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COMMUNICATIONS

Communication: Some critical features of the potential energy surface for the Cl + H₂O → HCl + OH forward and reverse reactions

Yundong Guo; Meiling Zhang; Yaoming Xie; Henry F. Schaefer, III

J. Chem. Phys. 139, 041101 (2013) https://doi.org/10.1063/1.4816278

Abstract

View articletitled, Communication: Some critical features of the potential energy surface for the Cl + H2O → HCl + OH forward and reverse reactions

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Communication: Fundamental equation of state correlation with hybrid data sets

G. Rutkai; M. Thol; R. Lustig; R. Span; J. Vrabec

J. Chem. Phys. 139, 041102 (2013) https://doi.org/10.1063/1.4817203

Abstract

View articletitled, Communication: Fundamental equation of state correlation with hybrid data sets

Supplementary Material

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Communication: Long-range angular correlations in liquid water

Yu Liu; Jianzhong Wu

J. Chem. Phys. 139, 041103 (2013) https://doi.org/10.1063/1.4817321

Abstract

View articletitled, Communication: Long-range angular correlations in liquid water

Supplementary Material

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ARTICLES

Theoretical Methods and Algorithms

The multi-configuration self-consistent field method within a polarizable embedded framework

Erik Donovan Hedegård; Nanna H. List; Hans Jørgen Aagaard Jensen; Jacob Kongsted

J. Chem. Phys. 139, 044101 (2013) https://doi.org/10.1063/1.4811835

Abstract

View articletitled, The multi-configuration self-consistent field method within a polarizable embedded framework

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Higher-order kinetic expansion of quantum dissipative dynamics: Mapping quantum networks to kinetic networks

Jianlan Wu; Jianshu Cao

J. Chem. Phys. 139, 044102 (2013) https://doi.org/10.1063/1.4812781

Abstract

View articletitled, Higher-order kinetic expansion of quantum dissipative dynamics: Mapping quantum networks to kinetic networks

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Qualitative change of character of dispersive interaction with intermolecular distance

Johannes Haslmayr; Thomas Renger

J. Chem. Phys. 139, 044103 (2013) https://doi.org/10.1063/1.4813501

Abstract

View articletitled, Qualitative change of character of dispersive interaction with intermolecular distance

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A novel Gaussian Binning (1GB) analysis of vibrational state distributions in highly excited |${\rm H}_\text{2}$| $H_{2}$ O from reactive quenching of OH* by |${\rm H}_\text{2}$| $H_{2}$

Riccardo Conte; Bina Fu; Eugene Kamarchik; Joel M. Bowman

J. Chem. Phys. 139, 044104 (2013) https://doi.org/10.1063/1.4816277

Abstract

View articletitled, A novel Gaussian Binning (1GB) analysis of vibrational state distributions in highly excited |${\rm H}_\text{2}$|<math xmlns="http://www.w3.org/1998/Math/MathML"><msub xmlns=""><mi mathvariant="normal">H</mi><mtext>2</mtext></msub></math>O from reactive quenching of OH* by |${\rm H}_\text{2}$|<math xmlns="http://www.w3.org/1998/Math/MathML"><msub xmlns=""><mi mathvariant="normal">H</mi><mtext>2</mtext></msub></math>

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Adaptive single replica multiple state transition interface sampling

Wei-Na Du; Peter G. Bolhuis

J. Chem. Phys. 139, 044105 (2013) https://doi.org/10.1063/1.4813777

Abstract

View articletitled, Adaptive single replica multiple state transition interface sampling

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Generalized coupling parameter expansion: Application to square well and Lennard-Jones fluids

A. Sai Venkata Ramana

J. Chem. Phys. 139, 044106 (2013) https://doi.org/10.1063/1.4813797

Abstract

View articletitled, Generalized coupling parameter expansion: Application to square well and Lennard-Jones fluids

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Numerical integration of the extended variable generalized Langevin equation with a positive Prony representable memory kernel

Andrew D. Baczewski; Stephen D. Bond

J. Chem. Phys. 139, 044107 (2013) https://doi.org/10.1063/1.4815917

Abstract

View articletitled, Numerical integration of the extended variable generalized Langevin equation with a positive Prony representable memory kernel

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Molecular dynamics study of the pressure-dependent terahertz infrared absorption spectrum of α- and γ-RDX

Andrey Pereverzev; Thomas D. Sewell; Donald L. Thompson

J. Chem. Phys. 139, 044108 (2013) https://doi.org/10.1063/1.4813795

Abstract

View articletitled, Molecular dynamics study of the pressure-dependent terahertz infrared absorption spectrum of α- and γ-RDX

Supplementary Material

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Development of a ReaxFF potential for Pd/O and application to palladium oxide formation

Thomas P. Senftle; Randall J. Meyer; Michael J. Janik; Adri C. T. van Duin

J. Chem. Phys. 139, 044109 (2013) https://doi.org/10.1063/1.4815820

Abstract

View articletitled, Development of a ReaxFF potential for Pd/O and application to palladium oxide formation

Supplementary Material

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Coupled electron-nuclear dynamics: Charge migration and charge transfer initiated near a conical intersection

David Mendive-Tapia; Morgane Vacher; Michael J. Bearpark; Michael A. Robb

J. Chem. Phys. 139, 044110 (2013) https://doi.org/10.1063/1.4815914

Abstract

View articletitled, Coupled electron-nuclear dynamics: Charge migration and charge transfer initiated near a conical intersection

Supplementary Material

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Vibrational solvatochromism: Towards systematic approach to modeling solvation phenomena

Bartosz Błasiak; Hochan Lee; Minhaeng Cho

J. Chem. Phys. 139, 044111 (2013) https://doi.org/10.1063/1.4816041

Abstract

View articletitled, Vibrational solvatochromism: Towards systematic approach to modeling solvation phenomena

Supplementary Material

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Efficient antisymmetrization algorithm for the partially correlated wave functions in the free complement-local Schrödinger equation method

Hiroyuki Nakashima; Hiroshi Nakatsuji

J. Chem. Phys. 139, 044112 (2013) https://doi.org/10.1063/1.4815821

Abstract

View articletitled, Efficient antisymmetrization algorithm for the partially correlated wave functions in the free complement-local Schrödinger equation method

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Energy and shape relaxation in binary atomic systems with realistic quantum cross sections

Reinel Sospedra-Alfonso; Bernie D. Shizgal

J. Chem. Phys. 139, 044113 (2013) https://doi.org/10.1063/1.4816279

Abstract

View articletitled, Energy and shape relaxation in binary atomic systems with realistic quantum cross sections

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General coalescence conditions for the exact wave functions: Higher-order relations for two-particle systems

Yusaku I. Kurokawa; Hiroyuki Nakashima; Hiroshi Nakatsuji

J. Chem. Phys. 139, 044114 (2013) https://doi.org/10.1063/1.4816281

Abstract

View articletitled, General coalescence conditions for the exact wave functions: Higher-order relations for two-particle systems

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Entanglement dynamics of two qubits coupled individually to Ohmic baths

Liwei Duan; Hui Wang; Qing-Hu Chen; Yang Zhao

J. Chem. Phys. 139, 044115 (2013) https://doi.org/10.1063/1.4816122

Abstract

View articletitled, Entanglement dynamics of two qubits coupled individually to Ohmic baths

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A comparison between state-specific and linear-response formalisms for the calculation of vertical electronic transition energy in solution with the CCSD-PCM method

Marco Caricato

J. Chem. Phys. 139, 044116 (2013) https://doi.org/10.1063/1.4816482

Abstract

View articletitled, A comparison between state-specific and linear-response formalisms for the calculation of vertical electronic transition energy in solution with the CCSD-PCM method

Supplementary Material

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Influence of neighboring reactive particles on diffusion-limited reactions

Changsun Eun; Peter M. Kekenes-Huskey; J. Andrew McCammon

J. Chem. Phys. 139, 044117 (2013) https://doi.org/10.1063/1.4816522

Abstract

View articletitled, Influence of neighboring reactive particles on diffusion-limited reactions

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Multireference configuration interaction theory using cumulant reconstruction with internal contraction of density matrix renormalization group wave function

Masaaki Saitow; Yuki Kurashige; Takeshi Yanai

J. Chem. Phys. 139, 044118 (2013) https://doi.org/10.1063/1.4816627

Abstract

View articletitled, Multireference configuration interaction theory using cumulant reconstruction with internal contraction of density matrix renormalization group wave function

Supplementary Material

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Comparison of volume and surface area nonpolar solvation free energy terms for implicit solvent simulations

Michael S. Lee; Mark A. Olson

J. Chem. Phys. 139, 044119 (2013) https://doi.org/10.1063/1.4816641

Abstract

View articletitled, Comparison of volume and surface area nonpolar solvation free energy terms for implicit solvent simulations

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Boundary based on exchange symmetry theory for multilevel simulations. I. Basic theory

Motoyuki Shiga; Marco Masia

J. Chem. Phys. 139, 044120 (2013) https://doi.org/10.1063/1.4816629

Abstract

View articletitled, Boundary based on exchange symmetry theory for multilevel simulations. I. Basic theory

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Atoms, Molecules, and Clusters

Magnetic hollow cages with colossal moments

Menghao Wu; Puru Jena

J. Chem. Phys. 139, 044301 (2013) https://doi.org/10.1063/1.4813022

Abstract

View articletitled, Magnetic hollow cages with colossal moments

Supplementary Material

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Finite size line broadening and superradiance of optical transitions in two dimensional long-range ordered molecular aggregates

Mathias Müller; Alexander Paulheim; Alexander Eisfeld; Moritz Sokolowski

J. Chem. Phys. 139, 044302 (2013) https://doi.org/10.1063/1.4813521

Abstract

View articletitled, Finite size line broadening and superradiance of optical transitions in two dimensional long-range ordered molecular aggregates

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On the electronic structure of the low lying electronic states of vanadium trioxide

Elizabeth M. Y. Lee; Xiaolei Zhu; David R. Yarkony

J. Chem. Phys. 139, 044303 (2013) https://doi.org/10.1063/1.4813232

Abstract

View articletitled, On the electronic structure of the low lying electronic states of vanadium trioxide

Supplementary Material

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Dissipative electron transfer dynamics in mixed valence dimers: Microscopic approach to the solid state problem

Andrew Palii; Cristian Bosch-Serrano; Juan Modesto Clemente-Juan; Eugenio Coronado; Boris Tsukerblat

J. Chem. Phys. 139, 044304 (2013) https://doi.org/10.1063/1.4813855

Abstract

View articletitled, Dissipative electron transfer dynamics in mixed valence dimers: Microscopic approach to the solid state problem

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Field-free orientation by a single-cycle THz pulse: The NaI and IBr molecules

Ze-Yu Zhao; Yong-Chang Han; Yin Huang; Shu-Lin Cong

J. Chem. Phys. 139, 044305 (2013) https://doi.org/10.1063/1.4816121

Abstract

View articletitled, Field-free orientation by a single-cycle THz pulse: The NaI and IBr molecules

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Accurate theoretical study on 18 Λ-S and 50 Ω states of CS in the gas phase: Potential energy curves, spectroscopic parameters, and spin-orbit coupling

Deheng Shi; Xianghong Niu; Jinfeng Sun; Zunlue Zhu

J. Chem. Phys. 139, 044306 (2013) https://doi.org/10.1063/1.4813794

Abstract

View articletitled, Accurate theoretical study on 18 Λ-S and 50 Ω states of CS in the gas phase: Potential energy curves, spectroscopic parameters, and spin-orbit coupling

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Laser initiated reactions in N₂O clusters studied by time-sliced ion velocity imaging technique

Kenji Honma

J. Chem. Phys. 139, 044307 (2013) https://doi.org/10.1063/1.4816008

Abstract

View articletitled, Laser initiated reactions in N2O clusters studied by time-sliced ion velocity imaging technique

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Photoelectron spectroscopy of boron-gold alloy clusters and boron boronyl clusters: B₃Au_n⁻ and B₃(BO)_n⁻ (n = 1, 2)

Qiang Chen; Hui Bai; Hua-Jin Zhai; Si-Dian Li; Lai-Sheng Wang

J. Chem. Phys. 139, 044308 (2013) https://doi.org/10.1063/1.4816010

Abstract

View articletitled, Photoelectron spectroscopy of boron-gold alloy clusters and boron boronyl clusters: B3Aun− and B3(BO)n− (n = 1, 2)

Supplementary Material

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Global ab initio ground-state potential energy surface of N₄

Yuliya Paukku; Ke R. Yang; Zoltan Varga; Donald G. Truhlar

J. Chem. Phys. 139, 044309 (2013) https://doi.org/10.1063/1.4811653

Abstract

View articletitled, Global ab initio ground-state potential energy surface of N4

Supplementary Material

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Structures, energies, and bonding in the water heptamer

Nancy Acelas; Gina Hincapié; Doris Guerra; Jorge David; Albeiro Restrepo

J. Chem. Phys. 139, 044310 (2013) https://doi.org/10.1063/1.4816371

Abstract

View articletitled, Structures, energies, and bonding in the water heptamer

Supplementary Material

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The role of Rydberg states in photoionization of NO₂ and (NO⁺, O⁻) ion pair formation induced by one VUV photon

S. Marggi Poullain; K. Veyrinas; P. Billaud; M. Lebech; Y. J. Picard; R. R. Lucchese; D. Dowek

J. Chem. Phys. 139, 044311 (2013) https://doi.org/10.1063/1.4811713

Abstract

View articletitled, The role of Rydberg states in photoionization of NO2 and (NO+, O−) ion pair formation induced by one VUV photon

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Photoelectron spectroscopy and theoretical study of M(IO₃)₂⁻ (M = H, Li, Na, K): Structural evolution, optical isomers, and hyperhalogen behavior

Gao-Lei Hou; Miao Miao Wu; Hui Wen; Qiang Sun; Xue-Bin Wang; Wei-Jun Zheng

J. Chem. Phys. 139, 044312 (2013) https://doi.org/10.1063/1.4816525

Abstract

View articletitled, Photoelectron spectroscopy and theoretical study of M(IO3)2− (M = H, Li, Na, K): Structural evolution, optical isomers, and hyperhalogen behavior

Supplementary Material

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Jet spectroscopy of buckybowl: Electronic and vibrational structures in the S and S₁ states of triphenylene and sumanene

Sachi Kunishige; Megumi Kawabata; Masaaki Baba; Takaya Yamanaka; Yuki Morita; Shuhei Higashibayashi; Hidehiro Sakurai

J. Chem. Phys. 139, 044313 (2013) https://doi.org/10.1063/1.4816636

Abstract

View articletitled, Jet spectroscopy of buckybowl: Electronic and vibrational structures in the S and S1 states of triphenylene and sumanene

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Liquids, Glasses, and Crystals

Observation of nanophase segregation in LiCl aqueous solutions from transient grating experiments

L. E. Bove; C. Dreyfus; R. Torre; R. M. Pick

J. Chem. Phys. 139, 044501 (2013) https://doi.org/10.1063/1.4813283

Abstract

View articletitled, Observation of nanophase segregation in LiCl aqueous solutions from transient grating experiments

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Path integral Monte Carlo study of quantum-hard sphere solids

Luis M. Sesé

J. Chem. Phys. 139, 044502 (2013) https://doi.org/10.1063/1.4813635

Abstract

View articletitled, Path integral Monte Carlo study of quantum-hard sphere solids

Supplementary Material

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Ultrafast dynamics of liquid water: Frequency fluctuations of the OH stretch and the HOH bend

Sho Imoto; Sotiris S. Xantheas; Shinji Saito

J. Chem. Phys. 139, 044503 (2013) https://doi.org/10.1063/1.4813071

Abstract

View articletitled, Ultrafast dynamics of liquid water: Frequency fluctuations of the OH stretch and the HOH bend

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Length scales and interfacial potentials in ion hydration

Yu Shi; Thomas L. Beck

J. Chem. Phys. 139, 044504 (2013) https://doi.org/10.1063/1.4814070

Abstract

View articletitled, Length scales and interfacial potentials in ion hydration

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Influence of Förster-type energy transfer on the vibrational relaxation of anionic hydration shells

Stephan Lotze; Huib J. Bakker

J. Chem. Phys. 139, 044505 (2013) https://doi.org/10.1063/1.4816370

Abstract

View articletitled, Influence of Förster-type energy transfer on the vibrational relaxation of anionic hydration shells

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How a solute-pump/solvent-probe spectroscopy can reveal structural dynamics: Polarizability response spectra as a two-dimensional solvation spectroscopy

Xiang Sun; Richard M. Stratt

J. Chem. Phys. 139, 044506 (2013) https://doi.org/10.1063/1.4816373

Abstract

View articletitled, How a solute-pump/solvent-probe spectroscopy can reveal structural dynamics: Polarizability response spectra as a two-dimensional solvation spectroscopy

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Structure and properties of sodium aluminosilicate glasses from molecular dynamics simulations

Ye Xiang; Jincheng Du; Morten M. Smedskjaer; John C. Mauro

J. Chem. Phys. 139, 044507 (2013) https://doi.org/10.1063/1.4816378

Abstract

View articletitled, Structure and properties of sodium aluminosilicate glasses from molecular dynamics simulations

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The influence of trehalose on hydrophobic interactions of small nonpolar solute: A molecular dynamics simulation study

Subrata Paul; Sandip Paul

J. Chem. Phys. 139, 044508 (2013) https://doi.org/10.1063/1.4816521

Abstract

View articletitled, The influence of trehalose on hydrophobic interactions of small nonpolar solute: A molecular dynamics simulation study

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Cooperative dynamic and diffusion behavior above and below the dynamical crossover of supercooled water

Germán C. Picasso; David C. Malaspina; Marcelo A. Carignano; Igal Szleifer

J. Chem. Phys. 139, 044509 (2013) https://doi.org/10.1063/1.4816523

Abstract

View articletitled, Cooperative dynamic and diffusion behavior above and below the dynamical crossover of supercooled water

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Linear and nonlinear density response functions for a simple atomic fluid

Benjamin A. Dalton; Kirill S. Glavatskiy; Peter J. Daivis; B. D. Todd; Ian K. Snook

J. Chem. Phys. 139, 044510 (2013) https://doi.org/10.1063/1.4816514

Abstract

View articletitled, Linear and nonlinear density response functions for a simple atomic fluid

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Surfaces, Interfaces, and Materials

Scale effects in the latent heat of melting in nanopores

J.-H. Shin; J.-Y. Parlange; M. R. Deinert

J. Chem. Phys. 139, 044701 (2013) https://doi.org/10.1063/1.4813004

Abstract

View articletitled, Scale effects in the latent heat of melting in nanopores

Supplementary Material

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Ferroelectric mechanism of croconic acid: A first-principles and Monte Carlo study

Yaxuan Cai; Shijun Luo; Zhanwu Zhu; Haoshuang Gu

J. Chem. Phys. 139, 044702 (2013) https://doi.org/10.1063/1.4813500

Abstract

View articletitled, Ferroelectric mechanism of croconic acid: A first-principles and Monte Carlo study

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Charge-induced distortion and stabilization of surface transfer doped porphyrin films

Y. Smets; C. B. Stark; S. Lach; F. Schmitt; C. A. Wright; M. Wanke; L. Ley; C. Ziegler; C. I. Pakes

J. Chem. Phys. 139, 044703 (2013) https://doi.org/10.1063/1.4815978

Abstract

View articletitled, Charge-induced distortion and stabilization of surface transfer doped porphyrin films

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On the Green-Kubo relationship for the liquid-solid friction coefficient

Lydéric Bocquet; Jean-Louis Barrat

J. Chem. Phys. 139, 044704 (2013) https://doi.org/10.1063/1.4816006

Abstract

View articletitled, On the Green-Kubo relationship for the liquid-solid friction coefficient

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Methanol synthesis on ZnO(⁠|$\mathrm{\bm{{000\overline{1}}}}$| $000 \bar{1}$ ⁠). II. Structure, energetics, and vibrational signature of reaction intermediates

Janos Kiss; Johannes Frenzel; Bernd Meyer; Dominik Marx

J. Chem. Phys. 139, 044705 (2013) https://doi.org/10.1063/1.4813404

Abstract

View articletitled, Methanol synthesis on ZnO(⁠|$\mathrm{\bm{{000\overline{1}}}}$|<math xmlns="http://www.w3.org/1998/Math/MathML"><mrow xmlns=""><mn>000</mn><mover><mn>1</mn><mo>̄</mo></mover></mrow></math>⁠). II. Structure, energetics, and vibrational signature of reaction intermediates

Supplementary Material

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Diffusion, adsorption, and desorption of molecular hydrogen on graphene and in graphite

Justin Petucci; Carl LeBlond; Majid Karimi; Gianfranco Vidali

J. Chem. Phys. 139, 044706 (2013) https://doi.org/10.1063/1.4813919

Abstract

View articletitled, Diffusion, adsorption, and desorption of molecular hydrogen on graphene and in graphite

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On the fly first principles study of the classical scattering of an Ar atom from the LiF(100) surface

Asaf Azuri; Eli Pollak

J. Chem. Phys. 139, 044707 (2013) https://doi.org/10.1063/1.4815921

Abstract

View articletitled, On the fly first principles study of the classical scattering of an Ar atom from the LiF(100) surface

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Comparative study of phenol and thiophenol adsorption on Cu(110)

Y. Kitaguchi; S. Habuka; T. Mitsui; H. Okuyama; S. Hatta; T. Aruga

J. Chem. Phys. 139, 044708 (2013) https://doi.org/10.1063/1.4815968

Abstract

View articletitled, Comparative study of phenol and thiophenol adsorption on Cu(110)

Supplementary Material

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Origin of anomalous strain effects on the molecular adsorption on boron-doped graphene

Joongoo Kang; Yong-Hyun Kim; Greg C. Glatzmaier; Su-Huai Wei

J. Chem. Phys. 139, 044709 (2013) https://doi.org/10.1063/1.4816365

Abstract

View articletitled, Origin of anomalous strain effects on the molecular adsorption on boron-doped graphene

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First-principles thermodynamic screening approach to photo-catalytic water splitting with co-catalysts

Harald Oberhofer; Karsten Reuter

J. Chem. Phys. 139, 044710 (2013) https://doi.org/10.1063/1.4816484

Abstract

View articletitled, First-principles thermodynamic screening approach to photo-catalytic water splitting with co-catalysts

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Chirality dependence of quantum thermal transport in carbon nanotubes at low temperatures: A first-principles study

Tomoyuki Hata; Hiroki Kawai; Tatsuhiko Ohto; Koichi Yamashita

J. Chem. Phys. 139, 044711 (2013) https://doi.org/10.1063/1.4816476

Abstract

View articletitled, Chirality dependence of quantum thermal transport in carbon nanotubes at low temperatures: A first-principles study

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Adsorption of hydrogen on the surface and sub-surface of Cu(111)

Kumudu Mudiyanselage; Yixiong Yang; Friedrich M. Hoffmann; Octavio J. Furlong; Jan Hrbek; Michael G. White; Ping Liu; Darío J. Stacchiola

J. Chem. Phys. 139, 044712 (2013) https://doi.org/10.1063/1.4816515

Abstract

View articletitled, Adsorption of hydrogen on the surface and sub-surface of Cu(111)

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Hollow gold nanorectangles: The roles of polarization and substrate

Rachel D. Near; Mostafa A. El-Sayed

J. Chem. Phys. 139, 044713 (2013) https://doi.org/10.1063/1.4812931

Abstract

View articletitled, Hollow gold nanorectangles: The roles of polarization and substrate

Supplementary Material

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First principles study of hydroxyapatite surface

Alexander Slepko; Alexander A. Demkov

J. Chem. Phys. 139, 044714 (2013) https://doi.org/10.1063/1.4813828

Abstract

View articletitled, First principles study of hydroxyapatite surface

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Surface-enhanced Raman spectroscopic studies of the Au-pentacene interface: A combined experimental and theoretical investigation

D. Adil; S. Guha

J. Chem. Phys. 139, 044715 (2013) https://doi.org/10.1063/1.4816817

Abstract

View articletitled, Surface-enhanced Raman spectroscopic studies of the Au-pentacene interface: A combined experimental and theoretical investigation

Supplementary Material

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Proton dynamics in ice VII at high pressures

Y. Finkelstein; R. Moreh

J. Chem. Phys. 139, 044716 (2013) https://doi.org/10.1063/1.4816630

Abstract

View articletitled, Proton dynamics in ice VII at high pressures

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Polymers and Soft Matter

Shape characteristics of equilibrium and non-equilibrium fractal clusters

Marc L. Mansfield; Jack F. Douglas

J. Chem. Phys. 139, 044901 (2013) https://doi.org/10.1063/1.4813020

Abstract

View articletitled, Shape characteristics of equilibrium and non-equilibrium fractal clusters

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Polymer translocation through a gradient channel

Shuang Zhang; Chao Wang; Li-Zhen Sun; Chao-Yang Li; Meng-Bo Luo

J. Chem. Phys. 139, 044902 (2013) https://doi.org/10.1063/1.4815918

Abstract

View articletitled, Polymer translocation through a gradient channel

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Resonance Raman overtones reveal vibrational displacements and dynamics of crystalline and amorphous poly(3-hexylthiophene) chains in fullerene blends

Jian Gao; John K. Grey

J. Chem. Phys. 139, 044903 (2013) https://doi.org/10.1063/1.4815819

Abstract

View articletitled, Resonance Raman overtones reveal vibrational displacements and dynamics of crystalline and amorphous poly(3-hexylthiophene) chains in fullerene blends

Supplementary Material

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Effects of the dipolar interaction on the equilibrium morphologies of a single supramolecular magnetic filament in bulk

Pedro A. Sánchez; Joan J. Cerdà; Tomás Sintes; Christian Holm

J. Chem. Phys. 139, 044904 (2013) https://doi.org/10.1063/1.4815915

Abstract

View articletitled, Effects of the dipolar interaction on the equilibrium morphologies of a single supramolecular magnetic filament in bulk

Supplementary Material

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Modified scaling principle for rotational relaxation in a model for suspensions of rigid rods

Ying-Lung Steve Tse; Hans C. Andersen

J. Chem. Phys. 139, 044905 (2013) https://doi.org/10.1063/1.4816001

Abstract

View articletitled, Modified scaling principle for rotational relaxation in a model for suspensions of rigid rods

Supplementary Material

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Modeling the collective relaxation time of glass-forming polymers at intermediate length scales: Application to polyisobutylene

Juan Colmenero; Fernando Alvarez; Yasmin Khairy; Arantxa Arbe

J. Chem. Phys. 139, 044906 (2013) https://doi.org/10.1063/1.4816127

Abstract

View articletitled, Modeling the collective relaxation time of glass-forming polymers at intermediate length scales: Application to polyisobutylene

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Alteration of gas phase ion polarizabilities upon hydration in high dielectric liquids

Sahin Buyukdagli; T. Ala-Nissila

J. Chem. Phys. 139, 044907 (2013) https://doi.org/10.1063/1.4816011

Abstract

View articletitled, Alteration of gas phase ion polarizabilities upon hydration in high dielectric liquids

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Kinetics of particle wrapping by a vesicle

Stephen Mirigian; Murugappan Muthukumar

J. Chem. Phys. 139, 044908 (2013) https://doi.org/10.1063/1.4813921

Abstract

View articletitled, Kinetics of particle wrapping by a vesicle

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Second-order resummed thermodynamic perturbation theory for central-force associating potential: Multi-patch colloidal models

Y. V. Kalyuzhnyi; B. D. Marshall; W. G. Chapman; P. T. Cummings

J. Chem. Phys. 139, 044909 (2013) https://doi.org/10.1063/1.4816128

Abstract

View articletitled, Second-order resummed thermodynamic perturbation theory for central-force associating potential: Multi-patch colloidal models

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Conformational switching of modified guest chains in polymer brushes

D. Romeis; J.-U. Sommer

J. Chem. Phys. 139, 044910 (2013) https://doi.org/10.1063/1.4816125

Abstract

View articletitled, Conformational switching of modified guest chains in polymer brushes

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Effects of domain morphology on kinetics of fluid phase separation

Sutapa Roy; Subir K. Das

J. Chem. Phys. 139, 044911 (2013) https://doi.org/10.1063/1.4816372

Abstract

View articletitled, Effects of domain morphology on kinetics of fluid phase separation

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Confinement dynamics of a semiflexible chain inside nano-spheres

A. Fathizadeh; Maziar Heidari; B. Eslami-Mossallam; M. R. Ejtehadi

J. Chem. Phys. 139, 044912 (2013) https://doi.org/10.1063/1.4816626

Abstract

View articletitled, Confinement dynamics of a semiflexible chain inside nano-spheres

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Dendritic brushes under theta and poor solvent conditions

Leonidas N. Gergidis; Andreas Kalogirou; Antonios Charalambopoulos; Costas Vlahos

J. Chem. Phys. 139, 044913 (2013) https://doi.org/10.1063/1.4816709

Abstract

View articletitled, Dendritic brushes under theta and poor solvent conditions

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Biological Molecules and Networks

Low absorption state of phycocyanin from Acaryochloris marina antenna system: On the interplay between ionic strength and excitonic coupling

Collins Nganou

J. Chem. Phys. 139, 045101 (2013) https://doi.org/10.1063/1.4813803

Abstract

View articletitled, Low absorption state of phycocyanin from Acaryochloris marina antenna system: On the interplay between ionic strength and excitonic coupling

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Proteins in the electric field near the surface of mica

Anna Starzyk; Marek Cieplak

J. Chem. Phys. 139, 045102 (2013) https://doi.org/10.1063/1.4813854

Abstract

View articletitled, Proteins in the electric field near the surface of mica

Supplementary Material

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Effect of quantum tunneling on single strand breaks in a modeled gas phase cytidine nucleotide induced by low energy electron: A theoretical approach

Renjith Bhaskaran; Manabendra Sarma

J. Chem. Phys. 139, 045103 (2013) https://doi.org/10.1063/1.4815975

Abstract

View articletitled, Effect of quantum tunneling on single strand breaks in a modeled gas phase cytidine nucleotide induced by low energy electron: A theoretical approach

Supplementary Material

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Critical fluctuations in DOPC/DPPC-d₆₂/cholesterol mixtures: ²H magnetic resonance and relaxation

James H. Davis; Latifa Ziani; Miranda L. Schmidt

J. Chem. Phys. 139, 045104 (2013) https://doi.org/10.1063/1.4816366

Abstract

View articletitled, Critical fluctuations in DOPC/DPPC-d62/cholesterol mixtures: 2H magnetic resonance and relaxation

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Scaling analysis of bio-molecular dynamics derived from elastic incoherent neutron scattering experiments

W. Doster; H. Nakagawa; M. S. Appavou

J. Chem. Phys. 139, 045105 (2013) https://doi.org/10.1063/1.4816513

Abstract

View articletitled, Scaling analysis of bio-molecular dynamics derived from elastic incoherent neutron scattering experiments

Supplementary Material

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LETTERS TO THE EDITOR

Notes

Note: The universal relations for the critical point parameters

E. M. Apfelbaum; V. S. Vorob'ev

J. Chem. Phys. 139, 046101 (2013) https://doi.org/10.1063/1.4816526

Abstract

View articletitled, Note: The universal relations for the critical point parameters

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Note: Is it symmetric or not?

John F. Stanton

J. Chem. Phys. 139, 046102 (2013) https://doi.org/10.1063/1.4816766

Abstract

View articletitled, Note: Is it symmetric or not?

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Comments

Comment on “Experimental evidence for excess entropy discontinuities in glass-forming solutions” [J. Chem. Phys.136, 074515 (2012)]

Anatoli Bogdan; Thomas Loerting

J. Chem. Phys. 139, 047101 (2013) https://doi.org/10.1063/1.4812929

Abstract

View articletitled, Comment on “Experimental evidence for excess entropy discontinuities in glass-forming solutions” [J. Chem. Phys.136, 074515 (2012)]

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Response to “Comment on ‘Experimental evidence for excess entropy discontinuities in glass-forming solutions”’ [
J. Chem. Phys.

139
,
047101
(
2013
)]

Daniel M. Lienhard; Bernhard Zobrist; Andreas Zuend; Ulrich K. Krieger; Thomas Peter

J. Chem. Phys. 139, 047102 (2013) https://doi.org/10.1063/1.4812930

Extract

View articletitled, Response to “Comment on ‘Experimental evidence for excess entropy discontinuities in glass-forming solutions”’ [<div class="source">J. Chem. Phys.</div> <div class="volume">139</div>, <div class="fpage">047101</div> (<div class="year">2013</div>)]

Supplementary Material

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Errata

Publisher's Note: “Monte Carlo and theoretical calculations of the first four perturbation coefficients in the high temperature series expansion of the free energy for discrete and core-softened potential models” [J. Chem. Phys. 138, 244115 (2013)]

Shiqi Zhou; J. R. Solana

J. Chem. Phys. 139, 049901 (2013) https://doi.org/10.1063/1.4816674

Extract

View articletitled, Publisher's Note: “Monte Carlo and theoretical calculations of the first four perturbation coefficients in the high temperature series expansion of the free energy for discrete and core-softened potential models” [J. Chem. Phys. 138, 244115 (2013)]

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Erratum: “First principle evaluation of the chiroptical activity of the di-phenyl-diazene derivatives” [J. Chem. Phys. 137, 124307 (2012)]

Enrico Benassi; Stefano Corni

J. Chem. Phys. 139, 049902 (2013) https://doi.org/10.1063/1.4817300

Extract

View articletitled, Erratum: “First principle evaluation of the chiroptical activity of the di-phenyl-diazene derivatives” [J. Chem. Phys. 137, 124307 (2012)]

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Theoretical Methods and Algorithms

Atoms, Molecules, and Clusters

Liquids, Glasses, and Crystals

Surfaces, Interfaces, and Materials

Polymers and Soft Matter

Biological Molecules and Networks

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