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COMMUNICATIONS

Communication: Driven Brownian transport in eccentric septate channels

M. Borromeo; F. Marchesoni; P. K. Ghosh

J. Chem. Phys. 134, 051101 (2011) https://doi.org/10.1063/1.3535559

Abstract

View articletitled, Communication: Driven Brownian transport in eccentric septate channels

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ARTICLES

Theoretical Methods and Algorithms

Stability, structural, and magnetic phase diagrams of ternary ferromagnetic 3d-transition-metal clusters with five and six atoms

G. Guzmán-Ramírez; J. Robles; A. Vega; F. Aguilera-Granja

J. Chem. Phys. 134, 054101 (2011) https://doi.org/10.1063/1.3533954

Abstract

View articletitled, Stability, structural, and magnetic phase diagrams of ternary ferromagnetic 3d-transition-metal clusters with five and six atoms

Supplementary Material

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Efficient implementation of the Hellmann–Feynman theorem in a diffusion Monte Carlo calculation

S. A. Vitiello

J. Chem. Phys. 134, 054102 (2011) https://doi.org/10.1063/1.3532411

Abstract

View articletitled, Efficient implementation of the Hellmann–Feynman theorem in a diffusion Monte Carlo calculation

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Time-optimal control of spin 1/2 particles in the presence of radiation damping and relaxation

Y. Zhang; M. Lapert; D. Sugny; M. Braun; S. J. Glaser

J. Chem. Phys. 134, 054103 (2011) https://doi.org/10.1063/1.3543796

Abstract

View articletitled, Time-optimal control of spin 1/2 particles in the presence of radiation damping and relaxation

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Self-assembly in block polyelectrolytes

Shuang Yang; Aleksey Vishnyakov; Alexander V. Neimark

J. Chem. Phys. 134, 054104 (2011) https://doi.org/10.1063/1.3532831

Abstract

View articletitled, Self-assembly in block polyelectrolytes

Supplementary Material

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Stiffness detection and reduction in discrete stochastic simulation of biochemical systems

Yang Pu; Layne T. Watson; Yang Cao

J. Chem. Phys. 134, 054105 (2011) https://doi.org/10.1063/1.3548838

Abstract

View articletitled, Stiffness detection and reduction in discrete stochastic simulation of biochemical systems

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Sources of the deficiencies in the popular SPC/E and TIP3P models of water

Péter T. Kiss; András Baranyai

J. Chem. Phys. 134, 054106 (2011) https://doi.org/10.1063/1.3548869

Abstract

View articletitled, Sources of the deficiencies in the popular SPC/E and TIP3P models of water

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Escorted free energy simulations

Suriyanarayanan Vaikuntanathan; Christopher Jarzynski

J. Chem. Phys. 134, 054107 (2011) https://doi.org/10.1063/1.3544679

Abstract

View articletitled, Escorted free energy simulations

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A multiple replica approach to simulate reactive trajectories

Frédéric Cérou; Arnaud Guyader; Tony Lelièvre; David Pommier

J. Chem. Phys. 134, 054108 (2011) https://doi.org/10.1063/1.3518708

Abstract

View articletitled, A multiple replica approach to simulate reactive trajectories

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Ring-polymer instanton method for calculating tunneling splittings

Jeremy O. Richardson; Stuart C. Althorpe

J. Chem. Phys. 134, 054109 (2011) https://doi.org/10.1063/1.3530589

Abstract

View articletitled, Ring-polymer instanton method for calculating tunneling splittings

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Cartesian coupled coherent states simulations: Ne_nBr₂ dissociation as a test case

Stewart K. Reed; Maykel L. González-Martínez; Jesús Rubayo-Soneira; Dmitrii V. Shalashilin

J. Chem. Phys. 134, 054110 (2011) https://doi.org/10.1063/1.3532407

Abstract

View articletitled, Cartesian coupled coherent states simulations: NenBr2 dissociation as a test case

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Implementation of the analytic energy gradient for the combined time-dependent density functional theory/effective fragment potential method: Application to excited-state molecular dynamics simulations

Noriyuki Minezawa (嶺澤範行); Nuwan De Silva; Federico Zahariev; Mark S. Gordon (強首領真空)

J. Chem. Phys. 134, 054111 (2011) https://doi.org/10.1063/1.3523578

Abstract

View articletitled, Implementation of the analytic energy gradient for the combined time-dependent density functional theory/effective fragment potential method: Application to excited-state molecular dynamics simulations

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Maximum likelihood-based analysis of single-molecule photon arrival trajectories

Marta Hajdziona; Andrzej Molski

J. Chem. Phys. 134, 054112 (2011) https://doi.org/10.1063/1.3544494

Abstract

View articletitled, Maximum likelihood-based analysis of single-molecule photon arrival trajectories

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Explicitly time-dependent coupled cluster singles doubles calculations of laser-driven many-electron dynamics

Christian Huber; Tillmann Klamroth

J. Chem. Phys. 134, 054113 (2011) https://doi.org/10.1063/1.3530807

Abstract

View articletitled, Explicitly time-dependent coupled cluster singles doubles calculations of laser-driven many-electron dynamics

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A water-swap reaction coordinate for the calculation of absolute protein–ligand binding free energies

Christopher J. Woods; Maturos Malaisree; Supot Hannongbua; Adrian J. Mulholland

J. Chem. Phys. 134, 054114 (2011) https://doi.org/10.1063/1.3519057

Abstract

View articletitled, A water-swap reaction coordinate for the calculation of absolute protein–ligand binding free energies

Supplementary Material

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Variational second order density matrix study of |$\mathrm{F_3^-}$| $F_{3}^{-}$ ⁠: Importance of subspace constraints for size-consistency

Helen van Aggelen; Brecht Verstichel; Patrick Bultinck; Dimitri Van Neck; Paul W. Ayers; David L. Cooper

J. Chem. Phys. 134, 054115 (2011) https://doi.org/10.1063/1.3532409

Abstract

View articletitled, Variational second order density matrix study of |$\mathrm{F_3^-}$|<math xmlns="http://www.w3.org/1998/Math/MathML"><msubsup xmlns=""><mi mathvariant="normal">F</mi><mn>3</mn><mo>−</mo></msubsup></math>⁠: Importance of subspace constraints for size-consistency

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Efficient time-dependent density functional theory approximations for hybrid density functionals: Analytical gradients and parallelization

Taras Petrenko; Simone Kossmann; Frank Neese

J. Chem. Phys. 134, 054116 (2011) https://doi.org/10.1063/1.3533441

Abstract

View articletitled, Efficient time-dependent density functional theory approximations for hybrid density functionals: Analytical gradients and parallelization

Supplementary Material

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A quantum propagator for path-integral simulations of rigid molecules

Eva G. Noya; Carlos Vega; Carl McBride

J. Chem. Phys. 134, 054117 (2011) https://doi.org/10.1063/1.3544214

Abstract

View articletitled, A quantum propagator for path-integral simulations of rigid molecules

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Tensor decomposition in post-Hartree–Fock methods. I. Two-electron integrals and MP2

Udo Benedikt; Alexander A. Auer; Mike Espig; Wolfgang Hackbusch

J. Chem. Phys. 134, 054118 (2011) https://doi.org/10.1063/1.3514201

Abstract

View articletitled, Tensor decomposition in post-Hartree–Fock methods. I. Two-electron integrals and MP2

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Vibrational coupled cluster response theory: A general implementation

Peter Seidler; Manuel Sparta; Ove Christiansen

J. Chem. Phys. 134, 054119 (2011) https://doi.org/10.1063/1.3536499

Abstract

View articletitled, Vibrational coupled cluster response theory: A general implementation

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Freezing of Lennard-Jones-type fluids

Sergey A. Khrapak; Manis Chaudhuri; Gregor E. Morfill

J. Chem. Phys. 134, 054120 (2011) https://doi.org/10.1063/1.3552948

Abstract

View articletitled, Freezing of Lennard-Jones-type fluids

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Transition from patchlike to clusterlike inhomogeneity arising from hydrogen bonding in water

Dorota Swiatla-Wojcik; Joanna Szala-Bilnik

J. Chem. Phys. 134, 054121 (2011) https://doi.org/10.1063/1.3552950

Abstract

View articletitled, Transition from patchlike to clusterlike inhomogeneity arising from hydrogen bonding in water

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The spin-free analogue of Mukherjee's state-specific multireference coupled cluster theory

Dipayan Datta; Debashis Mukherjee

J. Chem. Phys. 134, 054122 (2011) https://doi.org/10.1063/1.3537740

Abstract

View articletitled, The spin-free analogue of Mukherjee's state-specific multireference coupled cluster theory

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Calculation of spin-current densities using gauge-including atomic orbitals

Stefan Taubert; Dage Sundholm; Jonas Jusélius

J. Chem. Phys. 134, 054123 (2011) https://doi.org/10.1063/1.3549567

Abstract

View articletitled, Calculation of spin-current densities using gauge-including atomic orbitals

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Statistical approaches to forcefield calibration and prediction uncertainty in molecular simulation

Fabien Cailliez; Pascal Pernot

J. Chem. Phys. 134, 054124 (2011) https://doi.org/10.1063/1.3545069

Abstract

View articletitled, Statistical approaches to forcefield calibration and prediction uncertainty in molecular simulation

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A regionally contracted multireference configuration interaction method: General theory and results of an incremental version

Sophie Hoyau; Daniel Maynau; Jean-Paul Malrieu

J. Chem. Phys. 134, 054125 (2011) https://doi.org/10.1063/1.3533777

Abstract

View articletitled, A regionally contracted multireference configuration interaction method: General theory and results of an incremental version

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Using nonproduct quadrature grids to solve the vibrational Schrödinger equation in 12D

Gustavo Avila; Tucker Carrington, Jr.

J. Chem. Phys. 134, 054126 (2011) https://doi.org/10.1063/1.3549817

Abstract

View articletitled, Using nonproduct quadrature grids to solve the vibrational Schrödinger equation in 12D

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Adaptive temperature-accelerated dynamics

Yunsic Shim; Jacques G. Amar

J. Chem. Phys. 134, 054127 (2011) https://doi.org/10.1063/1.3541823

Abstract

View articletitled, Adaptive temperature-accelerated dynamics

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Assessment of the ΔSCF density functional theory approach for electronic excitations in organic dyes

Tim Kowalczyk; Shane R. Yost; Troy Van Voorhis

J. Chem. Phys. 134, 054128 (2011) https://doi.org/10.1063/1.3530801

Abstract

View articletitled, Assessment of the ΔSCF density functional theory approach for electronic excitations in organic dyes

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

Chloroacetone photodissociation at 193 nm and the subsequent dynamics of the CH₃C(O)CH₂ radical—an intermediate formed in the OH + allene reaction en route to CH₃ + ketene

Bridget W. Alligood; Benjamin L. FitzPatrick; David E. Szpunar; Laurie J. Butler

J. Chem. Phys. 134, 054301 (2011) https://doi.org/10.1063/1.3525465

Abstract

View articletitled, Chloroacetone photodissociation at 193 nm and the subsequent dynamics of the CH3C(O)CH2 radical—an intermediate formed in the OH + allene reaction en route to CH3 + ketene

Supplementary Material

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Computational studies of the x-ray scattering properties of laser aligned stilbene

Andrea Debnarova; Simone Techert; Stefan Schmatz

J. Chem. Phys. 134, 054302 (2011) https://doi.org/10.1063/1.3523569

Abstract

View articletitled, Computational studies of the x-ray scattering properties of laser aligned stilbene

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Highly accurate determination of the electron affinity of |${\rm SF}_{6}$| ${SF}_{6}$ and analysis of structure and photodetachment spectrum of |${\rm SF}^{-}_{6}$| ${SF}_{6}^{-}$

Wolfgang Eisfeld

J. Chem. Phys. 134, 054303 (2011) https://doi.org/10.1063/1.3544213

Abstract

View articletitled, Highly accurate determination of the electron affinity of |${\rm SF}_{6}$|<math xmlns="http://www.w3.org/1998/Math/MathML"><msub xmlns=""><mi> SF </mi><mn>6</mn></msub></math> and analysis of structure and photodetachment spectrum of |${\rm SF}^{-}_{6}$|<math xmlns="http://www.w3.org/1998/Math/MathML"><msubsup xmlns=""><mrow><mi> SF </mi></mrow><mn>6</mn><mo>−</mo></msubsup></math>

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Electric deflection of rotating molecules

E. Gershnabel; I. Sh. Averbukh

J. Chem. Phys. 134, 054304 (2011) https://doi.org/10.1063/1.3535600

Abstract

View articletitled, Electric deflection of rotating molecules

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Bond dissociation of the dipeptide dialanine and its derivative alanine anhydride induced by low energy electrons

Elahe Alizadeh; David Gschliesser; Peter Bartl; Michaela Hager; Achim Edtbauer; Violaine Vizcaino; Andreas Mauracher; Michael Probst; Tilmann D. Märk; Sylwia Ptasińska; Nigel J. Mason; Stephan Denifl; Paul Scheier

J. Chem. Phys. 134, 054305 (2011) https://doi.org/10.1063/1.3544217

Abstract

View articletitled, Bond dissociation of the dipeptide dialanine and its derivative alanine anhydride induced by low energy electrons

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Structure evolution of gold cluster anions between the planar and cage structures by isoelectronic substitution: Au_n⁻ (n = 13–15) and MAu_n⁻ (n = 12–14; M = Ag, Cu)

Rhitankar Pal; Lei-Ming Wang; Wei Huang; Lai-Sheng Wang; Xiao Cheng Zeng

J. Chem. Phys. 134, 054306 (2011) https://doi.org/10.1063/1.3533443

Abstract

View articletitled, Structure evolution of gold cluster anions between the planar and cage structures by isoelectronic substitution: Aun− (n = 13–15) and MAun− (n = 12–14; M = Ag, Cu)

Supplementary Material

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Ab initio chemical kinetics for reactions of ClO with Cl₂O₂ isomers

R. S. Zhu; M. C. Lin

J. Chem. Phys. 134, 054307 (2011) https://doi.org/10.1063/1.3541353

Abstract

View articletitled, Ab initio chemical kinetics for reactions of ClO with Cl2O2 isomers

Supplementary Material

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Photoelectron spectroscopic study of the E⊗e Jahn–Teller effect in the presence of a tunable spin–orbit interaction. I. Photoionization dynamics of methyl iodide and rotational fine structure of CH₃I⁺ and CD₃I⁺

M. Grütter; J. M. Michaud; F. Merkt

J. Chem. Phys. 134, 054308 (2011) https://doi.org/10.1063/1.3547548

Abstract

View articletitled, Photoelectron spectroscopic study of the E⊗e Jahn–Teller effect in the presence of a tunable spin–orbit interaction. I. Photoionization dynamics of methyl iodide and rotational fine structure of CH3I+ and CD3I+

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Spectral identification of diffuse resonances in H₂ above the n = 2 dissociation limit

T. I. Ivanov; C. A. de Lange; W. Ubachs

J. Chem. Phys. 134, 054309 (2011) https://doi.org/10.1063/1.3544300

Abstract

View articletitled, Spectral identification of diffuse resonances in H2 above the n = 2 dissociation limit

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Infrared spectroscopy of ionized corannulene in the gas phase

Héctor Alvaro Galué; Corey A. Rice; Jeffrey D. Steill; Jos Oomens

J. Chem. Phys. 134, 054310 (2011) https://doi.org/10.1063/1.3540661

Abstract

View articletitled, Infrared spectroscopy of ionized corannulene in the gas phase

Supplementary Material

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Theoretical studies of the N₂O van der Waals dimer: Ab initio potential energy surface, intermolecular vibrations and rotational transition frequencies

Limin Zheng; Yunpeng Lu; Soo-Ying Lee; Hong Fu; Minghui Yang

J. Chem. Phys. 134, 054311 (2011) https://doi.org/10.1063/1.3523984

Abstract

View articletitled, Theoretical studies of the N2O van der Waals dimer: Ab initio potential energy surface, intermolecular vibrations and rotational transition frequencies

Supplementary Material

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NO⁺ formation pathways in dissociation of N₂O⁺ ions at the C²Σ⁺ state revealed from threshold photoelectron–photoion coincidence velocity imaging

Xiaofeng Tang; Mingli Niu; Xiaoguo Zhou; Shilin Liu; Fuyi Liu; Xiaobin Shan; Liusi Sheng

J. Chem. Phys. 134, 054312 (2011) https://doi.org/10.1063/1.3549130

Abstract

View articletitled, NO+ formation pathways in dissociation of N2O+ ions at the C2Σ+ state revealed from threshold photoelectron–photoion coincidence velocity imaging

Supplementary Material

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Conformationally selective photodissociation dynamics of propanal cation

Hongli Tao; Lei Shen; Myung Hwa Kim; Arthur G. Suits; Todd J. Martinez

J. Chem. Phys. 134, 054313 (2011) https://doi.org/10.1063/1.3540659

Abstract

View articletitled, Conformationally selective photodissociation dynamics of propanal cation

Supplementary Material

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Mg₂H₂: New insight on the Mg–Mg bonding and spectroscopic study

V. Brites; M. Guitou; C. Léonard

J. Chem. Phys. 134, 054314 (2011) https://doi.org/10.1063/1.3533962

Abstract

View articletitled, Mg2H2: New insight on the Mg–Mg bonding and spectroscopic study

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Dynamic (hyper)polarizabilities of the ozone molecule: Coupled cluster calculations including vibrational corrections

Emílio S. Naves; Marcos A. Castro; Tertius L. Fonseca

J. Chem. Phys. 134, 054315 (2011) https://doi.org/10.1063/1.3552072

Abstract

View articletitled, Dynamic (hyper)polarizabilities of the ozone molecule: Coupled cluster calculations including vibrational corrections

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Unraveling the spectroscopy of coupled intramolecular tunneling modes: A study of double proton transfer in the formic-acetic acid complex

Michael C. D. Tayler; Bin Ouyang; Brian J. Howard

J. Chem. Phys. 134, 054316 (2011) https://doi.org/10.1063/1.3528688

Abstract

View articletitled, Unraveling the spectroscopy of coupled intramolecular tunneling modes: A study of double proton transfer in the formic-acetic acid complex

Supplementary Material

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Hydrogen bond and halogen bond inside the carbon nanotube

Weizhou Wang; Donglai Wang; Yu Zhang; Baoming Ji; Anmin Tian

J. Chem. Phys. 134, 054317 (2011) https://doi.org/10.1063/1.3549572

Abstract

View articletitled, Hydrogen bond and halogen bond inside the carbon nanotube

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Photoelectron and computational studies of the copper-nucleoside anionic complexes, Cu^–(cytidine) and Cu^–(uridine)

Xiang Li; Yeon-Jae Ko; Haopeng Wang; Kit H. Bowen; Alfredo Guevara-García; Ana Martínez

J. Chem. Phys. 134, 054318 (2011) https://doi.org/10.1063/1.3553202

Abstract

View articletitled, Photoelectron and computational studies of the copper-nucleoside anionic complexes, Cu–(cytidine) and Cu–(uridine)

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

Ultrafast spectroscopy and coherent acoustic phonons of Au–Ag core–shell nanorods

Li Wang; Ayaka Kiya; Yoshifumi Okuno; Yasuro Niidome; Naoto Tamai

J. Chem. Phys. 134, 054501 (2011) https://doi.org/10.1063/1.3533235

Abstract

View articletitled, Ultrafast spectroscopy and coherent acoustic phonons of Au–Ag core–shell nanorods

Supplementary Material

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Generalizations of the Fuoss approximation for ion pairing

P. Zhu; X. You; L. R. Pratt; K. D. Papadopoulos

J. Chem. Phys. 134, 054502 (2011) https://doi.org/10.1063/1.3544680

Abstract

View articletitled, Generalizations of the Fuoss approximation for ion pairing

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Electronic structure of three-dimensional isotropic quantum dots by four-component relativistic coupled cluster methods

Hana Yakobi; Ephraim Eliav; Uzi Kaldor

J. Chem. Phys. 134, 054503 (2011) https://doi.org/10.1063/1.3533778

Abstract

View articletitled, Electronic structure of three-dimensional isotropic quantum dots by four-component relativistic coupled cluster methods

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Equilibrium equation of state of a hard sphere binary mixture at very large densities using replica exchange Monte Carlo simulations

Gerardo Odriozola; Ludovic Berthier

J. Chem. Phys. 134, 054504 (2011) https://doi.org/10.1063/1.3541248

Abstract

View articletitled, Equilibrium equation of state of a hard sphere binary mixture at very large densities using replica exchange Monte Carlo simulations

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Dynamics of hard sphere suspensions using dynamic light scattering and X-ray photon correlation spectroscopy: Dynamics and scaling of the intermediate scattering function

V. A. Martinez; J. H. J. Thijssen; F. Zontone; W. van Megen; G. Bryant

J. Chem. Phys. 134, 054505 (2011) https://doi.org/10.1063/1.3525101

Abstract

View articletitled, Dynamics of hard sphere suspensions using dynamic light scattering and X-ray photon correlation spectroscopy: Dynamics and scaling of the intermediate scattering function

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Experimental and computational study of crystalline formic acid composed of the higher-energy conformer

Mikko Hakala; Kseniya Marushkevich; Leonid Khriachtchev; Keijo Hämäläinen; Markku Räsänen

J. Chem. Phys. 134, 054506 (2011) https://doi.org/10.1063/1.3533955

Abstract

View articletitled, Experimental and computational study of crystalline formic acid composed of the higher-energy conformer

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Interaction potential and infrared absorption of endohedral H₂ in C₆₀

Min Ge; U. Nagel; D. Hüvonen; T. Rõõm; S. Mamone; M. H. Levitt; M. Carravetta; Y. Murata; K. Komatsu; J. Y.-C. Chen; N. J. Turro

J. Chem. Phys. 134, 054507 (2011) https://doi.org/10.1063/1.3535598

Abstract

View articletitled, Interaction potential and infrared absorption of endohedral H2 in C60

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Effect of polarization on the solubility of gases in molten salts

Jean-Pierre Simonin

J. Chem. Phys. 134, 054508 (2011) https://doi.org/10.1063/1.3544374

Abstract

View articletitled, Effect of polarization on the solubility of gases in molten salts

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Ground state of small mixed helium and spin-polarized tritium clusters: A quantum Monte Carlo study

P. Stipanović; L. Vranješ Markić; J. Boronat; B. Kežić

J. Chem. Phys. 134, 054509 (2011) https://doi.org/10.1063/1.3530837

Abstract

View articletitled, Ground state of small mixed helium and spin-polarized tritium clusters: A quantum Monte Carlo study

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Beyond quantum microcanonical statistics

Barbara Fresch; Giorgio J. Moro

J. Chem. Phys. 134, 054510 (2011) https://doi.org/10.1063/1.3544218

Abstract

View articletitled, Beyond quantum microcanonical statistics

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Thermodynamic analysis of nucleation in confined space: Generalized Gibbs approach

Jürn W. P. Schmelzer; Alexander S. Abyzov

J. Chem. Phys. 134, 054511 (2011) https://doi.org/10.1063/1.3548870

Abstract

View articletitled, Thermodynamic analysis of nucleation in confined space: Generalized Gibbs approach

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Water dynamics in small reverse micelles in two solvents: Two-dimensional infrared vibrational echoes with two-dimensional background subtraction

Emily E. Fenn; Daryl B. Wong; M. D. Fayer

J. Chem. Phys. 134, 054512 (2011) https://doi.org/10.1063/1.3532542

Abstract

View articletitled, Water dynamics in small reverse micelles in two solvents: Two-dimensional infrared vibrational echoes with two-dimensional background subtraction

Supplementary Material

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Orientational correlations in two-dimensional liquid crystals studied by molecular dynamics simulation

Go Watanabe; Jun-Ichi Saito; Nobuyuki Kato; Yuka Tabe

J. Chem. Phys. 134, 054513 (2011) https://doi.org/10.1063/1.3536519

Abstract

View articletitled, Orientational correlations in two-dimensional liquid crystals studied by molecular dynamics simulation

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Self-consistent equations governing the dynamics of nonequilibrium colloidal systems

Shuang-Liang Zhao; Jianzhong Wu

J. Chem. Phys. 134, 054514 (2011) https://doi.org/10.1063/1.3537972

Abstract

View articletitled, Self-consistent equations governing the dynamics of nonequilibrium colloidal systems

Supplementary Material

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Surfaces, Interfaces, and Materials

Photoemission study of praseodymia in its highest oxidation state: The necessity of in situ plasma treatment

A. Schaefer; S. Gevers; V. Zielasek; T. Schroeder; J. Falta; J. Wollschläger; M. Bäumer

J. Chem. Phys. 134, 054701 (2011) https://doi.org/10.1063/1.3516953

Abstract

View articletitled, Photoemission study of praseodymia in its highest oxidation state: The necessity of in situ plasma treatment

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A molecular dynamics study of ethanol–water hydrogen bonding in binary structure I clathrate hydrate with CO₂

Saman Alavi; Ryo Ohmura; John A. Ripmeester

J. Chem. Phys. 134, 054702 (2011) https://doi.org/10.1063/1.3548868

Abstract

View articletitled, A molecular dynamics study of ethanol–water hydrogen bonding in binary structure I clathrate hydrate with CO2

Supplementary Material

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The role of temperature in nucleation processes

J. H. ter Horst; D. Bedeaux; S. Kjelstrup

J. Chem. Phys. 134, 054703 (2011) https://doi.org/10.1063/1.3544689

Abstract

View articletitled, The role of temperature in nucleation processes

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Catalytic activity of Pd ensembles over Au(111) surface for CO oxidation: A first-principles study

D. W. Yuan; Z. R. Liu; J. H. Chen

J. Chem. Phys. 134, 054704 (2011) https://doi.org/10.1063/1.3551617

Abstract

View articletitled, Catalytic activity of Pd ensembles over Au(111) surface for CO oxidation: A first-principles study

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Charge transfer dynamics of model charge transfer centers of a multicenter water splitting dye complex on rutile TiO₂(110)

Matthew Weston; Andrew J. Britton; James N. O’Shea

J. Chem. Phys. 134, 054705 (2011) https://doi.org/10.1063/1.3549573

Abstract

View articletitled, Charge transfer dynamics of model charge transfer centers of a multicenter water splitting dye complex on rutile TiO2(110)

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Charge regulation and ionic screening of patchy surfaces

N. Boon; R. van Roij

J. Chem. Phys. 134, 054706 (2011) https://doi.org/10.1063/1.3533279

Abstract

View articletitled, Charge regulation and ionic screening of patchy surfaces

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In situ optical microspectroscopy approach for the study of metal transport in dielectrics via temperature- and time-dependent plasmonics: Ag nanoparticles in SiO₂ films

José A. Jiménez; Mariana Sendova

J. Chem. Phys. 134, 054707 (2011) https://doi.org/10.1063/1.3537736

Abstract

View articletitled, In situ optical microspectroscopy approach for the study of metal transport in dielectrics via temperature- and time-dependent plasmonics: Ag nanoparticles in SiO2 films

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Bias effects on the electronic spectrum of a molecular bridge

Heidi Phillips; Alexander Prociuk; Barry D. Dunietz

J. Chem. Phys. 134, 054708 (2011) https://doi.org/10.1063/1.3531695

Abstract

View articletitled, Bias effects on the electronic spectrum of a molecular bridge

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Polymers and Complex Systems

Theoretical study on tethered polymers with explicit grafting points in Θ-solvent

Tongchuan Suo; Dadong Yan

J. Chem. Phys. 134, 054901 (2011) https://doi.org/10.1063/1.3549911

Abstract

View articletitled, Theoretical study on tethered polymers with explicit grafting points in Θ-solvent

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Nonequilibrium simulations of filled polymer networks: Searching for the origins of reinforcement and nonlinearity

Guido Raos; Mosè Casalegno

J. Chem. Phys. 134, 054902 (2011) https://doi.org/10.1063/1.3537971

Abstract

View articletitled, Nonequilibrium simulations of filled polymer networks: Searching for the origins of reinforcement and nonlinearity

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Spin-filter and Fano antiresonant effect in conductance through a zigzaglike polymer device: Nonequilibrium Green's function approach

Hua-Hua Fu; Kai-Lun Yao

J. Chem. Phys. 134, 054903 (2011) https://doi.org/10.1063/1.3548651

Abstract

View articletitled, Spin-filter and Fano antiresonant effect in conductance through a zigzaglike polymer device: Nonequilibrium Green's function approach

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Study of the structure and dynamics of poly(vinyl pyrrolidone) by molecular dynamics simulations validated by quasielastic neutron scattering and x-ray diffraction experiments

Rémi Busselez; Arantxa Arbe; Fernando Alvarez; Juan Colmenero; Bernhard Frick

J. Chem. Phys. 134, 054904 (2011) https://doi.org/10.1063/1.3533771

Abstract

View articletitled, Study of the structure and dynamics of poly(vinyl pyrrolidone) by molecular dynamics simulations validated by quasielastic neutron scattering and x-ray diffraction experiments

Supplementary Material

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Charged colloid-polymer mixtures: A study on electrostatic depletion attraction

M. Peláez-Fernández; A. Moncho-Jordá; J. Callejas-Fernández

J. Chem. Phys. 134, 054905 (2011) https://doi.org/10.1063/1.3552952

Abstract

View articletitled, Charged colloid-polymer mixtures: A study on electrostatic depletion attraction

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Mesophase formation in two-component cylindrical bottlebrush polymers

Igor Erukhimovich; Panagiotis E. Theodorakis; Wolfgang Paul; Kurt Binder

J. Chem. Phys. 134, 054906 (2011) https://doi.org/10.1063/1.3537978

Abstract

View articletitled, Mesophase formation in two-component cylindrical bottlebrush polymers

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Vibronic line shapes of PTCDA oligomers in helium nanodroplets

Jan Roden; Alexander Eisfeld; Matthieu Dvořák; Oliver Bünermann; Frank Stienkemeier

J. Chem. Phys. 134, 054907 (2011) https://doi.org/10.1063/1.3526749

Abstract

View articletitled, Vibronic line shapes of PTCDA oligomers in helium nanodroplets

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Biological Molecules, Biopolymers, and Biological Systems

Solvent-free coarse-grained lipid model for large-scale simulations

Hiroshi Noguchi

J. Chem. Phys. 134, 055101 (2011) https://doi.org/10.1063/1.3541246

Abstract

View articletitled, Solvent-free coarse-grained lipid model for large-scale simulations

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Analyzing the components of the free-energy landscape in a calcium selective ion channel by Widom's particle insertion method

Dezső Boda; Janhavi Giri; Douglas Henderson; Bob Eisenberg; Dirk Gillespie

J. Chem. Phys. 134, 055102 (2011) https://doi.org/10.1063/1.3532937

Abstract

View articletitled, Analyzing the components of the free-energy landscape in a calcium selective ion channel by Widom's particle insertion method

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Hydration of hydrophobic biological porphyrins

T. R. Cuya Guizado; S. R. W. Louro; C. Anteneodo

J. Chem. Phys. 134, 055103 (2011) https://doi.org/10.1063/1.3544376

Abstract

View articletitled, Hydration of hydrophobic biological porphyrins

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Hydrophobic hydration of tert-butyl alcohol studied by Brillouin light and inelastic ultraviolet scattering

L. Lupi; L. Comez; C. Masciovecchio; A. Morresi; M. Paolantoni; P. Sassi; F. Scarponi; D. Fioretto

J. Chem. Phys. 134, 055104 (2011) https://doi.org/10.1063/1.3529014

Abstract

View articletitled, Hydrophobic hydration of tert-butyl alcohol studied by Brillouin light and inelastic ultraviolet scattering

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Entropy and enthalpy convergence of hydrophobic solvation beyond the hard-sphere limit

Felix Sedlmeier; Dominik Horinek; Roland R. Netz

J. Chem. Phys. 134, 055105 (2011) https://doi.org/10.1063/1.3530585

Abstract

View articletitled, Entropy and enthalpy convergence of hydrophobic solvation beyond the hard-sphere limit

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Domain formation in membranes with quenched protein obstacles: Lateral heterogeneity and the connection to universality classes

T. Fischer; R. L. C. Vink

J. Chem. Phys. 134, 055106 (2011) https://doi.org/10.1063/1.3530587

Abstract

View articletitled, Domain formation in membranes with quenched protein obstacles: Lateral heterogeneity and the connection to universality classes

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Protein folding in a reverse micelle environment: The role of confinement and dehydration

Anna Victoria Martinez; Susan C. DeSensi; Laura Dominguez; Eva Rivera; John E. Straub

J. Chem. Phys. 134, 055107 (2011) https://doi.org/10.1063/1.3545982

Abstract

View articletitled, Protein folding in a reverse micelle environment: The role of confinement and dehydration

Supplementary Material

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Clusters in strong polyelectrolyte solutions in the condensation theory approach

Angelo Perico; Arnaldo Rapallo

J. Chem. Phys. 134, 055108 (2011) https://doi.org/10.1063/1.3533276

Abstract

View articletitled, Clusters in strong polyelectrolyte solutions in the condensation theory approach

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On the proper calculation of electrostatic interactions in solid-supported bilayer systems

In-Chul Yeh; Anders Wallqvist

J. Chem. Phys. 134, 055109 (2011) https://doi.org/10.1063/1.3548836

Abstract

View articletitled, On the proper calculation of electrostatic interactions in solid-supported bilayer systems

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Human aquaporin 4 gating dynamics in dc and ac electric fields: A molecular dynamics study

J.-A. Garate; Niall J. English; J. M. D. MacElroy

J. Chem. Phys. 134, 055110 (2011) https://doi.org/10.1063/1.3529428

Abstract

View articletitled, Human aquaporin 4 gating dynamics in dc and ac electric fields: A molecular dynamics study

Supplementary Material

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LETTERS TO THE EDITOR

Notes

Note: A simple picture of subdiffusive polymer motion from stochastic simulations

Pawel Gniewek; Andrzej Kolinski

J. Chem. Phys. 134, 056101 (2011) https://doi.org/10.1063/1.3552233

Abstract

View articletitled, Note: A simple picture of subdiffusive polymer motion from stochastic simulations

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Comments

Comment on “Neutron scattering study of the dynamics of the polymer melt under nanoscopic confinement” [J. Chem. Phys. 131, 174901 (2009)]

Rainer Kimmich; Nail Fatkullin

J. Chem. Phys. 134, 057101 (2011) https://doi.org/10.1063/1.3532077

Extract

View articletitled, Comment on “Neutron scattering study of the dynamics of the polymer melt under nanoscopic confinement” [J. Chem. Phys. 131, 174901 (2009)]

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Errata

Publisher's Note: “Density, structure, and dynamics of water: The effect of van der Waals interactions” [J. Chem. Phys. 134, 024516 (2011)]

Jue Wang; G. Román-Pérez; Jose M. Soler; Emilio Artacho; M.-V. Fernández-Serra

J. Chem. Phys. 134, 059901 (2011) https://doi.org/10.1063/1.3553376

Extract

View articletitled, Publisher's Note: “Density, structure, and dynamics of water: The effect of van der Waals interactions” [J. Chem. Phys. 134, 024516 (2011)]

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Publisher's Note: “Prediction of a structural transition in the hard disk fluid” [J. Chem. Phys. 133, 164507 (2010)]

Jarosław Piasecki; Piotr Szymczak; John J. Kozak

J. Chem. Phys. 134, 059902 (2011) https://doi.org/10.1063/1.3552177

Extract

View articletitled, Publisher's Note: “Prediction of a structural transition in the hard disk fluid” [J. Chem. Phys. 133, 164507 (2010)]

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Erratum: “Conditions for one-photon coherent phase control in isolated and open quantum systems” [J. Chem. Phys. 133, 151101 (2010)]

Michael Spanner; Carlos A. Arango; Paul Brumer

J. Chem. Phys. 134, 059903 (2011) https://doi.org/10.1063/1.3549578

Extract

View articletitled, Erratum: “Conditions for one-photon coherent phase control in isolated and open quantum systems” [J. Chem. Phys. 133, 151101 (2010)]

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Publisher's Note: “A simple methodology for analyzing association effects on response functions via Monte Carlo simulations” [J. Chem. Phys. 134, 014512 (2011)]

P. Gómez-Álvarez; A. Dopazo-Paz; L. Romaní; D. González-Salgado

J. Chem. Phys. 134, 059904 (2011) https://doi.org/10.1063/1.3553023

Extract

View articletitled, Publisher's Note: “A simple methodology for analyzing association effects on response functions via Monte Carlo simulations” [J. Chem. Phys. 134, 014512 (2011)]

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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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