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COMMUNICATIONS

Communication: Trapping a proton in argon: Spectroscopy and theory of the proton-bound argon dimer and its solvation

D. C. McDonald, II; D. T. Mauney; D. Leicht; J. H. Marks; J. A. Tan; J.-L. Kuo; M. A. Duncan

J. Chem. Phys. 145, 231101 (2016) https://doi.org/10.1063/1.4972581

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ARTICLES

Theoretical Methods and Algorithms

Adaptive resolution simulation of oligonucleotides

Paulo A. Netz; Raffaello Potestio; Kurt Kremer

J. Chem. Phys. 145, 234101 (2016) https://doi.org/10.1063/1.4972014

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General formulation of rovibrational kinetic energy operators and matrix elements in internal bond-angle coordinates using factorized Jacobians

Wassja A. Kopp; Kai Leonhard

J. Chem. Phys. 145, 234102 (2016) https://doi.org/10.1063/1.4972224

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High order path integrals made easy

Venkat Kapil; Jörg Behler; Michele Ceriotti

J. Chem. Phys. 145, 234103 (2016) https://doi.org/10.1063/1.4971438

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Analysis of the lattice kinetic Monte Carlo method in systems with external fields

Young Ki Lee; Talid Sinno

J. Chem. Phys. 145, 234104 (2016) https://doi.org/10.1063/1.4972052

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CHORUS

Targeting excited states in all-trans polyenes with electron-pair states

Katharina Boguslawski

J. Chem. Phys. 145, 234105 (2016) https://doi.org/10.1063/1.4972053

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A molecular theory of the structural dynamics of protein induced by a perturbation

Fumio Hirata

J. Chem. Phys. 145, 234106 (2016) https://doi.org/10.1063/1.4971799

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Perturbative triples correction for local pair natural orbital based explicitly correlated CCSD(F12*) using Laplace transformation techniques

Gunnar Schmitz; Christof Hättig

J. Chem. Phys. 145, 234107 (2016) https://doi.org/10.1063/1.4972001

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Nuclei-selected atomic-orbital response-theory formulation for the calculation of NMR shielding tensors using density-fitting

Chandan Kumar; Thomas Kjærgaard; Trygve Helgaker; Heike Fliegl

J. Chem. Phys. 145, 234108 (2016) https://doi.org/10.1063/1.4972212

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The role of intramolecular nonbonded interaction and angle sampling in single-step free energy perturbation

Ying-Chih Chiang; Yui Tik Pang; Yi Wang

J. Chem. Phys. 145, 234109 (2016) https://doi.org/10.1063/1.4972230

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Optimized virtual orbital subspace for faster GW calculations in localized basis

Fabien Bruneval

J. Chem. Phys. 145, 234110 (2016) https://doi.org/10.1063/1.4972003

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On the incorporation of the geometric phase in general single potential energy surface dynamics: A removable approximation to ab initio data

Christopher L. Malbon; Xiaolei Zhu; Hua Guo; David R. Yarkony

J. Chem. Phys. 145, 234111 (2016) https://doi.org/10.1063/1.4971369

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CHORUS

Atoms, Molecules, and Clusters

Electric potential invariants and ions-in-molecules effective potentials for molecular Rydberg states

Stephen L. Coy; David D. Grimes; Yan Zhou; Robert W. Field; Bryan M. Wong

J. Chem. Phys. 145, 234301 (2016) https://doi.org/10.1063/1.4968228

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Lowest bending mode of ¹³C-substituted C₃ and an experimentally derived structure

Alexander A. Breier; Thomas Büchling; Rico Schnierer; Volker Lutter; Guido W. Fuchs; Koichi M. T. Yamada; Bhaswati Mookerjea; Jürgen Stutzki; Thomas F. Giesen

J. Chem. Phys. 145, 234302 (2016) https://doi.org/10.1063/1.4971854

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Fragmentation dynamics of carbonyl sulfide in collision with 500 eV electron

Zhenjie Shen; Enliang Wang; Maomao Gong; Xu Shan; Xiangjun Chen

J. Chem. Phys. 145, 234303 (2016) https://doi.org/10.1063/1.4972064

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Caveats in the interpretation of time-resolved photoionization measurements: A photoelectron imaging study of pyrrole

Stuart W. Crane; Magdalena M. Zawadzki; James O. F. Thompson; Nikoleta Kotsina; Omair Ghafur; Dave Townsend

J. Chem. Phys. 145, 234304 (2016) https://doi.org/10.1063/1.4972096

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Theoretical investigation of rotationally inelastic collisions of CH(⁠ $X^{2} Π$ ⁠) with molecular hydrogen

Paul J. Dagdigian

J. Chem. Phys. 145, 234305 (2016) https://doi.org/10.1063/1.4972142

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CHORUS

Performance of a nonempirical density functional on molecules and hydrogen-bonded complexes

Yuxiang Mo; Guocai Tian; Roberto Car; Viktor N. Staroverov; Gustavo E. Scuseria; Jianmin Tao

J. Chem. Phys. 145, 234306 (2016) https://doi.org/10.1063/1.4971853

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CHORUS

Matrix effects in the C 1s photoabsorption spectra of condensed naphthalene

Norman Anja Schmidt; Jan Wenzel; Andreas Dreuw; Rainer H. Fink; Wolfgang Hieringer

J. Chem. Phys. 145, 234307 (2016) https://doi.org/10.1063/1.4972013

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Deep tunneling in the unimolecular decay of CH₃CHOO Criegee intermediates to OH radical products

Yi Fang; Fang Liu; Victoria P. Barber; Stephen J. Klippenstein; Anne B. McCoy; Marsha I. Lester

J. Chem. Phys. 145, 234308 (2016) https://doi.org/10.1063/1.4972015

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CHORUS

Experimental and ab initio characterization of HC₃N⁺ vibronic structure. II. High-resolution VUV PFI-ZEKE spectroscopy

Bérenger Gans; Nicolas Lamarre; Michel Broquier; Jacques Liévin; Séverine Boyé-Péronne

J. Chem. Phys. 145, 234309 (2016) https://doi.org/10.1063/1.4972018

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Experimental and ab initio characterization of HC₃N⁺ vibronic structure. I. Synchrotron-based threshold photo-electron spectroscopy

Antoine Desrier; Claire Romanzin; Nicolas Lamarre; Christian Alcaraz; Bérenger Gans; Dolores Gauyacq; Jacques Liévin; Séverine Boyé-Péronne

J. Chem. Phys. 145, 234310 (2016) https://doi.org/10.1063/1.4972019

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Characterization of secondary ion emission processes of sub-MeV C₆₀ ion impacts via analysis of statistical distributions of the emitted ion number

K. Hirata; K. Yamada; A. Chiba; K. Narumi; Y. Saitoh

J. Chem. Phys. 145, 234311 (2016) https://doi.org/10.1063/1.4972061

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A new potential energy surface of LiHCl system and dynamic studies for the Li(²S) + HCl(X¹Σ⁺) → LiCl(X¹Σ⁺) + H(²S) reaction

Di He; Jiuchuang Yuan; Huixing Li; Maodu Chen

J. Chem. Phys. 145, 234312 (2016) https://doi.org/10.1063/1.4972229

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Direct observation of ring-opening dynamics in strong-field ionized selenophene using femtosecond inner-shell absorption spectroscopy

Florian Lackner; Adam S. Chatterley; C. D. Pemmaraju; Kristina D. Closser; David Prendergast; Daniel M. Neumark; Stephen R. Leone; Oliver Gessner

J. Chem. Phys. 145, 234313 (2016) https://doi.org/10.1063/1.4972258

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CHORUS

Liquids, Glasses, and Crystals

Structure in sheared supercooled liquids: Dynamical rearrangements of an effective system of icosahedra

Rhiannon Pinney; Tanniemola B. Liverpool; C. Patrick Royall

J. Chem. Phys. 145, 234501 (2016) https://doi.org/10.1063/1.4968555

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Coupled jump rotational dynamics in aqueous nitrate solutions

Puja Banerjee; Subramanian Yashonath; Biman Bagchi

J. Chem. Phys. 145, 234502 (2016) https://doi.org/10.1063/1.4971864

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Dynamics of water confined in mesoporous magnesium carbonate

Antti J. Soininen; Marie-Sousai Appavou; Sara Frykstrand; Ken Welch; Marina Khaneft; Armin Kriele; Marie-Claire Bellissent-Funel; Maria Strømme; Joachim Wuttke

J. Chem. Phys. 145, 234503 (2016) https://doi.org/10.1063/1.4971285

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Hydrogen bonding in the protic ionic liquid triethylammonium nitrate explored by density functional tight binding simulations

Tobias Zentel; Oliver Kühn

J. Chem. Phys. 145, 234504 (2016) https://doi.org/10.1063/1.4972006

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Free energy calculations along entropic pathways. II. Droplet nucleation in binary mixtures

Caroline Desgranges; Jerome Delhommelle

J. Chem. Phys. 145, 234505 (2016) https://doi.org/10.1063/1.4972011

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Methyl rotor quantum states and the effect of chemical environment in organic crystals: $γ$ -picoline and toluene

Somayeh Khazaei; Daniel Sebastiani

J. Chem. Phys. 145, 234506 (2016) https://doi.org/10.1063/1.4971380

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Role of quantum fluctuations in structural dynamics of liquids of light molecules

A. Agapov; V. N. Novikov; A. Kisliuk; R. Richert; A. P. Sokolov

J. Chem. Phys. 145, 234507 (2016) https://doi.org/10.1063/1.4972008

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Analytic solution of the Ornstein-Zernike relation for inhomogeneous liquids

Yan He; Stuart A. Rice; Xinliang Xu

J. Chem. Phys. 145, 234508 (2016) https://doi.org/10.1063/1.4972020

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CHORUS

Generalized entropy theory of glass-formation in fully flexible polymer melts

Wen-Sheng Xu; Jack F. Douglas; Karl F. Freed

J. Chem. Phys. 145, 234509 (2016) https://doi.org/10.1063/1.4972412

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CHORUS

Ion pairing and phase behaviour of an asymmetric restricted primitive model of ionic liquids

Hongduo Lu; Bin Li; Sture Nordholm; Clifford E. Woodward; Jan Forsman

J. Chem. Phys. 145, 234510 (2016) https://doi.org/10.1063/1.4972214

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Glycerol in micellar confinement with tunable rigidity

Michael Lannert; Allyn Müller; Emmanuel Gouirand; Vincenzo Talluto; Markus Rosenstihl; Thomas Walther; Bernd Stühn; Thomas Blochowicz; Michael Vogel

J. Chem. Phys. 145, 234511 (2016) https://doi.org/10.1063/1.4972009

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Lattice thermal expansion and anisotropic displacements in 𝜶-sulfur from diffraction experiments and first-principles theory

Janine George; Volker L. Deringer; Ai Wang; Paul Müller; Ulli Englert; Richard Dronskowski

J. Chem. Phys. 145, 234512 (2016) https://doi.org/10.1063/1.4972068

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Surfaces, Interfaces, and Materials

Optical properties of azobenzene-functionalized self-assembled monolayers: Intermolecular coupling and many-body interactions

Caterina Cocchi; Thomas Moldt; Cornelius Gahl; Martin Weinelt; Claudia Draxl

J. Chem. Phys. 145, 234701 (2016) https://doi.org/10.1063/1.4971436

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Theory of molecular conductance using a modular approach

Liang-Yan Hsu; Herschel Rabitz

J. Chem. Phys. 145, 234702 (2016) https://doi.org/10.1063/1.4972131

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CHORUS

Contact mechanics for poroelastic, fluid-filled media, with application to cartilage

B. N. J. Persson

J. Chem. Phys. 145, 234703 (2016) https://doi.org/10.1063/1.4972067

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Hydrogen-induced atomic structure evolution of the oxygen-chemisorbed Cu(110) surface

Weitao Shan; Qianqian Liu; Jonathan Li; Na Cai; Wissam A. Saidi; Guangwen Zhou

J. Chem. Phys. 145, 234704 (2016) https://doi.org/10.1063/1.4972070

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CHORUS

Polymers and Soft Matter

Poisson-Boltzmann model of electrolytes containing uniformly charged spherical nanoparticles

Klemen Bohinc; Guilherme Volpe Bossa; Sergei Gavryushov; Sylvio May

J. Chem. Phys. 145, 234901 (2016) https://doi.org/10.1063/1.4968210

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The behavior of a magnetic filament in flow under the influence of an external magnetic field

Daniel Lüsebrink; Joan J. Cerdà; Pedro A. Sánchez; Sofia S. Kantorovich; Tomás Sintes

J. Chem. Phys. 145, 234902 (2016) https://doi.org/10.1063/1.4971860

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Dynamics of single semiflexible polymers in dilute solution

Arash Nikoubashman; Andrey Milchev; Kurt Binder

J. Chem. Phys. 145, 234903 (2016) https://doi.org/10.1063/1.4971861

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Thermodynamic scaling of vibrational dynamics and relaxation

F. Puosi; O. Chulkin; S. Bernini; S. Capaccioli; D. Leporini

J. Chem. Phys. 145, 234904 (2016) https://doi.org/10.1063/1.4971297

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Mixed brush made of 4-arm stars and linear chains: MD simulations

Chan-Fei Su; Holger Merlitz; Chen-Xu Wu; Jens-Uwe Sommer

J. Chem. Phys. 145, 234905 (2016) https://doi.org/10.1063/1.4971379

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Constant pH simulations of pH responsive polymers

Arjun Sharma; J. D. Smith; Keisha B. Walters; Steven W. Rick

J. Chem. Phys. 145, 234906 (2016) https://doi.org/10.1063/1.4972062

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CHORUS

Effect of sequence dispersity on morphology of tapered diblock copolymers from molecular dynamics simulations

William G. Levine; Youngmi Seo; Jonathan R. Brown; Lisa M. Hall

J. Chem. Phys. 145, 234907 (2016) https://doi.org/10.1063/1.4972141

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CHORUS

Biological Molecules and Networks

Carrier mobility in double-helix DNA and RNA: A quantum chemistry study with Marcus-Hush theory

Tao Wu; Lei Sun; Qi Shi; Kaiming Deng; Weiqiao Deng; Ruifeng Lu

J. Chem. Phys. 145, 235101 (2016) https://doi.org/10.1063/1.4971431

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Effect of alcohol on the structure of cytochrome C: FCS and molecular dynamics simulations

Md. Asif Amin; Ritaban Halder; Catherine Ghosh; Biman Jana; Kankan Bhattacharyya

J. Chem. Phys. 145, 235102 (2016) https://doi.org/10.1063/1.4972065

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Naturally occurring branched-chain polyamines induce a crosslinked meshwork structure in a giant DNA

Akira Muramatsu; Yuta Shimizu; Yuko Yoshikawa; Wakao Fukuda; Naoki Umezawa; Yuhei Horai; Tsunehiko Higuchi; Shinsuke Fujiwara; Tadayuki Imanaka; Kenichi Yoshikawa

J. Chem. Phys. 145, 235103 (2016) https://doi.org/10.1063/1.4972066

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LETTERS TO THE EDITOR

Errata

Erratum: “On the vapor-liquid equilibrium of attractive chain fluids with variable degree of molecular flexibility” [J. Chem. Phys. 142, 224504 (2015)]

Thijs van Westen; Thijs J. H. Vlugt; Joachim Gross

J. Chem. Phys. 145, 239901 (2016) https://doi.org/10.1063/1.4971164

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Erratum: “Quantum and quasi-classical collisional dynamics of O₂–Ar at high temperatures” [J. Chem. Phys. 144, 234311 (2016)]

Inga S. Ulusoy; Daniil A. Andrienko; Iain D. Boyd; Rigoberto Hernandez

J. Chem. Phys. 145, 239902 (2016) https://doi.org/10.1063/1.4972054

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Erratum: “Ab initio investigation of structure, stability, thermal behavior, bonding, and infrared spectra of ionized water cluster (H₂O)₆⁺” [J. Chem. Phys. 145, 154307 (2016)]

Lei Liu; Cui-E Hu; Mei Tang; Xiang-Rong Chen; Ling-Cang Cai

J. Chem. Phys. 145, 239903 (2016) https://doi.org/10.1063/1.4972580

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Erratum: “On the accuracy of surface hopping dynamics in condensed phase non-adiabatic problems” [J. Chem. Phys. 144, 094104 (2016)]

Hsing-Ta Chen; David R. Reichman

J. Chem. Phys. 145, 239904 (2016) https://doi.org/10.1063/1.4973221

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Issues

COMMUNICATIONS

ARTICLES

Theoretical Methods and Algorithms

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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