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COMMUNICATIONS

Communication: Spectroscopic observation of the O-bonded T-shaped isomer of the CO-CO₂ dimer and two of its intermolecular frequencies

S. Sheybani-Deloui; A. J. Barclay; K. H. Michaelian; A. R. W. McKellar; N. Moazzen-Ahmadi

J. Chem. Phys. 143, 121101 (2015) https://doi.org/10.1063/1.4932043

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Communication: Broadband and ultrasensitive femtosecond time-resolved circular dichroism spectroscopy

Kotaro Hiramatsu; Takashi Nagata

J. Chem. Phys. 143, 121102 (2015) https://doi.org/10.1063/1.4932229

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ARTICLES

Theoretical Methods and Algorithms

Memetic algorithms for ligand expulsion from protein cavities

J. Rydzewski; W. Nowak

J. Chem. Phys. 143, 124101 (2015) https://doi.org/10.1063/1.4931181

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Directed HK propagator

Lucas Kocia; Eric J. Heller

J. Chem. Phys. 143, 124102 (2015) https://doi.org/10.1063/1.4931406

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Construction of exchange-correlation functionals through interpolation between the non-interacting and the strong-correlation limit

Yongxi Zhou; Hilke Bahmann; Matthias Ernzerhof

J. Chem. Phys. 143, 124103 (2015) https://doi.org/10.1063/1.4931160

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An enhanced version of the heat exchange algorithm with excellent energy conservation properties

P. Wirnsberger; D. Frenkel; C. Dellago

J. Chem. Phys. 143, 124104 (2015) https://doi.org/10.1063/1.4931597

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Conformational sampling enhancement of replica exchange molecular dynamics simulations using swarm particle intelligence

Hiqmet Kamberaj

J. Chem. Phys. 143, 124105 (2015) https://doi.org/10.1063/1.4931599

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An EQT-based cDFT approach for a confined Lennard-Jones fluid mixture

M. H. Motevaselian; S. Y. Mashayak; N. R. Aluru

J. Chem. Phys. 143, 124106 (2015) https://doi.org/10.1063/1.4930924

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CHORUS

Adapting algebraic diagrammatic construction schemes for the polarization propagator to problems with multi-reference electronic ground states exploiting the spin-flip ansatz

Daniel Lefrancois; Michael Wormit; Andreas Dreuw

J. Chem. Phys. 143, 124107 (2015) https://doi.org/10.1063/1.4931653

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Analytical optimal pulse shapes obtained with the aid of genetic algorithms

Rubén D. Guerrero; Carlos A. Arango; Andrés Reyes

J. Chem. Phys. 143, 124108 (2015) https://doi.org/10.1063/1.4931449

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Grand canonical Monte Carlo using solvent repacking: Application to phase behavior of hard disk mixtures

James T. Kindt

J. Chem. Phys. 143, 124109 (2015) https://doi.org/10.1063/1.4931731

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CHORUS

DGDFT: A massively parallel method for large scale density functional theory calculations

Wei Hu; Lin Lin; Chao Yang

J. Chem. Phys. 143, 124110 (2015) https://doi.org/10.1063/1.4931732

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Relaxation mode analysis and Markov state relaxation mode analysis for chignolin in aqueous solution near a transition temperature

Ayori Mitsutake; Hiroshi Takano

J. Chem. Phys. 143, 124111 (2015) https://doi.org/10.1063/1.4931813

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Advanced Experimental Techniques

Direct assignment of molecular vibrations via normal mode analysis of the neutron dynamic pair distribution function technique

A. M. Fry-Petit; A. F. Rebola; M. Mourigal; M. Valentine; N. Drichko; J. P. Sheckelton; C. J. Fennie; T. M. McQueen

J. Chem. Phys. 143, 124201 (2015) https://doi.org/10.1063/1.4930607

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CHORUS

Elucidation of reactive wavepackets by two-dimensional resonance Raman spectroscopy

Zhenkun Guo; Brian P. Molesky; Thomas P. Cheshire; Andrew M. Moran

J. Chem. Phys. 143, 124202 (2015) https://doi.org/10.1063/1.4931473

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CHORUS

A method for the direct measurement of electronic site populations in a molecular aggregate using two-dimensional electronic-vibrational spectroscopy

Nicholas H. C. Lewis; Hui Dong; Thomas A. A. Oliver; Graham R. Fleming

J. Chem. Phys. 143, 124203 (2015) https://doi.org/10.1063/1.4931634

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CHORUS

Spectral reconstruction analysis for enhancing signal-to-noise in time-resolved spectroscopies

Michael J. Wilhelm; Jonathan M. Smith; Hai-Lung Dai

J. Chem. Phys. 143, 124204 (2015) https://doi.org/10.1063/1.4931581

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CHORUS

Atoms, Molecules, and Clusters

Hyper-Rayleigh scattering in centrosymmetric systems

Mathew D. Williams; Jack S. Ford; David L. Andrews

J. Chem. Phys. 143, 124301 (2015) https://doi.org/10.1063/1.4931584

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Dissociation energies of Ag–RG (RG = Ar, Kr, Xe) and AgO molecules from velocity map imaging studies

Graham A. Cooper; Aras Kartouzian; Alexander S. Gentleman; Andreas Iskra; Robert van Wijk; Stuart R. Mackenzie

J. Chem. Phys. 143, 124302 (2015) https://doi.org/10.1063/1.4931486

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The structure of the O₂–N₂O complex

Steven R. Salmon; Joseph R. Lane

J. Chem. Phys. 143, 124303 (2015) https://doi.org/10.1063/1.4931629

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Quantum free energy landscapes from ab initio path integral metadynamics: Double proton transfer in the formic acid dimer is concerted but not correlated

Sergei D. Ivanov; Ian M. Grant; Dominik Marx

J. Chem. Phys. 143, 124304 (2015) https://doi.org/10.1063/1.4931052

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Metal-ligand delocalization and spin density in the CuCl₂ and [CuCl₄]²⁻ molecules: Some insights from wave function theory

Emmanuel Giner; Celestino Angeli

J. Chem. Phys. 143, 124305 (2015) https://doi.org/10.1063/1.4931639

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Interatomic scattering in energy dependent photoelectron spectra of Ar clusters

M. Patanen; S. Benkoula; C. Nicolas; A. Goel; E. Antonsson; J. J. Neville; C. Miron

J. Chem. Phys. 143, 124306 (2015) https://doi.org/10.1063/1.4931644

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Observation and deperturbation of near-dissociation ro-vibrational structure of the Cs₂ state $_{u}^{+}$ (⁠ $A^{1} Σ_{u}^{+} \sim b^{3} Π_{^{+} u}$ ⁠) at the asymptote 6S_1/2 + 6P_1/2

Wenliang Liu; Rundong Xu; Jizhou Wu; Jinxin Yang; Sergey S. Lukashov; Vladimir B. Sovkov; Xingcan Dai; Jie Ma; Liantuan Xiao; Suotang Jia

J. Chem. Phys. 143, 124307 (2015) https://doi.org/10.1063/1.4931646

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How large are nonadiabatic effects in atomic and diatomic systems?

Yubo Yang; Ilkka Kylänpää; Norm M. Tubman; Jaron T. Krogel; Sharon Hammes-Schiffer; David M. Ceperley

J. Chem. Phys. 143, 124308 (2015) https://doi.org/10.1063/1.4931667

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CHORUS

Photodissociation spectroscopy of the dysprosium monochloride molecular ion

Alexander Dunning; Alexander Petrov; Steven J. Schowalter; Prateek Puri; Svetlana Kotochigova; Eric R. Hudson

J. Chem. Phys. 143, 124309 (2015) https://doi.org/10.1063/1.4931817

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CHORUS

Structure, stability, and superconductivity of new Xe–H compounds under high pressure

Xiaozhen Yan; Yangmei Chen; Xiaoyu Kuang; Shikai Xiang

J. Chem. Phys. 143, 124310 (2015) https://doi.org/10.1063/1.4931931

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Microwave spectra and structure of the cyclopropanecarboxylic acid-formic acid dimer

Aaron M. Pejlovas; Wei Lin; Stephen G. Kukolich

J. Chem. Phys. 143, 124311 (2015) https://doi.org/10.1063/1.4931923

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CHORUS

High reactivity of nanosized niobium oxide cluster cations in methane activation: A comparison with vanadium oxides

Xun-Lei Ding; Dan Wang; Xiao-Nan Wu; Zi-Yu Li; Yan-Xia Zhao; Sheng-Gui He

J. Chem. Phys. 143, 124312 (2015) https://doi.org/10.1063/1.4931972

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Line mixing in parallel and perpendicular bands of CO₂: A further test of the refined Robert-Bonamy formalism

C. Boulet; Q. Ma; R. H. Tipping

J. Chem. Phys. 143, 124313 (2015) https://doi.org/10.1063/1.4931587

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Liquids, Glasses, and Crystals

Nucleation of liquid droplets and voids in a stretched Lennard-Jones fcc crystal

Vladimir G. Baidakov; Azat O. Tipeev

J. Chem. Phys. 143, 124501 (2015) https://doi.org/10.1063/1.4931108

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Pressure in the Landau-Ginzburg functional: Pascal’s law, nucleation in fluid mixtures, a meanfield theory of amphiphilic action, and interface wetting in glassy liquids

Ho Yin Chan; Vassiliy Lubchenko

J. Chem. Phys. 143, 124502 (2015) https://doi.org/10.1063/1.4931177

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CHORUS

Fluid-solid transition in simple systems using density functional theory

Atul S. Bharadwaj; Yashwant Singh

J. Chem. Phys. 143, 124503 (2015) https://doi.org/10.1063/1.4931376

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Ludwig-Soret effect of aqueous solutions of ethylene glycol oligomers, crown ethers, and glycerol: Temperature, molecular weight, and hydrogen bond effect

Kousaku Maeda; Naoki Shinyashiki; Shin Yagihara; Simone Wiegand; Rio Kita

J. Chem. Phys. 143, 124504 (2015) https://doi.org/10.1063/1.4931115

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Separation of experimental 2D IR frequency-frequency correlation functions into structural and reorientation-induced contributions

Patrick L. Kramer; Jun Nishida; Michael D. Fayer

J. Chem. Phys. 143, 124505 (2015) https://doi.org/10.1063/1.4931402

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CHORUS

Molecular simulation of homogeneous nucleation of crystals of an ionic liquid from the melt

Xiaoxia He; Yan Shen; Francisco R. Hung; Erik E. Santiso

J. Chem. Phys. 143, 124506 (2015) https://doi.org/10.1063/1.4931654

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CHORUS

Molecular dynamics simulations of the structure and single-particle dynamics of mixtures of divalent salts and ionic liquids

Víctor Gómez-González; Borja Docampo-Álvarez; Oscar Cabeza; Maxim Fedorov; Ruth M. Lynden-Bell; Luis J. Gallego; Luis M. Varela

J. Chem. Phys. 143, 124507 (2015) https://doi.org/10.1063/1.4931656

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A first-principle calculation of the XANES spectrum of Cu²⁺ in water

G. La Penna; V. Minicozzi; S. Morante; G. C. Rossi; F. Stellato

J. Chem. Phys. 143, 124508 (2015) https://doi.org/10.1063/1.4931808

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Surfaces, Interfaces, and Materials

Double-walled carbon nanotube array for CO₂ and SO₂ adsorption

Mahshid Rahimi; Deepu J. Babu; Jayant K. Singh; Yong-Biao Yang; Jörg J. Schneider; Florian Müller-Plathe

J. Chem. Phys. 143, 124701 (2015) https://doi.org/10.1063/1.4929609

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Toward ab initio molecular dynamics modeling for sum-frequency generation spectra; an efficient algorithm based on surface-specific velocity-velocity correlation function

Tatsuhiko Ohto; Kota Usui; Taisuke Hasegawa; Mischa Bonn; Yuki Nagata

J. Chem. Phys. 143, 124702 (2015) https://doi.org/10.1063/1.4931106

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Quantum dynamics of hydrogen atoms on graphene. I. System-bath modeling

Matteo Bonfanti; Bret Jackson; Keith H. Hughes; Irene Burghardt; Rocco Martinazzo

J. Chem. Phys. 143, 124703 (2015) https://doi.org/10.1063/1.4931116

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Quantum dynamics of hydrogen atoms on graphene. II. Sticking

Matteo Bonfanti; Bret Jackson; Keith H. Hughes; Irene Burghardt; Rocco Martinazzo

J. Chem. Phys. 143, 124704 (2015) https://doi.org/10.1063/1.4931117

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Vibrational dynamics and band structure of methyl-terminated Ge(111)

Zachary M. Hund; Kevin J. Nihill; Davide Campi; Keith T. Wong; Nathan S. Lewis; M. Bernasconi; G. Benedek; S. J. Sibener

J. Chem. Phys. 143, 124705 (2015) https://doi.org/10.1063/1.4931178

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CHORUS

Sustained magnetization oscillations in polyaniline-Fe₃O₄ nanocomposites

A. C. V. de Araújo; A. R. Rodrigues; W. M. de Azevedo; F. L. A. Machado; S. M. Rezende

J. Chem. Phys. 143, 124706 (2015) https://doi.org/10.1063/1.4931823

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Accurate determination of complex χ⁽²⁾ spectrum of the air/water interface

Satoshi Nihonyanagi (二本柳聡史); Ryoji Kusaka (日下良二); Ken-ichi Inoue (井上賢一); Aniruddha Adhikari; Shoichi Yamaguchi (山口祥一); Tahei Tahara (田原太平)

J. Chem. Phys. 143, 124707 (2015) https://doi.org/10.1063/1.4931485

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An accurate full-dimensional potential energy surface for H–Au(111): Importance of nonadiabatic electronic excitation in energy transfer and adsorption

Svenja M. Janke; Daniel J. Auerbach; Alec M. Wodtke; Alexander Kandratsenka

J. Chem. Phys. 143, 124708 (2015) https://doi.org/10.1063/1.4931669

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Probing protein orientation near charged nanosurfaces for simulation-assisted biosensor design

Christopher D. Cooper; Natalia C. Clementi; Lorena A. Barba

J. Chem. Phys. 143, 124709 (2015) https://doi.org/10.1063/1.4931113

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CHORUS

Polymers and Soft Matter

Rayleigh-type parametric chemical oscillation

Shyamolina Ghosh; Deb Shankar Ray

J. Chem. Phys. 143, 124901 (2015) https://doi.org/10.1063/1.4931401

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Relaxation times and modes of disturbed aggregate distribution in micellar solutions with fusion and fission of micelles

Anatoly I. Zakharov; Loran Ts. Adzhemyan; Alexander K. Shchekin

J. Chem. Phys. 143, 124902 (2015) https://doi.org/10.1063/1.4931413

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Persistent draining crossover in DNA and other semi-flexible polymers: Evidence from hydrodynamic models and extensive measurements on DNA solutions

Marc L. Mansfield; Achilleas Tsortos; Jack F. Douglas

J. Chem. Phys. 143, 124903 (2015) https://doi.org/10.1063/1.4930918

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Dynamics of flexible fibers in shear flow

Agnieszka M. Słowicka; Eligiusz Wajnryb; Maria L. Ekiel-Jeżewska

J. Chem. Phys. 143, 124904 (2015) https://doi.org/10.1063/1.4931598

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Solvent controlled ion association in structured copolymers: Molecular dynamics simulations in dilute solutions

Dipak Aryal; Dvora Perahia; Gary S. Grest

J. Chem. Phys. 143, 124905 (2015) https://doi.org/10.1063/1.4931657

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Perturbation theory for multicomponent fluids based on structural properties of hard-sphere chain mixtures

Stepan Hlushak

J. Chem. Phys. 143, 124906 (2015) https://doi.org/10.1063/1.4931816

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Unraveling the luminescence signatures of chemical defects in polyethylene

Lihua Chen; Huan Doan Tran; Chenchen Wang; Rampi Ramprasad

J. Chem. Phys. 143, 124907 (2015) https://doi.org/10.1063/1.4931986

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Biological Molecules and Networks

β-sheet-like formation during the mechanical unfolding of prion protein

Weiwei Tao; Gwonchan Yoon; Penghui Cao; Kilho Eom; Harold S. Park

J. Chem. Phys. 143, 125101 (2015) https://doi.org/10.1063/1.4931819

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On the physics of thermal-stability changes upon mutations of a protein

Shota Murakami; Hiraku Oshima; Tomohiko Hayashi; Masahiro Kinoshita

J. Chem. Phys. 143, 125102 (2015) https://doi.org/10.1063/1.4931814

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Ionic liquid induced dehydration and domain closure in lysozyme: FCS and MD simulation

Shirsendu Ghosh; Sridip Parui; Biman Jana; Kankan Bhattacharyya

J. Chem. Phys. 143, 125103 (2015) https://doi.org/10.1063/1.4931974

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LETTERS TO THE EDITOR

Errata

Publisher’s Note: “Anisotropic time-resolved solution X-ray scattering patterns from explicit-solvent molecular dynamics” [J. Chem. Phys. 143, 104108 (2015)]

Levin U. L. Brinkmann; Jochen S. Hub

J. Chem. Phys. 143, 129901 (2015) https://doi.org/10.1063/1.4932060

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Publisher’s Note: “Assignment of the vibrations of the S, S₁, and $D_{}^{+}$ states of perhydrogenated and perdeuterated isotopologues of chlorobenzene” [J. Chem. Phys. 143, 104312 (2015)]

Anna Andrejeva; William D. Tuttle; Joe P. Harris; Timothy G. Wright

J. Chem. Phys. 143, 129902 (2015) https://doi.org/10.1063/1.4932052

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Erratum: “Stochastic many-body perturbation theory for anharmonic molecular vibrations” [J. Chem. Phys. 141, 084105 (2014)]

Matthew R. Hermes; So Hirata

J. Chem. Phys. 143, 129903 (2015) https://doi.org/10.1063/1.4932101

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CHORUS

Erratum: “Stochastic algorithm for size-extensive vibrational self-consistent field methods on fully anharmonic potential energy surfaces” [J. Chem. Phys. 141, 244111 (2014)]

Matthew R. Hermes; So Hirata

J. Chem. Phys. 143, 129904 (2015) https://doi.org/10.1063/1.4932102

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CHORUS

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

Errata

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