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Volume 135, Issue 18

14 November 2011

All Issues

ISSN 0021-9606

EISSN 1089-7690

In this Issue

COMMUNICATIONS
ARTICLES
LETTERS TO THE EDITOR
- Notes
- Errata

COMMUNICATIONS

Communication: Regularizing binding energy distributions and thermodynamics of hydration: Theory and application to water modeled with classical and ab initio simulations

Valéry Weber; Safir Merchant; D. Asthagiri

J. Chem. Phys. 135, 181101 (2011) https://doi.org/10.1063/1.3660205

Abstract

View articletitled, Communication: Regularizing binding energy distributions and thermodynamics of hydration: Theory and application to water modeled with classical and ab initio simulations

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Communication: Inferring the equation of state of a metastable hard-sphere fluid from the equation of state of a hard-sphere mixture at high densities

Andrés Santos; Santos B. Yuste; Mariano López de Haro

J. Chem. Phys. 135, 181102 (2011) https://doi.org/10.1063/1.3663206

Abstract

View articletitled, Communication: Inferring the equation of state of a metastable hard-sphere fluid from the equation of state of a hard-sphere mixture at high densities

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Communication: Limitations of the stochastic quasi-steady-state approximation in open biochemical reaction networks

Philipp Thomas; Arthur V. Straube; Ramon Grima

J. Chem. Phys. 135, 181103 (2011) https://doi.org/10.1063/1.3661156

Abstract

View articletitled, Communication: Limitations of the stochastic quasi-steady-state approximation in open biochemical reaction networks

Supplementary Material

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ARTICLES

Theoretical Methods and Algorithms

Semi-bottom-up coarse graining of water based on microscopic simulations

Lianghui Gao; Weihai Fang

J. Chem. Phys. 135, 184101 (2011) https://doi.org/10.1063/1.3658500

Abstract

View articletitled, Semi-bottom-up coarse graining of water based on microscopic simulations

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Photodissociation of methyl iodide embedded in a host-guest complex: A full dimensional (189D) quantum dynamics study of CH₃I@resorc[4]arene

Till Westermann; Ralf Brodbeck; Alexander B. Rozhenko; Wolfgang Schoeller; Uwe Manthe

J. Chem. Phys. 135, 184102 (2011) https://doi.org/10.1063/1.3658040

Abstract

View articletitled, Photodissociation of methyl iodide embedded in a host-guest complex: A full dimensional (189D) quantum dynamics study of CH3I@resorc[4]arene

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A semi-grand canonical Monte Carlo simulation model for ion binding to ionizable surfaces: Proton binding of carboxylated latex particles as a case study

Sergio Madurga; Carlos Rey-Castro; Isabel Pastor; Eudald Vilaseca; Calin David; Josep Lluís Garcés; Jaume Puy; Francesc Mas

J. Chem. Phys. 135, 184103 (2011) https://doi.org/10.1063/1.3658484

Abstract

View articletitled, A semi-grand canonical Monte Carlo simulation model for ion binding to ionizable surfaces: Proton binding of carboxylated latex particles as a case study

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The nuclear magnetic resonance relaxation data analysis in solids: General R₁/R₁_ρ equations and the model-free approach

Rauf Kurbanov; Tatjana Zinkevich; Alexey Krushelnitsky

J. Chem. Phys. 135, 184104 (2011) https://doi.org/10.1063/1.3658383

Abstract

View articletitled, The nuclear magnetic resonance relaxation data analysis in solids: General R1/R1ρ equations and the model-free approach

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Calculation of the exchange coupling constants of copper binuclear systems based on spin-flip constricted variational density functional theory

Hristina R. Zhekova; Michael Seth; Tom Ziegler

J. Chem. Phys. 135, 184105 (2011) https://doi.org/10.1063/1.3658643

Abstract

View articletitled, Calculation of the exchange coupling constants of copper binuclear systems based on spin-flip constricted variational density functional theory

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Multipolar polarizabilities and two-body dispersion coefficients for Na by a variationally stable procedure

Qiu-Feng Sun; Shi-Zhong Huang

J. Chem. Phys. 135, 184106 (2011) https://doi.org/10.1063/1.3659700

Abstract

View articletitled, Multipolar polarizabilities and two-body dispersion coefficients for Na by a variationally stable procedure

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A tiered approach to Monte Carlo sampling with self-consistent field potentials

Ryan P. Steele; John C. Tully

J. Chem. Phys. 135, 184107 (2011) https://doi.org/10.1063/1.3660224

Abstract

View articletitled, A tiered approach to Monte Carlo sampling with self-consistent field potentials

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Magnetic exchange couplings from constrained density functional theory: An efficient approach utilizing analytic derivatives

Jordan J. Phillips; Juan E. Peralta

J. Chem. Phys. 135, 184108 (2011) https://doi.org/10.1063/1.3660351

Abstract

View articletitled, Magnetic exchange couplings from constrained density functional theory: An efficient approach utilizing analytic derivatives

Supplementary Material

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Prospects for release-node quantum Monte Carlo

Norm M. Tubman; Jonathan L DuBois; Randolph Q. Hood; Berni J. Alder

J. Chem. Phys. 135, 184109 (2011) https://doi.org/10.1063/1.3659143

Abstract

View articletitled, Prospects for release-node quantum Monte Carlo

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Particle-particle particle-mesh method for dipolar interactions: On error estimates and efficiency of schemes with analytical differentiation and mesh interlacing

Joan J. Cerdà; V. Ballenegger; C. Holm

J. Chem. Phys. 135, 184110 (2011) https://doi.org/10.1063/1.3657407

Abstract

View articletitled, Particle-particle particle-mesh method for dipolar interactions: On error estimates and efficiency of schemes with analytical differentiation and mesh interlacing

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Analytical approach for the excited-state Hessian in time-dependent density functional theory: Formalism, implementation, and performance

Jie Liu; WanZhen Liang

J. Chem. Phys. 135, 184111 (2011) https://doi.org/10.1063/1.3659312

Abstract

View articletitled, Analytical approach for the excited-state Hessian in time-dependent density functional theory: Formalism, implementation, and performance

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Advanced Experimental Techniques

Micro-imaging of transient guest profiles in nanochannels

F. Hibbe; V. R. R. Marthala; C. Chmelik; J. Weitkamp; J. Kärger

J. Chem. Phys. 135, 184201 (2011) https://doi.org/10.1063/1.3652715

Abstract

View articletitled, Micro-imaging of transient guest profiles in nanochannels

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Can stimulated Raman pumping cause large population transfers in isolated molecules?

Nandini Mukherjee; Richard N. Zare

J. Chem. Phys. 135, 184202 (2011) https://doi.org/10.1063/1.3657832

Abstract

View articletitled, Can stimulated Raman pumping cause large population transfers in isolated molecules?

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

Resonance electron attachment and long-lived negative ions of phthalimide and pyromellitic diimide

Stanislav A. Pshenichnyuk; Alexander S. Vorob'ev; Alberto Modelli

J. Chem. Phys. 135, 184301 (2011) https://doi.org/10.1063/1.3658372

Abstract

View articletitled, Resonance electron attachment and long-lived negative ions of phthalimide and pyromellitic diimide

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Spin-orbit and rotational couplings in radiative association of C(³P) and N(⁴S) atoms

Sergey V. Antipov; Magnus Gustafsson; Gunnar Nyman

J. Chem. Phys. 135, 184302 (2011) https://doi.org/10.1063/1.3562125

Abstract

View articletitled, Spin-orbit and rotational couplings in radiative association of C(3P) and N(4S) atoms

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Millimeter-wave rotational spectroscopy of FeCN (X ⁴Δ_i) and FeNC (X ⁶Δ_i): Determining the lowest energy isomer

M. A. Flory; L. M. Ziurys

J. Chem. Phys. 135, 184303 (2011) https://doi.org/10.1063/1.3653809

Abstract

View articletitled, Millimeter-wave rotational spectroscopy of FeCN (X 4Δi) and FeNC (X 6Δi): Determining the lowest energy isomer

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Spectroscopic studies of the |$\tilde{A}$| $\tilde{A}$ –|$\tilde{X}$| $\tilde{X}$ electronic spectrum of the β-hydroxyethylperoxy radical: Structure and dynamics

Ming-Wei Chen; Gabriel M. P. Just; Terrance Codd; Terry A. Miller

J. Chem. Phys. 135, 184304 (2011) https://doi.org/10.1063/1.3656835

Abstract

View articletitled, Spectroscopic studies of the |$\tilde{A}$|<math xmlns="http://www.w3.org/1998/Math/MathML"><mover accent="true" xmlns=""><mi>A</mi><mo>̃</mo></mover></math>–|$\tilde{X}$|<math xmlns="http://www.w3.org/1998/Math/MathML"><mover accent="true" xmlns=""><mi>X</mi><mo>̃</mo></mover></math> electronic spectrum of the β-hydroxyethylperoxy radical: Structure and dynamics

Supplementary Material

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Lowest-energy structures and electronic properties of Na-Si binary clusters from ab initio global search

Linwei Sai; Lingli Tang; Jijun Zhao; Jun Wang; Vijay Kumar

J. Chem. Phys. 135, 184305 (2011) https://doi.org/10.1063/1.3660354

Abstract

View articletitled, Lowest-energy structures and electronic properties of Na-Si binary clusters from ab initio global search

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Comparison of P⋯D (D = P,N) with other noncovalent bonds in molecular aggregates

Upendra Adhikari; Steve Scheiner

J. Chem. Phys. 135, 184306 (2011) https://doi.org/10.1063/1.3660355

Abstract

View articletitled, Comparison of P⋯D (D = P,N) with other noncovalent bonds in molecular aggregates

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Characterizing molecular motion in H₂O and H₃O⁺ with dynamical instability statistics

Jason R. Green; Thomas S. Hofer; R. Stephen Berry; David J. Wales

J. Chem. Phys. 135, 184307 (2011) https://doi.org/10.1063/1.3658642

Abstract

View articletitled, Characterizing molecular motion in H2O and H3O+ with dynamical instability statistics

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The electronic spectrum of the previously unknown HAsO transient molecule

Robert Grimminger; Dennis J. Clouthier

J. Chem. Phys. 135, 184308 (2011) https://doi.org/10.1063/1.3658645

Abstract

View articletitled, The electronic spectrum of the previously unknown HAsO transient molecule

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Photoelectron spectroscopy of higher bromine and iodine oxide anions: Electron affinities and electronic structures of BrO_2,3 and IO_2–4 radicals

Hui Wen; Gao-Lei Hou; Wei Huang; Niranjan Govind; Xue-Bin Wang

J. Chem. Phys. 135, 184309 (2011) https://doi.org/10.1063/1.3658858

Abstract

View articletitled, Photoelectron spectroscopy of higher bromine and iodine oxide anions: Electron affinities and electronic structures of BrO2,3 and IO2–4 radicals

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Kinetics of the reaction of the heaviest hydrogen atom with H₂, the ⁴Heμ + H₂ → ⁴HeμH + H reaction: Experiments, accurate quantal calculations, and variational transition state theory, including kinetic isotope effects for a factor of 36.1 in isotopic mass

Donald G. Fleming; Donald J. Arseneau; Oleksandr Sukhorukov; Jess H. Brewer; Steven L. Mielke; Donald G. Truhlar; George C. Schatz; Bruce C. Garrett; Kirk A. Peterson

J. Chem. Phys. 135, 184310 (2011) https://doi.org/10.1063/1.3657440

Abstract

View articletitled, Kinetics of the reaction of the heaviest hydrogen atom with H2, the 4Heμ + H2 → 4HeμH + H reaction: Experiments, accurate quantal calculations, and variational transition state theory, including kinetic isotope effects for a factor of 36.1 in isotopic mass

Supplementary Material

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

Thermodynamics of viscous flow and elasticity of glass forming liquids in the glass transition range

T. Rouxel

J. Chem. Phys. 135, 184501 (2011) https://doi.org/10.1063/1.3656695

Abstract

View articletitled, Thermodynamics of viscous flow and elasticity of glass forming liquids in the glass transition range

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Solution on the Bethe lattice of a hard core athermal gas with two kinds of particles

Tiago J. Oliveira; Jürgen F. Stilck

J. Chem. Phys. 135, 184502 (2011) https://doi.org/10.1063/1.3658045

Abstract

View articletitled, Solution on the Bethe lattice of a hard core athermal gas with two kinds of particles

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Characteristics of Raman spectra for graphene oxide from ab initio simulations

Lu Wang; Jijun Zhao; Yi-Yang Sun; Shengbai B. Zhang

J. Chem. Phys. 135, 184503 (2011) https://doi.org/10.1063/1.3658859

Abstract

View articletitled, Characteristics of Raman spectra for graphene oxide from ab initio simulations

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Surfaces, Interfaces, and Materials

How nanoscale seed particles affect vapor-liquid nucleation

Yawei Liu; Yumei Men; Xianren Zhang

J. Chem. Phys. 135, 184701 (2011) https://doi.org/10.1063/1.3658502

Abstract

View articletitled, How nanoscale seed particles affect vapor-liquid nucleation

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Monte Carlo simulation strategies for computing the wetting properties of fluids at geometrically rough surfaces

Vaibhaw Kumar; Shyam Sridhar; Jeffrey R. Errington

J. Chem. Phys. 135, 184702 (2011) https://doi.org/10.1063/1.3655817

Abstract

View articletitled, Monte Carlo simulation strategies for computing the wetting properties of fluids at geometrically rough surfaces

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Switching and rectification of a single light-sensitive diarylethene molecule sandwiched between graphene nanoribbons

Yongqing Cai; Aihua Zhang; Yuan Ping Feng; Chun Zhang

J. Chem. Phys. 135, 184703 (2011) https://doi.org/10.1063/1.3657435

Abstract

View articletitled, Switching and rectification of a single light-sensitive diarylethene molecule sandwiched between graphene nanoribbons

Supplementary Material

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Polymers and Complex Systems

Conformation and diffusion behavior of ring polymers in solution: A comparison between molecular dynamics, multiparticle collision dynamics, and lattice Boltzmann simulations

Govind A. Hegde; Jen-fang Chang; Yeng-long Chen; Rajesh Khare

J. Chem. Phys. 135, 184901 (2011) https://doi.org/10.1063/1.3656761

Abstract

View articletitled, Conformation and diffusion behavior of ring polymers in solution: A comparison between molecular dynamics, multiparticle collision dynamics, and lattice Boltzmann simulations

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Structure and transport properties of polymer grafted nanoparticles

Sushmit Goyal; Fernando A. Escobedo

J. Chem. Phys. 135, 184902 (2011) https://doi.org/10.1063/1.3657831

Abstract

View articletitled, Structure and transport properties of polymer grafted nanoparticles

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Dissipative particle dynamics simulations of polymer-protected nanoparticle self-assembly

Justin R. Spaeth; Ioannis G. Kevrekidis; Athanassios Z. Panagiotopoulos

J. Chem. Phys. 135, 184903 (2011) https://doi.org/10.1063/1.3653379

Abstract

View articletitled, Dissipative particle dynamics simulations of polymer-protected nanoparticle self-assembly

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Detailed balance condition and effective free energy in the primitive chain network model

Takashi Uneyama; Yuichi Masubuchi

J. Chem. Phys. 135, 184904 (2011) https://doi.org/10.1063/1.3658775

Abstract

View articletitled, Detailed balance condition and effective free energy in the primitive chain network model

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Thermal conductivity of carbon nanotube—polyamide-6,6 nanocomposites: Reverse non-equilibrium molecular dynamics simulations

Mohammad Alaghemandi; Florian Müller-Plathe; Michael C. Böhm

J. Chem. Phys. 135, 184905 (2011) https://doi.org/10.1063/1.3660348

Abstract

View articletitled, Thermal conductivity of carbon nanotube—polyamide-6,6 nanocomposites: Reverse non-equilibrium molecular dynamics simulations

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Monte Carlo simulation studies of ring polymers at athermal and theta conditions

Ingo Fuereder; Gerhard Zifferer

J. Chem. Phys. 135, 184906 (2011) https://doi.org/10.1063/1.3659501

Abstract

View articletitled, Monte Carlo simulation studies of ring polymers at athermal and theta conditions

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Biological Molecules, Biopolymers, and Biological Systems

Potential of mean force between a large solute and a biomolecular complex: A model analysis on protein flux through chaperonin system

Ken-ich Amano; Hiraku Oshima; Masahiro Kinoshita

J. Chem. Phys. 135, 185101 (2011) https://doi.org/10.1063/1.3657856

Abstract

View articletitled, Potential of mean force between a large solute and a biomolecular complex: A model analysis on protein flux through chaperonin system

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LETTERS TO THE EDITOR

Notes

Note: Scale-free center-of-mass displacement correlations in polymer films without topological constraints and momentum conservation

J. P. Wittmer; N. Schulmann; P. Polińska; J. Baschnagel

J. Chem. Phys. 135, 186101 (2011) https://doi.org/10.1063/1.3662132

Abstract

View articletitled, Note: Scale-free center-of-mass displacement correlations in polymer films without topological constraints and momentum conservation

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Errata

Retraction: “Multidimensional spatial-spectral holographic interpretation of NMR photography” [J. Chem. Phys. 124, 194108 (2006)]

Mark M. Cassar

J. Chem. Phys. 135, 189901 (2011) https://doi.org/10.1063/1.3660196

Extract

View articletitled, Retraction: “Multidimensional spatial-spectral holographic interpretation of NMR photography” [J. Chem. Phys. 124, 194108 (2006)]

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Erratum: “The molecular kink paradigm for rubber elasticity: Numerical simulations of explicit polyisoprene networks at low to moderate tensile strains” [J. Chem. Phys. 135, 054902 (2011)]

David E. Hanson

J. Chem. Phys. 135, 189902 (2011) https://doi.org/10.1063/1.3662975

Extract

View articletitled, Erratum: “The molecular kink paradigm for rubber elasticity: Numerical simulations of explicit polyisoprene networks at low to moderate tensile strains” [J. Chem. Phys. 135, 054902 (2011)]

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Issues

COMMUNICATIONS

ARTICLES

Theoretical Methods and Algorithms

Advanced Experimental Techniques

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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