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Volume 146, Issue 10

14 March 2017

All Issues

ISSN 0021-9606

EISSN 1089-7690

In this Issue

ANNOUNCEMENTS
COMMUNICATIONS
ARTICLES
LETTERS TO THE EDITOR
- Errata

ANNOUNCEMENTS

Announcement: Top reviewers for The Journal of Chemical Physics 2016

Marsha I. Lester

J. Chem. Phys. 146, 100201 (2017) https://doi.org/10.1063/1.4978399

Extract

View articletitled, Announcement: Top reviewers for The Journal of Chemical Physics 2016

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COMMUNICATIONS

Communication: Nonadditive dielectric susceptibility spectra of associating liquids

S. P. Bierwirth; P. Münzner; T. A. Knapp; C. Gainaru; R. Böhmer

J. Chem. Phys. 146, 101101 (2017) https://doi.org/10.1063/1.4978228

Abstract

View articletitled, Communication: Nonadditive dielectric susceptibility spectra of associating liquids

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ARTICLES

Theoretical Methods and Algorithms

Quartic scaling MP2 for solids: A highly parallelized algorithm in the plane wave basis

In Special Collection: JCP Editors' Choice 2017

Tobias Schäfer; Benjamin Ramberger; Georg Kresse

J. Chem. Phys. 146, 104101 (2017) https://doi.org/10.1063/1.4976937

Abstract

View articletitled, Quartic scaling MP2 for solids: A highly parallelized algorithm in the plane wave basis

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Incremental full configuration interaction

Paul M. Zimmerman

J. Chem. Phys. 146, 104102 (2017) https://doi.org/10.1063/1.4977727

Abstract

View articletitled, Incremental full configuration interaction

Supplementary Material

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Magnetic gaps in organic tri-radicals: From a simple model to accurate estimates

Vincenzo Barone; Ivo Cacelli; Alessandro Ferretti; Giacomo Prampolini

J. Chem. Phys. 146, 104103 (2017) https://doi.org/10.1063/1.4977598

Abstract

View articletitled, Magnetic gaps in organic tri-radicals: From a simple model to accurate estimates

Supplementary Material

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Localization of open-shell molecular orbitals via least change from fragments to molecule

Hongyang Li; Wenjian Liu; Bingbing Suo

J. Chem. Phys. 146, 104104 (2017) https://doi.org/10.1063/1.4977929

Abstract

View articletitled, Localization of open-shell molecular orbitals via least change from fragments to molecule

Supplementary Material

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Using monomer vibrational wavefunctions as contracted basis functions to compute rovibrational levels of an H₂O-atom complex in full dimensionality

Xiao-Gang Wang; Tucker Carrington, Jr.

J. Chem. Phys. 146, 104105 (2017) https://doi.org/10.1063/1.4977179

Abstract

View articletitled, Using monomer vibrational wavefunctions as contracted basis functions to compute rovibrational levels of an H2O-atom complex in full dimensionality

Supplementary Material

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Analytic energy gradient of projected Hartree–Fock within projection after variation

Motoyuki Uejima; Seiichiro Ten-no

J. Chem. Phys. 146, 104106 (2017) https://doi.org/10.1063/1.4978050

Abstract

View articletitled, Analytic energy gradient of projected Hartree–Fock within projection after variation

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Theoretical volume profiles for conformational changes: Application to internal rotation of benzene ring in 1,12-dimethoxy-[12]-paracyclophane

Heather Wiebe; Miranda Louwerse; Noham Weinberg

J. Chem. Phys. 146, 104107 (2017) https://doi.org/10.1063/1.4977732

Abstract

View articletitled, Theoretical volume profiles for conformational changes: Application to internal rotation of benzene ring in 1,12-dimethoxy-[12]-paracyclophane

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Exact exchange with non-orthogonal generalized Wannier functions

Jeff Mountjoy; Michelle Todd; Nicholas J. Mosey

J. Chem. Phys. 146, 104108 (2017) https://doi.org/10.1063/1.4977783

Abstract

View articletitled, Exact exchange with non-orthogonal generalized Wannier functions

Supplementary Material

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First-principles electrostatic potentials for reliable alignment at interfaces and defects

Ravishankar Sundararaman; Yuan Ping

J. Chem. Phys. 146, 104109 (2017) https://doi.org/10.1063/1.4978238

Abstract

View articletitled, First-principles electrostatic potentials for reliable alignment at interfaces and defects

Supplementary Material

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Advanced Experimental Techniques

¹H–²H cross-polarization NMR in fast spinning solids by adiabatic sweeps

Sungsool Wi; Robert Schurko; Lucio Frydman

J. Chem. Phys. 146, 104201 (2017) https://doi.org/10.1063/1.4976980

Abstract

View articletitled, 1H–2H cross-polarization NMR in fast spinning solids by adiabatic sweeps

Supplementary Material

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CHORUS

Significance of symmetry in the nuclear spin Hamiltonian for efficient heteronuclear dipolar decoupling in solid-state NMR: A Floquet description of supercycled rCW schemes

Asif Equbal; Ravi Shankar; Michal Leskes; Shimon Vega; Niels Chr. Nielsen; P. K. Madhu

J. Chem. Phys. 146, 104202 (2017) https://doi.org/10.1063/1.4977738

Abstract

View articletitled, Significance of symmetry in the nuclear spin Hamiltonian for efficient heteronuclear dipolar decoupling in solid-state NMR: A Floquet description of supercycled rCW schemes

Supplementary Material

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FCS experiments to quantify Ca²⁺ diffusion and its interaction with buffers

Lorena Sigaut; Cecilia Villarruel; Silvina Ponce Dawson

J. Chem. Phys. 146, 104203 (2017) https://doi.org/10.1063/1.4977586

Abstract

View articletitled, FCS experiments to quantify Ca2+ diffusion and its interaction with buffers

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Near infrared overtone (v_OH = 2 $\leftarrow$ 0) spectroscopy of Ne–H₂O clusters

Michael P. Ziemkiewicz; Christian Pluetzer; Michael Wojcik; Jérôme Loreau; Ad van der Avoird; David J. Nesbitt

J. Chem. Phys. 146, 104204 (2017) https://doi.org/10.1063/1.4977061

Abstract

View articletitled, Near infrared overtone (vOH = 2 <math xmlns="http://www.w3.org/1998/Math/MathML"><mo mathvariant="bold" xmlns="">←</mo></math> 0) spectroscopy of Ne–H2O clusters

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CHORUS

Atoms, Molecules, and Clusters

Explaining the ${MoVO}_{4}^{-}$ photoelectron spectrum: Rationalization of geometric and electronic structure

Lee M. Thompson; Caroline C. Jarrold; Hrant P. Hratchian

J. Chem. Phys. 146, 104301 (2017) https://doi.org/10.1063/1.4977418

Abstract

View articletitled, Explaining the <math xmlns="http://www.w3.org/1998/Math/MathML"><msubsup xmlns=""><mtext>MoVO</mtext><mn>4</mn><mo>−</mo></msubsup></math> photoelectron spectrum: Rationalization of geometric and electronic structure

Supplementary Material

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CHORUS

Experimental studies of the NaCs 12(0⁺) [7¹Σ⁺] state: Spin-orbit and non-adiabatic interactions and quantum interference in the 12(0⁺) [7¹Σ⁺] and 11(0⁺) $[5^{3} Π_{}]$ emission spectra

C. Faust; J. Jones; J. Huennekens; R. W. Field

J. Chem. Phys. 146, 104302 (2017) https://doi.org/10.1063/1.4976630

Abstract

View articletitled, Experimental studies of the NaCs 12(0+) [71Σ+] state: Spin-orbit and non-adiabatic interactions and quantum interference in the 12(0+) [71Σ+] and 11(0+) <math xmlns="http://www.w3.org/1998/Math/MathML"><mrow xmlns=""><mo stretchy="false">[</mo><mrow><msup><mn>5</mn><mn>3</mn></msup><msub><mi mathvariant="normal">Π</mi><mn></mn></msub></mrow><mo stretchy="false">]</mo></mrow></math> emission spectra

Supplementary Material

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CHORUS

Rotational spectra of two six-membered heterocyclic N-methyl-piperidinol compounds: Conformations by OH rotation, N-methyl inversion, and ring puckering

Javix Thomas; Eric Mariona; Yunjie Xu

J. Chem. Phys. 146, 104303 (2017) https://doi.org/10.1063/1.4977895

Abstract

View articletitled, Rotational spectra of two six-membered heterocyclic N-methyl-piperidinol compounds: Conformations by OH rotation, N-methyl inversion, and ring puckering

Supplementary Material

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Caesium hydride: MS-CASPT2 potential energy curves and $A^{1} Σ^{+} \to X^{1} Σ^{+}$ absorption/emission spectroscopy

Ján Škoviera; Pavel Neogrády; Florent Louis; Michal Pitoňák; Ivan Černušák

J. Chem. Phys. 146, 104304 (2017) https://doi.org/10.1063/1.4978065

Abstract

View articletitled, Caesium hydride: MS-CASPT2 potential energy curves and <math xmlns="http://www.w3.org/1998/Math/MathML"><mrow xmlns=""><mrow><msup><mi>A</mi><mn>1</mn></msup><msup><mi mathvariant="normal">Σ</mi><mo>+</mo></msup></mrow><mo mathvariant="bold">→</mo><mrow><msup><mi>X</mi><mn>1</mn></msup><msup><mi mathvariant="normal">Σ</mi><mo>+</mo></msup></mrow></mrow></math> absorption/emission spectroscopy

Supplementary Material

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Time-resolved observation of interatomic excitation-energy transfer in argon dimers

Tomoya Mizuno; Philipp Cörlin; Tsveta Miteva; Kirill Gokhberg; Alexander Kuleff; Lorenz S. Cederbaum; Thomas Pfeifer; Andreas Fischer; Robert Moshammer

J. Chem. Phys. 146, 104305 (2017) https://doi.org/10.1063/1.4978233

Abstract

View articletitled, Time-resolved observation of interatomic excitation-energy transfer in argon dimers

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Predicting transport regime and local electrostatic environment from Coulomb blockade diamond sizes

Stine T. Olsen; Thorsten Hansen; Kurt V. Mikkelsen

J. Chem. Phys. 146, 104306 (2017) https://doi.org/10.1063/1.4978243

Abstract

View articletitled, Predicting transport regime and local electrostatic environment from Coulomb blockade diamond sizes

Supplementary Material

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The nature of the chemical bond in BeO^0,−, BeOBe^+,0,−, and in their hydrogenated products HBeO^0,−, BeOH, HBeOH, BeOBeH^+,0,−, and HBeOBeH

Apostolos Kalemos

J. Chem. Phys. 146, 104307 (2017) https://doi.org/10.1063/1.4977930

Abstract

View articletitled, The nature of the chemical bond in BeO0,−, BeOBe+,0,−, and in their hydrogenated products HBeO0,−, BeOH, HBeOH, BeOBeH+,0,−, and HBeOBeH

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Acetonitrile cluster solvation in a cryogenic ethane-methane-propane liquid: Implications for Titan lake chemistry

L. René Corrales; Thomas D. Yi; Samantha K. Trumbo; David Shalloway; Jonathan I. Lunine; David A. Usher

J. Chem. Phys. 146, 104308 (2017) https://doi.org/10.1063/1.4978395

Abstract

View articletitled, Acetonitrile cluster solvation in a cryogenic ethane-methane-propane liquid: Implications for Titan lake chemistry

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Liquids, Glasses, and Crystals

Temperature fluctuations and the thermodynamic determination of the cooperativity length in glass forming liquids

Y. Z. Chua; R. Zorn; O. Holderer; J. W. P. Schmelzer; C. Schick; E. Donth

J. Chem. Phys. 146, 104501 (2017) https://doi.org/10.1063/1.4977737

Abstract

View articletitled, Temperature fluctuations and the thermodynamic determination of the cooperativity length in glass forming liquids

Supplementary Material

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Local environment structure and dynamics of CO₂ in the 1-ethyl-3-methylimidazolium bis(trifluoromethanesulfonyl)imide and related ionic liquids

Tuanan C. Lourenço; Santiago Aparicio; Gabriela C. Costa; Luciano T. Costa

J. Chem. Phys. 146, 104502 (2017) https://doi.org/10.1063/1.4977786

Abstract

View articletitled, Local environment structure and dynamics of CO2 in the 1-ethyl-3-methylimidazolium bis(trifluoromethanesulfonyl)imide and related ionic liquids

Supplementary Material

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The cage effect in systems of hard spheres

W. van Megen; H. J. Schöpe

J. Chem. Phys. 146, 104503 (2017) https://doi.org/10.1063/1.4977523

Abstract

View articletitled, The cage effect in systems of hard spheres

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Nonclassical dynamics of the methyl group in 1,1,1-triphenylethane. Evidence from powder ¹H NMR spectra

Agnieszka Osior; Przemysław Kalicki; Bohdan Kamieński; Sławomir Szymański; Piotr Bernatowicz; Aleksander Shkurenko

J. Chem. Phys. 146, 104504 (2017) https://doi.org/10.1063/1.4978226

Abstract

View articletitled, Nonclassical dynamics of the methyl group in 1,1,1-triphenylethane. Evidence from powder 1H NMR spectra

Supplementary Material

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Surfaces, Interfaces, and Materials

Spontaneous polarization of vapor-deposited 1-butanol films and its dependence on temperature

Irini K. Gavra; Alexandra N. Pilidi; Athanassios A. Tsekouras

J. Chem. Phys. 146, 104701 (2017) https://doi.org/10.1063/1.4978239

Abstract

View articletitled, Spontaneous polarization of vapor-deposited 1-butanol films and its dependence on temperature

Supplementary Material

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A novel quantum dynamical approach in electron microscopy combining wave-packet propagation with Bohmian trajectories

S. Rudinsky; A. S. Sanz; R. Gauvin

J. Chem. Phys. 146, 104702 (2017) https://doi.org/10.1063/1.4978241

Abstract

View articletitled, A novel quantum dynamical approach in electron microscopy combining wave-packet propagation with Bohmian trajectories

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Photoswitching of azobenzene-containing self-assembled monolayers as a tool for control over silicon surface electronic properties

Ivan V. Malyar; Evgenii Titov; Nino Lomadze; Peter Saalfrank; Svetlana Santer

J. Chem. Phys. 146, 104703 (2017) https://doi.org/10.1063/1.4978225

Abstract

View articletitled, Photoswitching of azobenzene-containing self-assembled monolayers as a tool for control over silicon surface electronic properties

Supplementary Material

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Influence of growing conditions on the reactivity of Ni supported graphene towards CO

E. Celasco; G. Carraro; M. Smerieri; L. Savio; M. Rocca; L. Vattuone

J. Chem. Phys. 146, 104704 (2017) https://doi.org/10.1063/1.4978234

Abstract

View articletitled, Influence of growing conditions on the reactivity of Ni supported graphene towards CO

Supplementary Material

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Laser induced white emission generated by infrared excitation from Eu³⁺:Sr₂CeO₄ nanocrystals

M. Stefanski; M. Lukaszewicz; D. Hreniak; W. Strek

J. Chem. Phys. 146, 104705 (2017) https://doi.org/10.1063/1.4978237

Abstract

View articletitled, Laser induced white emission generated by infrared excitation from Eu3+:Sr2CeO4 nanocrystals

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Polymers and Soft Matter

Membrane stress profiles from self-consistent field theory

Christina L. Ting; Marcus Müller

J. Chem. Phys. 146, 104901 (2017) https://doi.org/10.1063/1.4977585

Abstract

View articletitled, Membrane stress profiles from self-consistent field theory

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Does fragility of glass formation determine the strength of T_g-nanoconfinement effects?

Jayachandra Hari Mangalara; Michael D. Marvin; Nicholas R. Wiener; Mark E. Mackura; David S. Simmons

J. Chem. Phys. 146, 104902 (2017) https://doi.org/10.1063/1.4976521

Abstract

View articletitled, Does fragility of glass formation determine the strength of Tg-nanoconfinement effects?

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CHORUS

Colloid-polymer mixtures under slit confinement

Allan Pérez-Ramírez; Susana Figueroa-Gerstenmaier; Gerardo Odriozola

J. Chem. Phys. 146, 104903 (2017) https://doi.org/10.1063/1.4977831

Abstract

View articletitled, Colloid-polymer mixtures under slit confinement

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Biological Molecules and Networks

Computer simulations of the diffusion of Na⁺ and Cl⁻ ions across POPC lipid bilayer membranes

Rangeen Salih; C. C. Matthai

J. Chem. Phys. 146, 105101 (2017) https://doi.org/10.1063/1.4977703

Abstract

View articletitled, Computer simulations of the diffusion of Na+ and Cl− ions across POPC lipid bilayer membranes

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Characterization of the hydrogen-bond network of water around sucrose and trehalose: Microwave and terahertz spectroscopic study

Keiichiro Shiraga; Aya Adachi; Masahito Nakamura; Takuro Tajima; Katsuhiro Ajito; Yuichi Ogawa

J. Chem. Phys. 146, 105102 (2017) https://doi.org/10.1063/1.4978232

Abstract

View articletitled, Characterization of the hydrogen-bond network of water around sucrose and trehalose: Microwave and terahertz spectroscopic study

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LETTERS TO THE EDITOR

Errata

Erratum: “Membrane curvature generated by asymmetric depletion layers of ions, small molecules, and nanoparticles” [J. Chem. Phys. 145, 074117 (2016)]

Bartosz Różycki; Reinhard Lipowsky

J. Chem. Phys. 146, 109901 (2017) https://doi.org/10.1063/1.4978679

Extract

View articletitled, Erratum: “Membrane curvature generated by asymmetric depletion layers of ions, small molecules, and nanoparticles” [J. Chem. Phys. 145, 074117 (2016)]

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Issues

ANNOUNCEMENTS

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

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