 139, 134112 (2013) https://doi.org/10.1063/1.4823486

Abstract

View articletitled, Solution of the Dirac Coulomb equation for helium-like ions in the Poet-Temkin model

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Alternative separation of exchange and correlation energies in multi-configuration range-separated density-functional theory

Alexandrina Stoyanova; Andrew M. Teale; Julien Toulouse; Trygve Helgaker; Emmanuel Fromager

J. Chem. Phys. 139, 134113 (2013) https://doi.org/10.1063/1.4822135

Abstract

View articletitled, Alternative separation of exchange and correlation energies in multi-configuration range-separated density-functional theory

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Solving the Schroedinger equation using Smolyak interpolants

Gustavo Avila; Tucker Carrington, Jr.

J. Chem. Phys. 139, 134114 (2013) https://doi.org/10.1063/1.4821348

Abstract

View articletitled, Solving the Schroedinger equation using Smolyak interpolants

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Two-component Kramers restricted complete active space self-consistent field method with relativistic effective core potential revisited: Theory, implementation, and applications to spin-orbit splitting of lower p-block atoms

Inkoo Kim; Yoon Sup Lee

J. Chem. Phys. 139, 134115 (2013) https://doi.org/10.1063/1.4822426

Abstract

View articletitled, Two-component Kramers restricted complete active space self-consistent field method with relativistic effective core potential revisited: Theory, implementation, and applications to spin-orbit splitting of lower p-block atoms

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Advanced Experimental Techniques

High-precision drop shape analysis on inclining flat surfaces: Introduction and comparison of this special method with commercial contact angle analysis

Michael Schmitt; Florian Heib

J. Chem. Phys. 139, 134201 (2013) https://doi.org/10.1063/1.4822261

Abstract

View articletitled, High-precision drop shape analysis on inclining flat surfaces: Introduction and comparison of this special method with commercial contact angle analysis

Supplementary Material

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Atoms, Molecules, and Clusters

Exploring the dynamics of C/H and C/Cl exchanges in the C(³P) + C₂H₃Cl reaction

Shih-Huang Lee; Wei-Kan Chen; Chih-Hao Chin; Wen-Jian Huang

J. Chem. Phys. 139, 134301 (2013) https://doi.org/10.1063/1.4823498

Abstract

View articletitled, Exploring the dynamics of C/H and C/Cl exchanges in the C(3P) + C2H3Cl reaction

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Dissociation of chloromethanes upon resonant σ^* excitation studied by x-ray scattering

R. Bohinc; M. Žitnik; K. Bučar; M. Kavčič; L. Journel; R. Guillemin; T. Marchenko; M. Simon; W. Cao

J. Chem. Phys. 139, 134302 (2013) https://doi.org/10.1063/1.4822326

Abstract

View articletitled, Dissociation of chloromethanes upon resonant σ* excitation studied by x-ray scattering

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The molecular structure of and interconversion tunneling in the argon-cis-1,2-difluoroethylene complex

Helen O. Leung; Mark D. Marshall; Jessica L. Mueller; Brent K. Amberger

J. Chem. Phys. 139, 134303 (2013) https://doi.org/10.1063/1.4823494

Abstract

View articletitled, The molecular structure of and interconversion tunneling in the argon-cis-1,2-difluoroethylene complex

Supplementary Material

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High-resolution infrared spectroscopy of atomic bromine in solid parahydrogen and orthodeuterium

Paul L. Raston; Sharon C. Kettwich; David T. Anderson

J. Chem. Phys. 139, 134304 (2013) https://doi.org/10.1063/1.4820528

Abstract

View articletitled, High-resolution infrared spectroscopy of atomic bromine in solid parahydrogen and orthodeuterium

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Infrared-active spin-orbit transitions of halogen atom dopants in solid parahydrogen: The role of trapping site geometry

Robert J. Hinde

J. Chem. Phys. 139, 134305 (2013) https://doi.org/10.1063/1.4820529

Abstract

View articletitled, Infrared-active spin-orbit transitions of halogen atom dopants in solid parahydrogen: The role of trapping site geometry

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Selective coherent control of the lifetime of a resonance state with laser pulses

A. García-Vela

J. Chem. Phys. 139, 134306 (2013) https://doi.org/10.1063/1.4823983

Abstract

View articletitled, Selective coherent control of the lifetime of a resonance state with laser pulses

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New analytical model for the ozone electronic ground state potential surface and accurate ab initio vibrational predictions at high energy range

Vladimir G. Tyuterev; Roman V. Kochanov; Sergey A. Tashkun; Filip Holka; Péter G. Szalay

J. Chem. Phys. 139, 134307 (2013) https://doi.org/10.1063/1.4821638

Abstract

View articletitled, New analytical model for the ozone electronic ground state potential surface and accurate ab initio vibrational predictions at high energy range

Supplementary Material

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Liquids, Glasses, and Crystals

Tetratic phase of Hertzian spheres: Monte Carlo simulation

Takamichi Terao

J. Chem. Phys. 139, 134501 (2013) https://doi.org/10.1063/1.4822101

Abstract

View articletitled, Tetratic phase of Hertzian spheres: Monte Carlo simulation

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Fundamental measure density functional theory study of liquid-vapor interface of dipolar and quadrupolar fluids

V. B. Warshavsky; X. C. Zeng

J. Chem. Phys. 139, 134502 (2013) https://doi.org/10.1063/1.4822325

Abstract

View articletitled, Fundamental measure density functional theory study of liquid-vapor interface of dipolar and quadrupolar fluids

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Broadband dynamics in neat 4-methyl-3-heptanol and in mixtures with 2-ethyl-1-hexanol

S. Bauer; H. Wittkamp; S. Schildmann; M. Frey; W. Hiller; T. Hecksher; N. B. Olsen; C. Gainaru; R. Böhmer

J. Chem. Phys. 139, 134503 (2013) https://doi.org/10.1063/1.4821229

Abstract

View articletitled, Broadband dynamics in neat 4-methyl-3-heptanol and in mixtures with 2-ethyl-1-hexanol

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Secondary relaxations in a series of organic phosphate glasses revealed by dielectric spectroscopy

R. Kahlau; T. Dörfler; E. A. Rössler

J. Chem. Phys. 139, 134504 (2013) https://doi.org/10.1063/1.4822002

Abstract

View articletitled, Secondary relaxations in a series of organic phosphate glasses revealed by dielectric spectroscopy

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Quantum molecular dynamics simulations of the thermophysical properties of shocked liquid ammonia for pressures up to 1.3 TPa

Dafang Li; Ping Zhang; Jun Yan

J. Chem. Phys. 139, 134505 (2013) https://doi.org/10.1063/1.4823744

Abstract

View articletitled, Quantum molecular dynamics simulations of the thermophysical properties of shocked liquid ammonia for pressures up to 1.3 TPa

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Structural motifs of pre-nucleation clusters

Y. Zhang; I. R. Türkmen; B. Wassermann; A. Erko; E. Rühl

J. Chem. Phys. 139, 134506 (2013) https://doi.org/10.1063/1.4823497

Abstract

View articletitled, Structural motifs of pre-nucleation clusters

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Diffusivity and hydration of hydrazine in liquid and supercritical water through molecular dynamics simulations and split-flow pulse injection experiments

Dimitrios T. Kallikragas; Kashif I. Choudhry; Andriy Y. Plugatyr; Igor M. Svishchev

J. Chem. Phys. 139, 134507 (2013) https://doi.org/10.1063/1.4823513

Abstract

View articletitled, Diffusivity and hydration of hydrazine in liquid and supercritical water through molecular dynamics simulations and split-flow pulse injection experiments

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Surfaces, Interfaces, and Materials

A steady-state non-equilibrium molecular dynamics approach for the study of evaporation processes

Jianguo Zhang; Florian Müller-Plathe; Méziane Yahia-Ouahmed; Frédéric Leroy

J. Chem. Phys. 139, 134701 (2013) https://doi.org/10.1063/1.4822098

Abstract

View articletitled, A steady-state non-equilibrium molecular dynamics approach for the study of evaporation processes

Supplementary Material

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Disordering and grain boundaries of (Ni,Fe)Cr₂O₄ spinels from atomistic calculations

Alain Chartier; Bogdan Golovchuk; Stéphane Gossé; Laurent Van Brutzel

J. Chem. Phys. 139, 134702 (2013) https://doi.org/10.1063/1.4822262

Abstract

View articletitled, Disordering and grain boundaries of (Ni,Fe)Cr2O4 spinels from atomistic calculations

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Thermodynamics of extensive interfaces between rigid, apolar walls and water

E. S. Machlin

J. Chem. Phys. 139, 134703 (2013) https://doi.org/10.1063/1.4824020

Abstract

View articletitled, Thermodynamics of extensive interfaces between rigid, apolar walls and water

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Polymers and Soft Matter

Branching points in the low-temperature dipolar hard sphere fluid

Lorenzo Rovigatti; Sofia Kantorovich; Alexey O. Ivanov; José Maria Tavares; Francesco Sciortino

J. Chem. Phys. 139, 134901 (2013) https://doi.org/10.1063/1.4821935

Abstract

View articletitled, Branching points in the low-temperature dipolar hard sphere fluid

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Molecular field theory for biaxial smectic A liquid crystals

T. B. T. To; T. J. Sluckin; G. R. Luckhurst

J. Chem. Phys. 139, 134902 (2013) https://doi.org/10.1063/1.4820555

Abstract

View articletitled, Molecular field theory for biaxial smectic A liquid crystals

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Polymerization-induced spinodal decomposition of ethylene glycol/phenolic resin solutions under electric fields

Gang Zhang; Guanjun Qiao

J. Chem. Phys. 139, 134903 (2013) https://doi.org/10.1063/1.4822295

Abstract

View articletitled, Polymerization-induced spinodal decomposition of ethylene glycol/phenolic resin solutions under electric fields

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Phase field method for nonequilibrium dynamics of reversible self-assembly systems

Karl F. Freed

J. Chem. Phys. 139, 134904 (2013) https://doi.org/10.1063/1.4822304

Abstract

View articletitled, Phase field method for nonequilibrium dynamics of reversible self-assembly systems

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Effect of binding to carbon black on the dynamics of 1,4-polybutadiene

J. H. Roh; M. Tyagi; T. E. Hogan; C. M. Roland

J. Chem. Phys. 139, 134905 (2013) https://doi.org/10.1063/1.4822476

Abstract

View articletitled, Effect of binding to carbon black on the dynamics of 1,4-polybutadiene

Supplementary Material

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One-dimensional potential of mean force underestimates activation barrier for transport across flexible lipid membranes

Dmitry I. Kopelevich

J. Chem. Phys. 139, 134906 (2013) https://doi.org/10.1063/1.4823500

Abstract

View articletitled, One-dimensional potential of mean force underestimates activation barrier for transport across flexible lipid membranes

Supplementary Material

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Dynamics of edge dislocations in a sheared lamellar mesophase

V. Kumaran

J. Chem. Phys. 139, 134907 (2013) https://doi.org/10.1063/1.4821587

Abstract

View articletitled, Dynamics of edge dislocations in a sheared lamellar mesophase

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Zigzag transitions and nonequilibrium pattern formation in colloidal chains

Arthur V. Straube; Roel P. A. Dullens; Lutz Schimansky-Geier; Ard A. Louis

J. Chem. Phys. 139, 134908 (2013) https://doi.org/10.1063/1.4823501

Abstract

View articletitled, Zigzag transitions and nonequilibrium pattern formation in colloidal chains

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Size and boundary effects on the diffusive behavior of elongated colloidal particles in a strongly confined dense dispersion

Saber Naderi; Paul van der Schoot

J. Chem. Phys. 139, 134909 (2013) https://doi.org/10.1063/1.4823736

Abstract

View articletitled, Size and boundary effects on the diffusive behavior of elongated colloidal particles in a strongly confined dense dispersion

Supplementary Material

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Numerical evidences for a free energy barrier in starlike polymer brushes

Wei Cui; Chan-Fei Su; Chen-Xu Wu; Holger Merlitz; Jens-Uwe Sommer

J. Chem. Phys. 139, 134910 (2013) https://doi.org/10.1063/1.4823766

Abstract

View articletitled, Numerical evidences for a free energy barrier in starlike polymer brushes

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Biological Molecules and Networks

Optimization of collective enzyme activity via spatial localization

Alexander Buchner; Filipe Tostevin; Florian Hinzpeter; Ulrich Gerland

J. Chem. Phys. 139, 135101 (2013) https://doi.org/10.1063/1.4823504

Abstract

View articletitled, Optimization of collective enzyme activity via spatial localization

Supplementary Material

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LETTERS TO THE EDITOR

Comments

Comment on “Temperature divergence of the dynamics of a poly(vinyl acetate) glass: Dielectric vs. mechanical behaviors” [J. Chem. Phys. 136, 154901 (2012)]

Ranko Richert

J. Chem. Phys. 139, 137101 (2013) https://doi.org/10.1063/1.4823797

Abstract

View articletitled, Comment on “Temperature divergence of the dynamics of a poly(vinyl acetate) glass: Dielectric vs. mechanical behaviors” [J. Chem. Phys. 136, 154901 (2012)]

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Response to “Comment on ‘Temperature divergence of the dynamics of a poly(vinyl acetate) glass: Dielectric vs. mechanical behaviors’” [J. Chem. Phys. 139, 137101 (2013)]

Jing Zhao; Gregory B. McKenna

J. Chem. Phys. 139, 137102 (2013) https://doi.org/10.1063/1.4823799

Abstract

View articletitled, Response to “Comment on ‘Temperature divergence of the dynamics of a poly(vinyl acetate) glass: Dielectric vs. mechanical behaviors’” [J. Chem. Phys. 139, 137101 (2013)]

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Errata

Publisher's Note: “Catch bond-like kinetics of helix cracking: Network analysis by molecular dynamics and Milestoning” [J. Chem. Phys. 139, 121902 (2013)]

Steven M. Kreuzer; Tess J. Moon; Ron Elber

J. Chem. Phys. 139, 139901 (2013) https://doi.org/10.1063/1.4824427

Extract

View articletitled, Publisher's Note: “Catch bond-like kinetics of helix cracking: Network analysis by molecular dynamics and Milestoning” [J. Chem. Phys. 139, 121902 (2013)]

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Erratum: “Theoretical modeling of UV-Vis absorption and emission spectra in liquid state systems including vibrational and conformational effects: The vertical transition approximation” [J. Chem. Phys. 139, 114102 (2013)]

Maira D’Alessandro; Massimiliano Aschi; Claudia Mazzuca; Antonio Palleschi; Andrea Amadei

J. Chem. Phys. 139, 139902 (2013) https://doi.org/10.1063/1.4824423

Extract

View articletitled, Erratum: “Theoretical modeling of UV-Vis absorption and emission spectra in liquid state systems including vibrational and conformational effects: The vertical transition approximation” [J. Chem. Phys. 139, 114102 (2013)]

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Issues

ARTICLES

Theoretical Methods and Algorithms

Advanced Experimental Techniques

Atoms, Molecules, and Clusters

Liquids, Glasses, and Crystals

Surfaces, Interfaces, and Materials

Polymers and Soft Matter

Biological Molecules and Networks

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