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Volume 137, Issue 14

14 October 2012

All Issues

ISSN 0021-9606

EISSN 1089-7690

In this Issue

COMMUNICATIONS
ARTICLES
LETTERS TO THE EDITOR
- Notes
- Errata

COMMUNICATIONS

Communication: Direct determination of triple-point coexistence through cell model simulation

Vincent R. Heng; Michael Nayhouse; Marquis Crose; Anh Tran; G. Orkoulas

J. Chem. Phys. 137, 141101 (2012) https://doi.org/10.1063/1.4758698

Abstract

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Communication: An obligatory glass surface

S. Ashtekar; D. Nguyen; K. Zhao; J. Lyding; W. H. Wang; M. Gruebele

J. Chem. Phys. 137, 141102 (2012) https://doi.org/10.1063/1.4757975

Abstract

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ARTICLES

Theoretical Methods and Algorithms

Local unitary transformation method for large-scale two-component relativistic calculations. II. Extension to two-electron Coulomb interaction

Junji Seino; Hiromi Nakai

J. Chem. Phys. 137, 144101 (2012) https://doi.org/10.1063/1.4757263

Abstract

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New implementation of the configuration-based multi-reference second order perturbation theory

Yibo Lei; Yubin Wang; Huixian Han; Qi Song; Bingbing Suo; Zhenyi Wen

J. Chem. Phys. 137, 144102 (2012) https://doi.org/10.1063/1.4757264

Abstract

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Bayesian uncertainty quantification and propagation in molecular dynamics simulations: A high performance computing framework

Panagiotis Angelikopoulos; Costas Papadimitriou; Petros Koumoutsakos

J. Chem. Phys. 137, 144103 (2012) https://doi.org/10.1063/1.4757266

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Theoretical study of vapor-liquid homogeneous nucleation using stability analysis of a macroscopic phase

Bernardo Carreón-Calderón

J. Chem. Phys. 137, 144104 (2012) https://doi.org/10.1063/1.4757384

Abstract

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Inferring bulk self-assembly properties from simulations of small systems with multiple constituent species and small systems in the grand canonical ensemble

Thomas E. Ouldridge

J. Chem. Phys. 137, 144105 (2012) https://doi.org/10.1063/1.4757267

Abstract

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Self-consistent phonons revisited. I. The role of thermal versus quantum fluctuations on structural transitions in large Lennard-Jones clusters

Ionuţ Georgescu; Vladimir A. Mandelshtam

J. Chem. Phys. 137, 144106 (2012) https://doi.org/10.1063/1.4754819

Abstract

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Non-Markovian reduced dynamics based upon a hierarchical effective-mode representation

Irene Burghardt; Rocco Martinazzo; Keith H. Hughes

J. Chem. Phys. 137, 144107 (2012) https://doi.org/10.1063/1.4752078

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Building band structures for long finite chains in presence of an electric field

Jorge Vargas; Michael Springborg

J. Chem. Phys. 137, 144108 (2012) https://doi.org/10.1063/1.4757118

Abstract

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Advanced Experimental Techniques

Observation of proximities between spin-1/2 and quadrupolar nuclei: Which heteronuclear dipolar recoupling method is preferable?

X. Lu; O. Lafon; J. Trébosc; G. Tricot; L. Delevoye; F. Méar; L. Montagne; J. P. Amoureux

J. Chem. Phys. 137, 144201 (2012) https://doi.org/10.1063/1.4753987

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Atoms, Molecules, and Clusters

Optical absorbance of doped Si quantum dots calculated by time-dependent density functional theory with partial electronic self-interaction corrections

H. Freitag; M. G. Mavros; D. A. Micha

J. Chem. Phys. 137, 144301 (2012) https://doi.org/10.1063/1.4755995

Abstract

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Photofragment translational spectroscopy of CH₃I at 225 nm—with the high excitation of the symmetric stretch vibration of CH₃ fragment

Lili Hu; Zhimin Zhou; Changwu Dong; Lijuan Zhang; Yikui Du; Min Cheng; Qihe Zhu

J. Chem. Phys. 137, 144302 (2012) https://doi.org/10.1063/1.4757019

Abstract

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A new method to derive electronegativity from resonant inelastic x-ray scattering

S. Carniato; L. Journel; R. Guillemin; M. N. Piancastelli; W. C. Stolte; D. W. Lindle; M. Simon

J. Chem. Phys. 137, 144303 (2012) https://doi.org/10.1063/1.4757065

Abstract

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High-resolution photoelectron spectroscopy of linear ← bent polyatomic photodetachment transitions: The electron affinity of CS₂

S. J. Cavanagh; S. T. Gibson; B. R. Lewis

J. Chem. Phys. 137, 144304 (2012) https://doi.org/10.1063/1.4757726

Abstract

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The infrared spectrum of HOOH⁺ trapped in solid neon

Warren E. Thompson; Catherine L. Lugez; Marilyn E. Jacox

J. Chem. Phys. 137, 144305 (2012) https://doi.org/10.1063/1.4757389

Abstract

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Vibrational modes of methane in the structure H clathrate hydrate from ab initio molecular dynamics simulation

Masaki Hiratsuka; Ryo Ohmura; Amadeu K. Sum; Kenji Yasuoka

J. Chem. Phys. 137, 144306 (2012) https://doi.org/10.1063/1.4757914

Abstract

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Electronic effects on the melting of small gallium clusters

K. G. Steenbergen; D. Schebarchov; N. Gaston

J. Chem. Phys. 137, 144307 (2012) https://doi.org/10.1063/1.4757420

Abstract

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Liquids, Glasses, and Crystals

A computational investigation of the phase behavior and capillary sublimation of water confined between nanoscale hydrophobic plates

Andrew L. Ferguson; Nicolás Giovambattista; Peter J. Rossky; Athanassios Z. Panagiotopoulos; Pablo G. Debenedetti

J. Chem. Phys. 137, 144501 (2012) https://doi.org/10.1063/1.4755750

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Experimental studies of Debye-like process and structural relaxation in mixtures of 2-ethyl-1-hexanol and 2-ethyl-1-hexyl bromide

M. Preuß; C. Gainaru; T. Hecksher; S. Bauer; J. C. Dyre; R. Richert; R. Böhmer

J. Chem. Phys. 137, 144502 (2012) https://doi.org/10.1063/1.4755754

Abstract

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Eigen-like hydrated protons traveling with a local distortion through the water nanotube in new molecular porous crystals {[M^III(H₂bim)₃](TMA)·20H₂O}_n (M = Co, Rh, Ru)

Hiroshi Matsui; Makoto Tadokoro

J. Chem. Phys. 137, 144503 (2012) https://doi.org/10.1063/1.4757974

Abstract

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Towards a microscopic description of the free-energy landscape of water

Diego Prada-Gracia; Roman Shevchuk; Peter Hamm; Francesco Rao

J. Chem. Phys. 137, 144504 (2012) https://doi.org/10.1063/1.4755746

Abstract

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Pseudo hard-sphere potential for use in continuous molecular-dynamics simulation of spherical and chain molecules

J. Jover; A. J. Haslam; A. Galindo; G. Jackson; E. A. Müller

J. Chem. Phys. 137, 144505 (2012) https://doi.org/10.1063/1.4754275

Abstract

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Effect of pressure on the ionic conductivity of Li⁺ and Cl⁻ ions in water

Srinivasa R. Varanasi; Parveen Kumar; Yashonath Subramanian

J. Chem. Phys. 137, 144506 (2012) https://doi.org/10.1063/1.4756909

Abstract

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Surfaces, Interfaces, and Materials

Modified Shepard interpolation of gas-surface potential energy surfaces with strict plane group symmetry and translational periodicity

Terry J. Frankcombe; Michael A. Collins; Dong H. Zhang

J. Chem. Phys. 137, 144701 (2012) https://doi.org/10.1063/1.4757149

Abstract

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Local chemical potential and pressure tensor in inhomogeneous nanoconfined fluids

Hossein Eslami; Nargess Mehdipour

J. Chem. Phys. 137, 144702 (2012) https://doi.org/10.1063/1.4757016

Abstract

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Imprinting substrate structures onto a nematic liquid crystal

Manuel Greschek; Keith E. Gubbins; Martin Schoen

J. Chem. Phys. 137, 144703 (2012) https://doi.org/10.1063/1.4757391

Abstract

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Conformational transitions of weak polyacids grafted to nanoparticles

S. A. Barr; A. Z. Panagiotopoulos

J. Chem. Phys. 137, 144704 (2012) https://doi.org/10.1063/1.4757284

Abstract

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Polymers and Soft Matter

A Wang-Landau study of a lattice model for lipid bilayer self-assembly

Lili Gai; Katie A. Maerzke; Peter T. Cummings; Clare McCabe

J. Chem. Phys. 137, 144901 (2012) https://doi.org/10.1063/1.4754536

Abstract

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Theory of photoferroelectric response in SmC* liquids

Miloš Knežević; Mark Warner

J. Chem. Phys. 137, 144902 (2012) https://doi.org/10.1063/1.4757386

Abstract

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Translocation dynamics of freely jointed Lennard-Jones chains into adsorbing pores

Christopher J. Rasmussen; Aleksey Vishnyakov; Alexander V. Neimark

J. Chem. Phys. 137, 144903 (2012) https://doi.org/10.1063/1.4754632

Abstract

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Wrapping transition and wrapping-mediated interactions for discrete binding along an elastic filament: An exact solution

David S. Dean; Thomas C. Hammant; Ronald R. Horgan; Ali Naji; Rudolf Podgornik

J. Chem. Phys. 137, 144904 (2012) https://doi.org/10.1063/1.4757392

Abstract

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Modeling the formation of ordered nano-assemblies comprised by dendrimers and linear polyelectrolytes: The role of Coulombic interactions

E. Eleftheriou; K. Karatasos

J. Chem. Phys. 137, 144905 (2012) https://doi.org/10.1063/1.4757666

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Crawling of a driven adherent membrane

A. Baumgaertner

J. Chem. Phys. 137, 144906 (2012) https://doi.org/10.1063/1.4757664

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Biological Molecules and Networks

Water plays an important role in osmolyte-induced hairpin structure change: A molecular dynamics simulation study

Qiang Shao; Yi Qin Gao

J. Chem. Phys. 137, 145101 (2012) https://doi.org/10.1063/1.4757419

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Phospholipid bilayer relaxation dynamics as revealed by the pulsed electron-electron double resonance of spin labels

V. N. Syryamina; S. A. Dzuba

J. Chem. Phys. 137, 145102 (2012) https://doi.org/10.1063/1.4757385

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Diffusion and interactions of carbon dioxide and oxygen in the vicinity of the active site of Rubisco: Molecular dynamics and quantum chemical studies

Morad M. El-Hendawy; José-Antonio Garate; Niall J. English; Stephen O’Reilly; Damian A. Mooney

J. Chem. Phys. 137, 145103 (2012) https://doi.org/10.1063/1.4757021

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β-sheet propensity controls the kinetic pathways and morphologies of seeded peptide aggregation

Alex Morriss-Andrews; Giovanni Bellesia; Joan-Emma Shea

J. Chem. Phys. 137, 145104 (2012) https://doi.org/10.1063/1.4755748

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Coarse-grained Brownian dynamics simulations of protein translocation through nanopores

Po-Hsien Lee; Volkhard Helms; Tihamér Geyer

J. Chem. Phys. 137, 145105 (2012) https://doi.org/10.1063/1.4757265

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LETTERS TO THE EDITOR

Notes

Note: Free energy calculations for atomic solids through the Einstein crystal/molecule methodology using GROMACS and LAMMPS

J. L. Aragones; C. Valeriani; C. Vega

J. Chem. Phys. 137, 146101 (2012) https://doi.org/10.1063/1.4758700

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Errata

Erratum: “Grid inhomogeneous solvation theory: Hydration structure and thermodynamics of the miniature receptor cucurbit[7]uril” [J. Chem. Phys. 137, 044101 (2012)]

Crystal N. Nguyen; Tom Kurtzman Young; Michael K. Gilson

J. Chem. Phys. 137, 149901 (2012) https://doi.org/10.1063/1.4751113

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Publisher's Note: “Wettability of pristine and alkyl-functionalized graphane” [J. Chem. Phys. 137, 034707 (2012)]

Davide Vanzo; Dusan Bratko; Alenka Luzar

J. Chem. Phys. 137, 149902 (2012) https://doi.org/10.1063/1.4748268

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Issues

COMMUNICATIONS

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

LETTERS TO THE EDITOR

Notes

Errata

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