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Volume 144, Issue 3

21 January 2016

All Issues

ISSN 0021-9606

EISSN 1089-7690

In this Issue

PERSPECTIVES
COMMUNICATIONS
ARTICLES
LETTERS TO THE EDITOR
- Errata

PERSPECTIVES

Perspective: Mechanochemistry of biological and synthetic molecules

Dmitrii E. Makarov

J. Chem. Phys. 144, 030901 (2016) https://doi.org/10.1063/1.4939791

Abstract

View articletitled, Perspective: Mechanochemistry of biological and synthetic molecules

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CHORUS

COMMUNICATIONS

Communication: An effective linear-scaling atomic-orbital reformulation of the random-phase approximation using a contracted double-Laplace transformation

Henry F. Schurkus; Christian Ochsenfeld

J. Chem. Phys. 144, 031101 (2016) https://doi.org/10.1063/1.4939841

Abstract

View articletitled, Communication: An effective linear-scaling atomic-orbital reformulation of the random-phase approximation using a contracted double-Laplace transformation

Supplementary Material

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Communication: Accurate higher-order van der Waals coefficients between molecules from a model dynamic multipole polarizability

Jianmin Tao; Andrew M. Rappe

J. Chem. Phys. 144, 031102 (2016) https://doi.org/10.1063/1.4940397

Abstract

View articletitled, Communication: Accurate higher-order van der Waals coefficients between molecules from a model dynamic multipole polarizability

Supplementary Material

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CHORUS

ARTICLES

Theoretical Methods and Algorithms

Anisotropy induced Kondo splitting in a mechanically stretched molecular junction: A first-principles based study

Xiaoli Wang; Dong Hou; Xiao Zheng; YiJing Yan

J. Chem. Phys. 144, 034101 (2016) https://doi.org/10.1063/1.4939843

Abstract

View articletitled, Anisotropy induced Kondo splitting in a mechanically stretched molecular junction: A first-principles based study

Supplementary Material

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Speeding up equation of motion coupled cluster theory with the chain of spheres approximation

Achintya Kumar Dutta; Frank Neese; Róbert Izsák

J. Chem. Phys. 144, 034102 (2016) https://doi.org/10.1063/1.4939844

Abstract

View articletitled, Speeding up equation of motion coupled cluster theory with the chain of spheres approximation

Supplementary Material

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Quasi-degenerate perturbation theory using matrix product states

Sandeep Sharma; Guillaume Jeanmairet; Ali Alavi

J. Chem. Phys. 144, 034103 (2016) https://doi.org/10.1063/1.4939752

Abstract

View articletitled, Quasi-degenerate perturbation theory using matrix product states

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Redesign of the DFT/MRCI Hamiltonian

Igor Lyskov; Martin Kleinschmidt; Christel M. Marian

J. Chem. Phys. 144, 034104 (2016) https://doi.org/10.1063/1.4940036

Abstract

View articletitled, Redesign of the DFT/MRCI Hamiltonian

Supplementary Material

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Wetting transitions on patterned surfaces with diffuse interaction potentials embedded in a Young-Laplace formulation

G. Pashos; G. Kokkoris; A. G. Papathanasiou; A. G. Boudouvis

J. Chem. Phys. 144, 034105 (2016) https://doi.org/10.1063/1.4940032

Abstract

View articletitled, Wetting transitions on patterned surfaces with diffuse interaction potentials embedded in a Young-Laplace formulation

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First passage times in homogeneous nucleation: Dependence on the total number of particles

Romain Yvinec; Samuel Bernard; Erwan Hingant; Laurent Pujo-Menjouet

J. Chem. Phys. 144, 034106 (2016) https://doi.org/10.1063/1.4940033

Abstract

View articletitled, First passage times in homogeneous nucleation: Dependence on the total number of particles

Supplementary Material

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Locally weighted histogram analysis and stochastic solution for large-scale multi-state free energy estimation

Zhiqiang Tan; Junchao Xia; Bin W. Zhang; Ronald M. Levy

J. Chem. Phys. 144, 034107 (2016) https://doi.org/10.1063/1.4939768

Abstract

View articletitled, Locally weighted histogram analysis and stochastic solution for large-scale multi-state free energy estimation

Supplementary Material

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CHORUS

Local conditions for the Pauli potential in order to yield self-consistent electron densities exhibiting proper atomic shell structure

Kati Finzel

J. Chem. Phys. 144, 034108 (2016) https://doi.org/10.1063/1.4940035

Abstract

View articletitled, Local conditions for the Pauli potential in order to yield self-consistent electron densities exhibiting proper atomic shell structure

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GW and Bethe-Salpeter study of small water clusters

Xavier Blase; Paul Boulanger; Fabien Bruneval; Marivi Fernandez-Serra; Ivan Duchemin

J. Chem. Phys. 144, 034109 (2016) https://doi.org/10.1063/1.4940139

Abstract

View articletitled, GW and Bethe-Salpeter study of small water clusters

Supplementary Material

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CHORUS

A whole-path importance-sampling scheme for Feynman path integral calculations of absolute partition functions and free energies

Steven L. Mielke; Donald G. Truhlar

J. Chem. Phys. 144, 034110 (2016) https://doi.org/10.1063/1.4939869

Abstract

View articletitled, A whole-path importance-sampling scheme for Feynman path integral calculations of absolute partition functions and free energies

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CHORUS

Dispersion dipoles for coupled Drude oscillators

Tuguldur T. Odbadrakh; Kenneth D. Jordan

J. Chem. Phys. 144, 034111 (2016) https://doi.org/10.1063/1.4940217

Abstract

View articletitled, Dispersion dipoles for coupled Drude oscillators

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CHORUS

Advanced Experimental Techniques

Broadband cross-polarization-based heteronuclear dipolar recoupling for structural and dynamic NMR studies of rigid and soft solids

B. B. Kharkov; V. I. Chizhik; S. V. Dvinskikh

J. Chem. Phys. 144, 034201 (2016) https://doi.org/10.1063/1.4939798

Abstract

View articletitled, Broadband cross-polarization-based heteronuclear dipolar recoupling for structural and dynamic NMR studies of rigid and soft solids

Supplementary Material

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Constant-time 2D and 3D through-bond correlation NMR spectroscopy of solids under 60 kHz MAS

Rongchun Zhang; Ayyalusamy Ramamoorthy

J. Chem. Phys. 144, 034202 (2016) https://doi.org/10.1063/1.4940029

Abstract

View articletitled, Constant-time 2D and 3D through-bond correlation NMR spectroscopy of solids under 60 kHz MAS

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A fingerprint based metric for measuring similarities of crystalline structures

Li Zhu; Maximilian Amsler; Tobias Fuhrer; Bastian Schaefer; Somayeh Faraji; Samare Rostami; S. Alireza Ghasemi; Ali Sadeghi; Migle Grauzinyte; Chris Wolverton; Stefan Goedecker

J. Chem. Phys. 144, 034203 (2016) https://doi.org/10.1063/1.4940026

Abstract

View articletitled, A fingerprint based metric for measuring similarities of crystalline structures

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CHORUS

Atoms, Molecules, and Clusters

Surface hopping investigation of the relaxation dynamics in radical cations

Mariana Assmann; Thomas Weinacht; Spiridoula Matsika

J. Chem. Phys. 144, 034301 (2016) https://doi.org/10.1063/1.4939842

Abstract

View articletitled, Surface hopping investigation of the relaxation dynamics in radical cations

Supplementary Material

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CHORUS

Infrared radiative decay dynamics from the γ 1_u (³P₂), H 1_u (³P₁), and 1_u (¹D₂) ion-pair states of I₂ observed by a perturbation facilitated optical-optical double resonance technique

Shoma Hoshino; Mitsunori Araki; Yukio Nakano; Takashi Ishiwata; Koichi Tsukiyama

J. Chem. Phys. 144, 034302 (2016) https://doi.org/10.1063/1.4939639

Abstract

View articletitled, Infrared radiative decay dynamics from the γ 1u (3P2), H 1u (3P1), and 1u (1D2) ion-pair states of I2 observed by a perturbation facilitated optical-optical double resonance technique

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Scattering study of the Ne + NeH⁺(v = 0, j = 0) → NeH⁺ + Ne reaction on an ab initio based analytical potential energy surface

Debasish Koner; Lizandra Barrios; Tomás González-Lezana; Aditya N. Panda

J. Chem. Phys. 144, 034303 (2016) https://doi.org/10.1063/1.4939952

Abstract

View articletitled, Scattering study of the Ne + NeH+(v = 0, j = 0) → NeH+ + Ne reaction on an ab initio based analytical potential energy surface

Supplementary Material

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Geometry-dependent distributed polarizability models for the water molecule

Oleksandr Loboda; Francesca Ingrosso; Manuel F. Ruiz-López; Krzysztof Szalewicz; Claude Millot

J. Chem. Phys. 144, 034304 (2016) https://doi.org/10.1063/1.4939519

Abstract

View articletitled, Geometry-dependent distributed polarizability models for the water molecule

Supplementary Material

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CHORUS

Hyperfine rather than spin splittings dominate the fine structure of the B ⁴Σ⁻–X ⁴Σ⁻ bands of AlC

Dennis J. Clouthier; Aimable Kalume

J. Chem. Phys. 144, 034305 (2016) https://doi.org/10.1063/1.4939797

Abstract

View articletitled, Hyperfine rather than spin splittings dominate the fine structure of the B 4Σ−–X 4Σ− bands of AlC

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CHORUS

Unusual temperature dependence of the dissociative electron attachment cross section of 2-thiouracil

Janina Kopyra; Hassan Abdoul-Carime

J. Chem. Phys. 144, 034306 (2016) https://doi.org/10.1063/1.4940147

Abstract

View articletitled, Unusual temperature dependence of the dissociative electron attachment cross section of 2-thiouracil

Supplementary Material

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Path integral Liouville dynamics: Applications to infrared spectra of OH, water, ammonia, and methane

Jian Liu; Zhijun Zhang

J. Chem. Phys. 144, 034307 (2016) https://doi.org/10.1063/1.4939953

Abstract

View articletitled, Path integral Liouville dynamics: Applications to infrared spectra of OH, water, ammonia, and methane

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Liquids, Glasses, and Crystals

Seeding approach to crystal nucleation

Jorge R. Espinosa; Carlos Vega; Chantal Valeriani; Eduardo Sanz

J. Chem. Phys. 144, 034501 (2016) https://doi.org/10.1063/1.4939641

Abstract

View articletitled, Seeding approach to crystal nucleation

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First-principles study of the structural and dynamic properties of the liquid and amorphous Li–Si alloys

Han-Hsin Chiang; Jian-Ming Lu; Chin-Lung Kuo

J. Chem. Phys. 144, 034502 (2016) https://doi.org/10.1063/1.4939716

Abstract

View articletitled, First-principles study of the structural and dynamic properties of the liquid and amorphous Li–Si alloys

Supplementary Material

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Surfaces, Interfaces, and Materials

Orientation-dependent energy level alignment and film growth of 2,7-diocty[1]benzothieno[3,2-b]benzothiophene (C8-BTBT) on HOPG

Lu Lyu; Dongmei Niu; Haipeng Xie; Ningtong Cao; Hong Zhang; Yuhe Zhang; Peng Liu; Yongli Gao

J. Chem. Phys. 144, 034701 (2016) https://doi.org/10.1063/1.4939839

Abstract

View articletitled, Orientation-dependent energy level alignment and film growth of 2,7-diocty[1]benzothieno[3,2-b]benzothiophene (C8-BTBT) on HOPG

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CHORUS

Dielectric properties of crystalline organic molecular films in the limit of zero overlap

Gabriele D’Avino; Davide Vanzo; Zoltán G. Soos

J. Chem. Phys. 144, 034702 (2016) https://doi.org/10.1063/1.4939840

Abstract

View articletitled, Dielectric properties of crystalline organic molecular films in the limit of zero overlap

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Insights into the dominant factors of porous gold for CO oxidation

Satoshi Kameoka; Toyokazu Tanabe; Kanji Miyamoto; An Pang Tsai

J. Chem. Phys. 144, 034703 (2016) https://doi.org/10.1063/1.4940307

Abstract

View articletitled, Insights into the dominant factors of porous gold for CO oxidation

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Homogeneous and inhomogeneous broadenings and the Voigt line shapes in the phase-resolved and intensity sum-frequency generation vibrational spectroscopy

Shun-Li Chen; Li Fu; Wei Gan; Hong-Fei Wang

J. Chem. Phys. 144, 034704 (2016) https://doi.org/10.1063/1.4940145

Abstract

View articletitled, Homogeneous and inhomogeneous broadenings and the Voigt line shapes in the phase-resolved and intensity sum-frequency generation vibrational spectroscopy

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Polymers and Soft Matter

Entropically induced asymmetric passage times of charged tracers across corrugated channels

Paolo Malgaretti; Ignacio Pagonabarraga; J. Miguel Rubi

J. Chem. Phys. 144, 034901 (2016) https://doi.org/10.1063/1.4939799

Abstract

View articletitled, Entropically induced asymmetric passage times of charged tracers across corrugated channels

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Self-assembly of colloidal bands driven by a periodic external field

André S. Nunes; Nuno A. M. Araújo; Margarida M. Telo da Gama

J. Chem. Phys. 144, 034902 (2016) https://doi.org/10.1063/1.4939951

Abstract

View articletitled, Self-assembly of colloidal bands driven by a periodic external field

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A molecular dynamics study of the breathing and deforming modes of the spherical ionic SDS and nonionic C₁₂E₈ micelles

Lin Wang; Kazushi Fujimoto; Noriyuki Yoshii; Susumu Okazaki

J. Chem. Phys. 144, 034903 (2016) https://doi.org/10.1063/1.4940031

Abstract

View articletitled, A molecular dynamics study of the breathing and deforming modes of the spherical ionic SDS and nonionic C12E8 micelles

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Aggregation dynamics of rigid polyelectrolytes

Anvy Moly Tom; R. Rajesh; Satyavani Vemparala

J. Chem. Phys. 144, 034904 (2016) https://doi.org/10.1063/1.4939870

Abstract

View articletitled, Aggregation dynamics of rigid polyelectrolytes

Supplementary Material

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Biological Molecules and Networks

Modeling generic aspects of ideal fibril formation

D. Michel

J. Chem. Phys. 144, 035101 (2016) https://doi.org/10.1063/1.4940149

Abstract

View articletitled, Modeling generic aspects of ideal fibril formation

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LETTERS TO THE EDITOR

Errata

Publisher’s Note: “Surface energy fluctuation effects in single crystals of DNA-functionalized nanoparticles” [J. Chem. Phys. 143, 243156 (2015)]

Ting I. N. G. Li; Monica Olvera de la Cruz

J. Chem. Phys. 144, 039901 (2016) https://doi.org/10.1063/1.4940435

Extract

View articletitled, Publisher’s Note: “Surface energy fluctuation effects in single crystals of DNA-functionalized nanoparticles” [J. Chem. Phys. 143, 243156 (2015)]

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Publisher’s Note: “Matrix-isolation and ab initio study of HKrCCCl and HXeCCCl” [J. Chem. Phys. 143, 244319 (2015)]

Cheng Zhu; Markku Räsänen; Leonid Khriachtchev

J. Chem. Phys. 144, 039902 (2016) https://doi.org/10.1063/1.4940764

Extract

View articletitled, Publisher’s Note: “Matrix-isolation and ab initio study of HKrCCCl and HXeCCCl” [J. Chem. Phys. 143, 244319 (2015)]

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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

Errata

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