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Volume 144, Issue 22

14 June 2016

All Issues

ISSN 0021-9606

EISSN 1089-7690

In this Issue

PERSPECTIVES
COMMUNICATIONS
ARTICLES
LETTERS TO THE EDITOR
- Comments
- Errata

PERSPECTIVES

Perspective: Fundamental aspects of time-dependent density functional theory

Neepa T. Maitra

J. Chem. Phys. 144, 220901 (2016) https://doi.org/10.1063/1.4953039

Abstract

View articletitled, Perspective: Fundamental aspects of time-dependent density functional theory

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CHORUS

COMMUNICATIONS

Communication: Electron diffraction of ferrocene in superfluid helium droplets

Jie Zhang; Yunteng He; Wei Kong

J. Chem. Phys. 144, 221101 (2016) https://doi.org/10.1063/1.4953250

Abstract

View articletitled, Communication: Electron diffraction of ferrocene in superfluid helium droplets

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Communication: Importance of rotationally inelastic processes in low-energy Penning ionization of CHF₃

Justin Jankunas; Krzysztof Jachymski; Michał Hapka; Andreas Osterwalder

J. Chem. Phys. 144, 221102 (2016) https://doi.org/10.1063/1.4953908

Abstract

View articletitled, Communication: Importance of rotationally inelastic processes in low-energy Penning ionization of CHF3

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ARTICLES

Theoretical Methods and Algorithms

Optimization of an exchange-correlation density functional for water

Michelle Fritz; Marivi Fernández-Serra; José M. Soler

J. Chem. Phys. 144, 224101 (2016) https://doi.org/10.1063/1.4953081

Abstract

View articletitled, Optimization of an exchange-correlation density functional for water

Supplementary Material

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Non-equilibrium simulations of thermally induced electric fields in water

P. Wirnsberger; D. Fijan; A. Šarić; M. Neumann; C. Dellago; D. Frenkel

J. Chem. Phys. 144, 224102 (2016) https://doi.org/10.1063/1.4953036

Abstract

View articletitled, Non-equilibrium simulations of thermally induced electric fields in water

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Permutation invariant potential energy surfaces for polyatomic reactions using atomistic neural networks

Brian Kolb; Bin Zhao; Jun Li; Bin Jiang; Hua Guo

J. Chem. Phys. 144, 224103 (2016) https://doi.org/10.1063/1.4953560

Abstract

View articletitled, Permutation invariant potential energy surfaces for polyatomic reactions using atomistic neural networks

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CHORUS

A reference-modified density functional theory: An application to solvation free-energy calculations for a Lennard-Jones solution

Tomonari Sumi; Yutaka Maruyama; Ayori Mitsutake; Kenichiro Koga

J. Chem. Phys. 144, 224104 (2016) https://doi.org/10.1063/1.4953191

Abstract

View articletitled, A reference-modified density functional theory: An application to solvation free-energy calculations for a Lennard-Jones solution

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An alternative realization of the exact non-Markovian stochastic Schrödinger equation

Kai Song; Linze Song; Qiang Shi

J. Chem. Phys. 144, 224105 (2016) https://doi.org/10.1063/1.4953244

Abstract

View articletitled, An alternative realization of the exact non-Markovian stochastic Schrödinger equation

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LoFEx — A local framework for calculating excitation energies: Illustrations using RI-CC2 linear response theory

Pablo Baudin; Kasper Kristensen

J. Chem. Phys. 144, 224106 (2016) https://doi.org/10.1063/1.4953360

Abstract

View articletitled, LoFEx — A local framework for calculating excitation energies: Illustrations using RI-CC2 linear response theory

Supplementary Material

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Determining polarizable force fields with electrostatic potentials from quantum mechanical linear response theory

Hao Wang; Weitao Yang

J. Chem. Phys. 144, 224107 (2016) https://doi.org/10.1063/1.4953558

Abstract

View articletitled, Determining polarizable force fields with electrostatic potentials from quantum mechanical linear response theory

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Accelerating rejection-based simulation of biochemical reactions with bounded acceptance probability

Vo Hong Thanh; Corrado Priami; Roberto Zunino

J. Chem. Phys. 144, 224108 (2016) https://doi.org/10.1063/1.4953559

Abstract

View articletitled, Accelerating rejection-based simulation of biochemical reactions with bounded acceptance probability

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Wave packet dynamics in the optimal superadiabatic approximation

V. Betz; B. D. Goddard; U. Manthe

J. Chem. Phys. 144, 224109 (2016) https://doi.org/10.1063/1.4953577

Abstract

View articletitled, Wave packet dynamics in the optimal superadiabatic approximation

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Composite electron propagator methods for calculating ionization energies

Manuel Díaz-Tinoco; O. Dolgounitcheva; V. G. Zakrzewski; J. V. Ortiz

J. Chem. Phys. 144, 224110 (2016) https://doi.org/10.1063/1.4953666

Abstract

View articletitled, Composite electron propagator methods for calculating ionization energies

Supplementary Material

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Advanced Experimental Techniques

NMR longitudinal relaxation enhancement in metal halides by heteronuclear polarization exchange during magic-angle spinning

Anna A. Shmyreva; Majid Safdari; István Furó; Sergey V. Dvinskikh

J. Chem. Phys. 144, 224201 (2016) https://doi.org/10.1063/1.4953540

Abstract

View articletitled, NMR longitudinal relaxation enhancement in metal halides by heteronuclear polarization exchange during magic-angle spinning

Supplementary Material

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Atoms, Molecules, and Clusters

Stereodynamics in NO(X) + Ar inelastic collisions

M. Brouard; H. Chadwick; S. D. S. Gordon; B. Hornung; B. Nichols; F. J. Aoiz; S. Stolte

J. Chem. Phys. 144, 224301 (2016) https://doi.org/10.1063/1.4952649

Abstract

View articletitled, Stereodynamics in NO(X) + Ar inelastic collisions

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Solvation of carbonaceous molecules by para-H₂ and ortho-D₂ clusters. I. Polycyclic aromatic hydrocarbons

F. Calvo; E. Yurtsever

J. Chem. Phys. 144, 224302 (2016) https://doi.org/10.1063/1.4952957

Abstract

View articletitled, Solvation of carbonaceous molecules by para-H2 and ortho-D2 clusters. I. Polycyclic aromatic hydrocarbons

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The relaxation matrix for symmetric tops with inversion symmetry. I. Effects of line coupling on self-broadened ν₁ and pure rotational bands of NH₃

Q. Ma; C. Boulet

J. Chem. Phys. 144, 224303 (2016) https://doi.org/10.1063/1.4952995

Abstract

View articletitled, The relaxation matrix for symmetric tops with inversion symmetry. I. Effects of line coupling on self-broadened ν1 and pure rotational bands of NH3

Supplementary Material

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CHORUS

The relaxation matrix for symmetric tops with inversion symmetry. II. Line mixing effects in the ν₁ band of NH₃

C. Boulet; Q. Ma

J. Chem. Phys. 144, 224304 (2016) https://doi.org/10.1063/1.4952996

Abstract

View articletitled, The relaxation matrix for symmetric tops with inversion symmetry. II. Line mixing effects in the ν1 band of NH3

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CHORUS

Optical properties of graphene nanoflakes: Shape matters

Candela Mansilla Wettstein; Franco P. Bonafé; M. Belén Oviedo; Cristián G. Sánchez

J. Chem. Phys. 144, 224305 (2016) https://doi.org/10.1063/1.4953172

Abstract

View articletitled, Optical properties of graphene nanoflakes: Shape matters

Supplementary Material

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Stepwise formation of H₃O⁺(H₂O)_n in an ion drift tube: Empirical effective temperature of association/dissociation reaction equilibrium in an electric field

Yoichi Nakai; Hiroshi Hidaka; Naoki Watanabe; Takao M. Kojima

J. Chem. Phys. 144, 224306 (2016) https://doi.org/10.1063/1.4953416

Abstract

View articletitled, Stepwise formation of H3O+(H2O)n in an ion drift tube: Empirical effective temperature of association/dissociation reaction equilibrium in an electric field

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Collision-induced rotational excitation in N $_{2}^{+} (^{2} Σ_{g}^{+}, v =) – Ar$ ⁠: Comparison of computations and experiment

Oliver T. Unke; Juan Carlos Castro-Palacio; Raymond J. Bemish; Markus Meuwly

J. Chem. Phys. 144, 224307 (2016) https://doi.org/10.1063/1.4951697

Abstract

View articletitled, Collision-induced rotational excitation in N<math xmlns="http://www.w3.org/1998/Math/MathML"> <msubsup xmlns=""> <mrow></mrow> <mrow> <mn>2</mn> </mrow> <mrow> <mo>+</mo> </mrow> </msubsup> <mrow xmlns=""> <mo>(</mo> <msup> <mrow> <mtext></mtext> </mrow> <mrow> <mn>2</mn> </mrow> </msup> <msubsup> <mrow> <mi mathvariant="normal">Σ</mi> </mrow> <mrow> <mi>g</mi> </mrow> <mrow> <mo>+</mo> </mrow> </msubsup> <mo>,</mo> <mi mathvariant="normal">v</mi> <mo>=</mo> <mn></mn> <mo>)</mo> </mrow> <mtext xmlns="">–</mtext> <mi mathvariant="normal" xmlns="">Ar</mi> </math>⁠: Comparison of computations and experiment

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Multiple adsorption of molecular oxygen on small Au/Pd cationic clusters at finite temperature. A van der Waals density functional study

Eva María Fernández; Luis Carlos Balbás

J. Chem. Phys. 144, 224308 (2016) https://doi.org/10.1063/1.4953556

Abstract

View articletitled, Multiple adsorption of molecular oxygen on small Au/Pd cationic clusters at finite temperature. A van der Waals density functional study

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Dissociative electron attachment to the radiosensitizing chemotherapeutic agent hydroxyurea

S. E. Huber; M. A. Śmiałek; K. Tanzer; S. Denifl

J. Chem. Phys. 144, 224309 (2016) https://doi.org/10.1063/1.4953579

Abstract

View articletitled, Dissociative electron attachment to the radiosensitizing chemotherapeutic agent hydroxyurea

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Anharmonic modeling of the conformation-specific IR spectra of ethyl, n-propyl, and n-butylbenzene

Daniel P. Tabor; Daniel M. Hewett; Sebastian Bocklitz; Joseph A. Korn; Anthony J. Tomaine; Arun K. Ghosh; Timothy S. Zwier; Edwin L. Sibert, III

J. Chem. Phys. 144, 224310 (2016) https://doi.org/10.1063/1.4953181

Abstract

View articletitled, Anharmonic modeling of the conformation-specific IR spectra of ethyl, n-propyl, and n-butylbenzene

Supplementary Material

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CHORUS

A photoelectron spectroscopic and computational study of the o-dicarbadodecaborane parent anion

Xinxing Zhang (张新星); Kit Bowen

J. Chem. Phys. 144, 224311 (2016) https://doi.org/10.1063/1.4953773

Abstract

View articletitled, A photoelectron spectroscopic and computational study of the o-dicarbadodecaborane parent anion

Supplementary Material

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Liquids, Glasses, and Crystals

Corresponding-states behavior of a dipolar model fluid with variable dispersion interactions and its relevance to the anomalies of hydrogen fluoride

Volker C. Weiss; Frédéric Leroy

J. Chem. Phys. 144, 224501 (2016) https://doi.org/10.1063/1.4953365

Abstract

View articletitled, Corresponding-states behavior of a dipolar model fluid with variable dispersion interactions and its relevance to the anomalies of hydrogen fluoride

Supplementary Material

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Tetrahedrality and hydrogen bonds in water

Eszter Székely; Imre K. Varga; András Baranyai

J. Chem. Phys. 144, 224502 (2016) https://doi.org/10.1063/1.4953555

Abstract

View articletitled, Tetrahedrality and hydrogen bonds in water

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Anomalous diffusion and non-monotonic relaxation processes in Ge-Se liquids

Can Yildirim; Jean-Yves Raty; Matthieu Micoulaut

J. Chem. Phys. 144, 224503 (2016) https://doi.org/10.1063/1.4953077

Abstract

View articletitled, Anomalous diffusion and non-monotonic relaxation processes in Ge-Se liquids

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Comparing two tetraalkylammonium ionic liquids. I. Liquid phase structure

Thamires A. Lima; Vitor H. Paschoal; Luiz F. O. Faria; Mauro C. C. Ribeiro; Carlos Giles

J. Chem. Phys. 144, 224504 (2016) https://doi.org/10.1063/1.4953414

Abstract

View articletitled, Comparing two tetraalkylammonium ionic liquids. I. Liquid phase structure

Supplementary Material

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Comparing two tetraalkylammonium ionic liquids. II. Phase transitions

Thamires A. Lima; Vitor H. Paschoal; Luiz F. O. Faria; Mauro C. C. Ribeiro; Fabio F. Ferreira; Fanny N. Costa; Carlos Giles

J. Chem. Phys. 144, 224505 (2016) https://doi.org/10.1063/1.4953415

Abstract

View articletitled, Comparing two tetraalkylammonium ionic liquids. II. Phase transitions

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The super- and sub-critical effects for dielectric constant in diethyl ether

Aleksandra Drozd-Rzoska; Sylwester J. Rzoska

J. Chem. Phys. 144, 224506 (2016) https://doi.org/10.1063/1.4953616

Abstract

View articletitled, The super- and sub-critical effects for dielectric constant in diethyl ether

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Surfaces, Interfaces, and Materials

A molecular dynamics study of local pressures and interfacial tensions of SDS micelles and dodecane droplets in water

Masahiro Kitabata; Kazushi Fujimoto; Noriyuki Yoshii; Susumu Okazaki

J. Chem. Phys. 144, 224701 (2016) https://doi.org/10.1063/1.4953405

Abstract

View articletitled, A molecular dynamics study of local pressures and interfacial tensions of SDS micelles and dodecane droplets in water

Supplementary Material

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Polymers and Soft Matter

Emerging activity in bilayered dispersions with wake-mediated interactions

Jörg Bartnick; Andreas Kaiser; Hartmut Löwen; Alexei V. Ivlev

J. Chem. Phys. 144, 224901 (2016) https://doi.org/10.1063/1.4953225

Abstract

View articletitled, Emerging activity in bilayered dispersions with wake-mediated interactions

Supplementary Material

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Control globular structure formation of a copolymer chain through inverse design

Xi Yang; Zhong-Yuan Lu

J. Chem. Phys. 144, 224902 (2016) https://doi.org/10.1063/1.4953576

Abstract

View articletitled, Control globular structure formation of a copolymer chain through inverse design

Supplementary Material

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Biological Molecules and Networks

Comparative atomic-scale hydration of the ceramide and phosphocholine headgroup in solution and bilayer environments

Richard J. Gillams; Christian D. Lorenz; Sylvia E. McLain

J. Chem. Phys. 144, 225101 (2016) https://doi.org/10.1063/1.4952444

Abstract

View articletitled, Comparative atomic-scale hydration of the ceramide and phosphocholine headgroup in solution and bilayer environments

Supplementary Material

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Potential disruption of protein-protein interactions by graphene oxide

Mei Feng; Hongsuk Kang; Zaixing Yang; Binquan Luan; Ruhong Zhou

J. Chem. Phys. 144, 225102 (2016) https://doi.org/10.1063/1.4953562

Abstract

View articletitled, Potential disruption of protein-protein interactions by graphene oxide

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LETTERS TO THE EDITOR

Comments

Comment on “Static correlations functions and domain walls in glass-forming liquids: The case of a sandwich geometry” [J. Chem. Phys. 138, 12A509 (2013)]

Vincent Krakoviack

J. Chem. Phys. 144, 227101 (2016) https://doi.org/10.1063/1.4953614

Abstract

View articletitled, Comment on “Static correlations functions and domain walls in glass-forming liquids: The case of a sandwich geometry” [J. Chem. Phys. 138, 12A509 (2013)]

Supplementary Material

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Response to “Comment on ‘Static correlations functions and domain walls in glass-forming liquids: The case of a sandwich geometry”’ [J. Chem. Phys. 144, 227101 (2016)]

Giacomo Gradenigo; Roberto Trozzo; Andrea Cavagna; Tomas S. Grigera

J. Chem. Phys. 144, 227102 (2016) https://doi.org/10.1063/1.4953615

Extract

View articletitled, Response to “Comment on ‘Static correlations functions and domain walls in glass-forming liquids: The case of a sandwich geometry”’ [J. Chem. Phys. 144, 227101 (2016)]

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Errata

Erratum: “Computation of virial coefficients from integral equations” [J. Chem. Phys. 142, 214110 (2015)]

Cheng Zhang; Chun-Liang Lai; B. Montgomery Pettitt

J. Chem. Phys. 144, 229901 (2016) https://doi.org/10.1063/1.4953659

Extract

View articletitled, Erratum: “Computation of virial coefficients from integral equations” [J. Chem. Phys. 142, 214110 (2015)]

Supplementary Material

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Erratum: “The polymerization of actin: Structural changes from small-angle neutron scattering” [J. Chem. Phys. 123, 154904 (2005)]

Alexander I. Norman; Robert Ivkov; Jeffrey G. Forbes; Sandra C. Greer

J. Chem. Phys. 144, 229902 (2016) https://doi.org/10.1063/1.4953362

Extract

View articletitled, Erratum: “The polymerization of actin: Structural changes from small-angle neutron scattering” [J. Chem. Phys. 123, 154904 (2005)]

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CHORUS

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Issues

PERSPECTIVES

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

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Errata

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