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PERSPECTIVES

Perspective: Accurate ro-vibrational calculations on small molecules

Jonathan Tennyson

J. Chem. Phys. 145, 120901 (2016) https://doi.org/10.1063/1.4962907

Abstract

View articletitled, Perspective: Accurate ro-vibrational calculations on small molecules

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COMMUNICATIONS

Communication: Role of explicit water models in the helix folding/unfolding processes

Ferruccio Palazzesi; Matteo Salvalaglio; Alessandro Barducci; Michele Parrinello

J. Chem. Phys. 145, 121101 (2016) https://doi.org/10.1063/1.4963340

Abstract

View articletitled, Communication: Role of explicit water models in the helix folding/unfolding processes

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ARTICLES

Theoretical Methods and Algorithms

Calculating vibrational spectra of molecules using tensor train decomposition

Maxim Rakhuba; Ivan Oseledets

J. Chem. Phys. 145, 124101 (2016) https://doi.org/10.1063/1.4962420

Abstract

View articletitled, Calculating vibrational spectra of molecules using tensor train decomposition

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A new approach to approximate equation-of-motion coupled cluster with triple excitations

Devin A. Matthews; John F. Stanton

J. Chem. Phys. 145, 124102 (2016) https://doi.org/10.1063/1.4962910

Abstract

View articletitled, A new approach to approximate equation-of-motion coupled cluster with triple excitations

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CHORUS

Computation of indirect nuclear spin–spin couplings with reduced complexity in pure and hybrid density functional approximations

Arne Luenser; Jörg Kussmann; Christian Ochsenfeld

J. Chem. Phys. 145, 124103 (2016) https://doi.org/10.1063/1.4962260

Abstract

View articletitled, Computation of indirect nuclear spin–spin couplings with reduced complexity in pure and hybrid density functional approximations

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The shell model for the exchange-correlation hole in the strong-correlation limit

Hilke Bahmann; Yongxi Zhou; Matthias Ernzerhof

J. Chem. Phys. 145, 124104 (2016) https://doi.org/10.1063/1.4962738

Abstract

View articletitled, The shell model for the exchange-correlation hole in the strong-correlation limit

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Blind test of density-functional-based methods on intermolecular interaction energies

DeCarlos E. Taylor; János G. Ángyán; Giulia Galli; Cui Zhang; Francois Gygi; Kimihiko Hirao; Jong Won Song; Kar Rahul; O. Anatole von Lilienfeld; Rafał Podeszwa; Ireneusz W. Bulik; Thomas M. Henderson; Gustavo E. Scuseria; Julien Toulouse; Roberto Peverati; Donald G. Truhlar; Krzysztof Szalewicz

J. Chem. Phys. 145, 124105 (2016) https://doi.org/10.1063/1.4961095

Abstract

View articletitled, Blind test of density-functional-based methods on intermolecular interaction energies

Supplementary Material

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CHORUS

TINKTEP: A fully self-consistent, mutually polarizable QM/MM approach based on the AMOEBA force field

Jacek Dziedzic; Yuezhi Mao; Yihan Shao; Jay Ponder; Teresa Head-Gordon; Martin Head-Gordon; Chris-Kriton Skylaris

J. Chem. Phys. 145, 124106 (2016) https://doi.org/10.1063/1.4962909

Abstract

View articletitled, TINKTEP: A fully self-consistent, mutually polarizable QM/MM approach based on the AMOEBA force field

Supplementary Material

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Geometries of low spin states of multi-centre transition metal complexes through extended broken symmetry variational Monte Carlo

Matteo Barborini; Leonardo Guidoni

J. Chem. Phys. 145, 124107 (2016) https://doi.org/10.1063/1.4963015

Abstract

View articletitled, Geometries of low spin states of multi-centre transition metal complexes through extended broken symmetry variational Monte Carlo

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Factorization and recomposition of molecular wave functions

R. Lefebvre

J. Chem. Phys. 145, 124108 (2016) https://doi.org/10.1063/1.4963099

Abstract

View articletitled, Factorization and recomposition of molecular wave functions

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Improved sampling and validation of frozen Gaussian approximation with surface hopping algorithm for nonadiabatic dynamics

Jianfeng Lu; Zhennan Zhou

J. Chem. Phys. 145, 124109 (2016) https://doi.org/10.1063/1.4963107

Abstract

View articletitled, Improved sampling and validation of frozen Gaussian approximation with surface hopping algorithm for nonadiabatic dynamics

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CHORUS

Automatic parametrization of non-polar implicit solvent models for the blind prediction of solvation free energies

Bao Wang; Zhixiong Zhao; Guo-Wei Wei

J. Chem. Phys. 145, 124110 (2016) https://doi.org/10.1063/1.4963193

Abstract

View articletitled, Automatic parametrization of non-polar implicit solvent models for the blind prediction of solvation free energies

Supplementary Material

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Theory of optical transitions in curved chromophores

William Barford; Max Marcus

J. Chem. Phys. 145, 124111 (2016) https://doi.org/10.1063/1.4962747

Abstract

View articletitled, Theory of optical transitions in curved chromophores

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Tuning vibrational mode localization with frequency windowing

Xiaolu Cheng; Justin J. Talbot; Ryan P. Steele

J. Chem. Phys. 145, 124112 (2016) https://doi.org/10.1063/1.4963109

Abstract

View articletitled, Tuning vibrational mode localization with frequency windowing

Supplementary Material

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CHORUS

Simulation of entangled polymer solutions

Airidas Korolkovas; Philipp Gutfreund; Jean-Louis Barrat

J. Chem. Phys. 145, 124113 (2016) https://doi.org/10.1063/1.4963400

Abstract

View articletitled, Simulation of entangled polymer solutions

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The “Fermi hole” and the correlation introduced by the symmetrization or the anti-symmetrization of the wave function

Emmanuel Giner; Lorenzo Tenti; Celestino Angeli; Jean-Paul Malrieu

J. Chem. Phys. 145, 124114 (2016) https://doi.org/10.1063/1.4963018

Abstract

View articletitled, The “Fermi hole” and the correlation introduced by the symmetrization or the anti-symmetrization of the wave function

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Local complete active space second-order perturbation theory using pair natural orbitals (PNO-CASPT2)

Filipe Menezes; Daniel Kats; Hans-Joachim Werner

J. Chem. Phys. 145, 124115 (2016) https://doi.org/10.1063/1.4963019

Abstract

View articletitled, Local complete active space second-order perturbation theory using pair natural orbitals (PNO-CASPT2)

Supplementary Material

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Modeling of molecular photocells: Application to two-level photovoltaic system with electron-hole interaction

Tahereh Nemati Aram; Petrutza Anghel-Vasilescu; Asghar Asgari; Matthias Ernzerhof; Didier Mayou

J. Chem. Phys. 145, 124116 (2016) https://doi.org/10.1063/1.4963335

Abstract

View articletitled, Modeling of molecular photocells: Application to two-level photovoltaic system with electron-hole interaction

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Floquet theory of radical pairs in radiofrequency magnetic fields

Hamish G. Hiscock; Daniel R. Kattnig; David E. Manolopoulos; P. J. Hore

J. Chem. Phys. 145, 124117 (2016) https://doi.org/10.1063/1.4963793

Abstract

View articletitled, Floquet theory of radical pairs in radiofrequency magnetic fields

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A highly accurate and efficient algorithm for electrostatic interactions of charged particles confined by parallel metallic plates

Samare Rostami; S. Alireza Ghasemi; Ehsan Nedaaee Oskoee

J. Chem. Phys. 145, 124118 (2016) https://doi.org/10.1063/1.4963667

Abstract

View articletitled, A highly accurate and efficient algorithm for electrostatic interactions of charged particles confined by parallel metallic plates

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Chemically driven fluid transport in long microchannels

Mingren Shen; Fangfu Ye; Rui Liu; Ke Chen; Mingcheng Yang; Marisol Ripoll

J. Chem. Phys. 145, 124119 (2016) https://doi.org/10.1063/1.4963721

Abstract

View articletitled, Chemically driven fluid transport in long microchannels

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Dimensional reduction of Markov state models from renormalization group theory

S. Orioli; P. Faccioli

J. Chem. Phys. 145, 124120 (2016) https://doi.org/10.1063/1.4963196

Abstract

View articletitled, Dimensional reduction of Markov state models from renormalization group theory

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Atoms, Molecules, and Clusters

Modeling the spectrum of the 2ν₂ and ν₄ states of ammonia to experimental accuracy

John C. Pearson; Shanshan Yu; Olivier Pirali

J. Chem. Phys. 145, 124301 (2016) https://doi.org/10.1063/1.4961656

Abstract

View articletitled, Modeling the spectrum of the 2ν2 and ν4 states of ammonia to experimental accuracy

Supplementary Material

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CHORUS

Mechanisms of site-specific photochemistry following core-shell ionization of chemically inequivalent carbon atoms in acetaldehyde (ethanal)

Sergey Zagorodskikh; John H. D. Eland; Vitali Zhaunerchyk; Melanie Mucke; Richard J. Squibb; Per Linusson; Raimund Feifel

J. Chem. Phys. 145, 124302 (2016) https://doi.org/10.1063/1.4962823

Abstract

View articletitled, Mechanisms of site-specific photochemistry following core-shell ionization of chemically inequivalent carbon atoms in acetaldehyde (ethanal)

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Relativistic state-specific multireference coupled cluster theory description for bond-breaking energy surfaces

Anirban Ghosh; Rajat K. Chaudhuri; Sudip Chattopadhyay

J. Chem. Phys. 145, 124303 (2016) https://doi.org/10.1063/1.4962911

Abstract

View articletitled, Relativistic state-specific multireference coupled cluster theory description for bond-breaking energy surfaces

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Electronic spectrum of jet cooled SiCN

Masaru Fukushima; Takashi Ishiwata

J. Chem. Phys. 145, 124304 (2016) https://doi.org/10.1063/1.4962504

Abstract

View articletitled, Electronic spectrum of jet cooled SiCN

Supplementary Material

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State-resolved dynamics study of the H + HS reaction on the ³A′ and ³A″ states with time-dependent quantum wave packet method

Hui Wu; Zhi-Xin Duan; Shu-Hui Yin; Guang-Jiu Zhao

J. Chem. Phys. 145, 124305 (2016) https://doi.org/10.1063/1.4962543

Abstract

View articletitled, State-resolved dynamics study of the H + HS reaction on the 3A′ and 3A″ states with time-dependent quantum wave packet method

Supplementary Material

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Stretching the threshold of reversible dynamics in silicon clusters: A case of carbon alloyed Si₆

Mohammed Azeezulla Nazrulla; Sailaja Krishnamurty

J. Chem. Phys. 145, 124306 (2016) https://doi.org/10.1063/1.4963339

Abstract

View articletitled, Stretching the threshold of reversible dynamics in silicon clusters: A case of carbon alloyed Si6

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Torsion and vibration-torsion levels of the S₁ and ground cation electronic states of para-fluorotoluene

Adrian M. Gardner; William D. Tuttle; Laura Whalley; Andrew Claydon; Joseph H. Carter; Timothy G. Wright

J. Chem. Phys. 145, 124307 (2016) https://doi.org/10.1063/1.4962822

Abstract

View articletitled, Torsion and vibration-torsion levels of the S1 and ground cation electronic states of para-fluorotoluene

Supplementary Material

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Two-color vibrational, femtosecond, fully resonant electronically enhanced CARS (FREE-CARS) of gas-phase nitric oxide

Hans U. Stauffer; Sukesh Roy; Jacob B. Schmidt; Paul J. Wrzesinski; James R. Gord

J. Chem. Phys. 145, 124308 (2016) https://doi.org/10.1063/1.4962834

Abstract

View articletitled, Two-color vibrational, femtosecond, fully resonant electronically enhanced CARS (FREE-CARS) of gas-phase nitric oxide

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Structural and spectroscopic characterization of methyl isocyanate, methyl cyanate, methyl fulminate, and acetonitrile N-oxide using highly correlated ab initio methods

S. Dalbouha; M. L. Senent; N. Komiha; R. Domínguez-Gómez

J. Chem. Phys. 145, 124309 (2016) https://doi.org/10.1063/1.4963186

Abstract

View articletitled, Structural and spectroscopic characterization of methyl isocyanate, methyl cyanate, methyl fulminate, and acetonitrile N-oxide using highly correlated ab initio methods

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Infrared Stark and Zeeman spectroscopy of OH–CO: The entrance channel complex along the OH + CO → trans-HOCO reaction pathway

Joseph T. Brice; Tao Liang; Paul L. Raston; Anne B. McCoy; Gary E. Douberly

J. Chem. Phys. 145, 124310 (2016) https://doi.org/10.1063/1.4963226

Abstract

View articletitled, Infrared Stark and Zeeman spectroscopy of OH–CO: The entrance channel complex along the OH + CO → trans-HOCO reaction pathway

Supplementary Material

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CHORUS

A spectroscopic case for SPSi detection: The third-row in a single molecule

Brian Finney; Ryan C. Fortenberry; Joseph S. Francisco; Kirk A. Peterson

J. Chem. Phys. 145, 124311 (2016) https://doi.org/10.1063/1.4963337

Abstract

View articletitled, A spectroscopic case for SPSi detection: The third-row in a single molecule

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Two-dimensional electronic spectroscopy can fully characterize the population transfer in molecular systems

Jakub Dostál; Barbora Benešová; Tobias Brixner

J. Chem. Phys. 145, 124312 (2016) https://doi.org/10.1063/1.4962577

Abstract

View articletitled, Two-dimensional electronic spectroscopy can fully characterize the population transfer in molecular systems

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Photoinduced intermolecular dynamics and subsequent fragmentation in VUV-ionized acetamide clusters

Marta Tarkanovskaja; Kuno Kooser; Helena Levola; Ergo Nõmmiste; Edwin Kukk

J. Chem. Phys. 145, 124313 (2016) https://doi.org/10.1063/1.4963224

Abstract

View articletitled, Photoinduced intermolecular dynamics and subsequent fragmentation in VUV-ionized acetamide clusters

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Conformation-specific spectroscopy of alkyl benzyl radicals: Effects of a radical center on the CH stretch infrared spectrum of an alkyl chain

Joseph A. Korn; Daniel P. Tabor; Edwin L. Sibert, III; Timothy S. Zwier

J. Chem. Phys. 145, 124314 (2016) https://doi.org/10.1063/1.4963227

Abstract

View articletitled, Conformation-specific spectroscopy of alkyl benzyl radicals: Effects of a radical center on the CH stretch infrared spectrum of an alkyl chain

Supplementary Material

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CHORUS

New Raman measurements for H₂O ice VII in the range of 300 cm⁻¹ to 4000 cm⁻¹ at pressures up to 120 GPa

Chang-Sheng Zha; John S. Tse; William A. Bassett

J. Chem. Phys. 145, 124315 (2016) https://doi.org/10.1063/1.4963320

Abstract

View articletitled, New Raman measurements for H2O ice VII in the range of 300 cm−1 to 4000 cm−1 at pressures up to 120 GPa

Supplementary Material

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CHORUS

Simultaneous manipulation and observation of multiple ro-vibrational eigenstates in solid para-hydrogen

Hiroyuki Katsuki; Kenji Ohmori

J. Chem. Phys. 145, 124316 (2016) https://doi.org/10.1063/1.4963223

Abstract

View articletitled, Simultaneous manipulation and observation of multiple ro-vibrational eigenstates in solid para-hydrogen

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Photoelectron spectroscopy of the hydroxymethoxide anion, H₂C(OH)O⁻

Allan M. Oliveira; Julia H. Lehman; Anne B. McCoy; W. Carl Lineberger

J. Chem. Phys. 145, 124317 (2016) https://doi.org/10.1063/1.4963225

Abstract

View articletitled, Photoelectron spectroscopy of the hydroxymethoxide anion, H2C(OH)O−

Supplementary Material

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CHORUS

The near-IR spectrum of NO(⁠ ${\tilde{X}}^{2} Π$ ⁠)-He detected through excitation into the $\tilde{A}$ -state continuum: A joint experimental and theoretical study

V. Beutner; S. G. Zhang; H. Meyer; J. Kłos

J. Chem. Phys. 145, 124318 (2016) https://doi.org/10.1063/1.4963228

Abstract

View articletitled, The near-IR spectrum of NO(⁠<math xmlns="http://www.w3.org/1998/Math/MathML"><msup xmlns=""><mrow><mover accent="true"><mrow><mi>X</mi></mrow><mrow><mo>̃</mo></mrow></mover></mrow><mrow><mn>2</mn></mrow></msup><mi mathvariant="normal" xmlns="">Π</mi></math>⁠)-He detected through excitation into the <math xmlns="http://www.w3.org/1998/Math/MathML"><mover accent="true" xmlns=""><mrow><mi>A</mi></mrow><mrow><mo>̃</mo></mrow></mover></math>-state continuum: A joint experimental and theoretical study

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CHORUS

High-pressure behavior of bromine confined in the one-dimensional channels of zeolite AlPO₄-5 single crystals

Zhaodong Liu; Zhen Yao; Mingguang Yao; Jiayin Lv; Shuanglong Chen; Quanjun Li; Hang Lv; Tianyi Wang; Shuangchen Lu; Ran Liu; Bo Liu; Jing Liu; Zhiqiang Chen; Bo Zou; Tian Cui; Bingbing Liu

J. Chem. Phys. 145, 124319 (2016) https://doi.org/10.1063/1.4963725

Abstract

View articletitled, High-pressure behavior of bromine confined in the one-dimensional channels of zeolite AlPO4-5 single crystals

Supplementary Material

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Wavelength dependent photoelectron circular dichroism of limonene studied by femtosecond multiphoton laser ionization and electron-ion coincidence imaging

Mohammad M. Rafiee Fanood; Maurice H. M. Janssen; Ivan Powis

J. Chem. Phys. 145, 124320 (2016) https://doi.org/10.1063/1.4963229

Abstract

View articletitled, Wavelength dependent photoelectron circular dichroism of limonene studied by femtosecond multiphoton laser ionization and electron-ion coincidence imaging

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Liquids, Glasses, and Crystals

Transition and post-transition metal ions in borate glasses: Borate ligand speciation, cluster formation, and their effect on glass transition and mechanical properties

D. Möncke; E. I. Kamitsos; D. Palles; R. Limbach; A. Winterstein-Beckmann; T. Honma; Z. Yao; T. Rouxel; L. Wondraczek

J. Chem. Phys. 145, 124501 (2016) https://doi.org/10.1063/1.4962323

Abstract

View articletitled, Transition and post-transition metal ions in borate glasses: Borate ligand speciation, cluster formation, and their effect on glass transition and mechanical properties

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Polarity formation in crystals with long range molecular interactions: A Monte Carlo study

Luigi Cannavacciuolo; Jürg Hulliger

J. Chem. Phys. 145, 124502 (2016) https://doi.org/10.1063/1.4962744

Abstract

View articletitled, Polarity formation in crystals with long range molecular interactions: A Monte Carlo study

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Nonlocal electrostatics in ionic liquids: The key to an understanding of the screening decay length and screened interactions

Roland Kjellander

J. Chem. Phys. 145, 124503 (2016) https://doi.org/10.1063/1.4962756

Abstract

View articletitled, Nonlocal electrostatics in ionic liquids: The key to an understanding of the screening decay length and screened interactions

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Time-resolved study of laser initiated shock wave propagation in superfluid ⁴He

Allan Garcia; Xavier Buelna; Evgeny Popov; Jussi Eloranta

J. Chem. Phys. 145, 124504 (2016) https://doi.org/10.1063/1.4963097

Abstract

View articletitled, Time-resolved study of laser initiated shock wave propagation in superfluid 4He

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Statistics of silicate units in binary glasses

Anuraag Gaddam; Lionel Montagne; José M. F. Ferreira

J. Chem. Phys. 145, 124505 (2016) https://doi.org/10.1063/1.4963341

Abstract

View articletitled, Statistics of silicate units in binary glasses

Supplementary Material

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Simultaneous specific heat, thermal conductivity and imaging evaluations in thin samples of 8CB liquid crystal dispersed with microemulsion of DDAB/water micelles

S. Paoloni; F. Mercuri; U. Zammit

J. Chem. Phys. 145, 124506 (2016) https://doi.org/10.1063/1.4963342

Abstract

View articletitled, Simultaneous specific heat, thermal conductivity and imaging evaluations in thin samples of 8CB liquid crystal dispersed with microemulsion of DDAB/water micelles

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Ab initio molecular dynamics study of H-bonding and proton transfer in the phosphoric acid–N,N-Dimethylformamide system

Irina V. Fedorova; Michael A. Krestyaninov; Lyubov P. Safonova

J. Chem. Phys. 145, 124507 (2016) https://doi.org/10.1063/1.4963401

Abstract

View articletitled, Ab initio molecular dynamics study of H-bonding and proton transfer in the phosphoric acid–N,N-Dimethylformamide system

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Collective water dynamics in the first solvation shell drive the NMR relaxation of aqueous quadrupolar cations

Antoine Carof; Mathieu Salanne; Thibault Charpentier; Benjamin Rotenberg

J. Chem. Phys. 145, 124508 (2016) https://doi.org/10.1063/1.4963682

Abstract

View articletitled, Collective water dynamics in the first solvation shell drive the NMR relaxation of aqueous quadrupolar cations

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IR spectra of water droplets in no man’s land and the location of the liquid-liquid critical point

Yicun Ni; J. L. Skinner

J. Chem. Phys. 145, 124509 (2016) https://doi.org/10.1063/1.4963736

Abstract

View articletitled, IR spectra of water droplets in no man’s land and the location of the liquid-liquid critical point

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CHORUS

Surfaces, Interfaces, and Materials

Influence of Marangoni flows on the dynamics of isothermal A + B → C reaction fronts

R. Tiani; L. Rongy

J. Chem. Phys. 145, 124701 (2016) https://doi.org/10.1063/1.4962580

Abstract

View articletitled, Influence of Marangoni flows on the dynamics of isothermal A + B → C reaction fronts

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Can we approach the gas–liquid critical point using slab simulations of two coexisting phases?

Florent Goujon; Aziz Ghoufi; Patrice Malfreyt; Dominic J. Tildesley

J. Chem. Phys. 145, 124702 (2016) https://doi.org/10.1063/1.4962820

Abstract

View articletitled, Can we approach the gas–liquid critical point using slab simulations of two coexisting phases?

Supplementary Material

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First-principles-based simulation of interlayer water and alkali metal ions in weathered biotite

Takashi Ikeda

J. Chem. Phys. 145, 124703 (2016) https://doi.org/10.1063/1.4963017

Abstract

View articletitled, First-principles-based simulation of interlayer water and alkali metal ions in weathered biotite

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Molecular spin on surface: From strong correlation to dispersion interactions

Yachao Zhang

J. Chem. Phys. 145, 124704 (2016) https://doi.org/10.1063/1.4963338

Abstract

View articletitled, Molecular spin on surface: From strong correlation to dispersion interactions

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Diffusion quantum Monte Carlo study of martensitic phase transition energetics: The case of phosphorene

Kyle G. Reeves; Yi Yao; Yosuke Kanai

J. Chem. Phys. 145, 124705 (2016) https://doi.org/10.1063/1.4962759

Abstract

View articletitled, Diffusion quantum Monte Carlo study of martensitic phase transition energetics: The case of phosphorene

Supplementary Material

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CHORUS

Ionization at a solid-water interface in an applied electric field: Charge regulation

Ryuichi Okamoto; Akira Onuki

J. Chem. Phys. 145, 124706 (2016) https://doi.org/10.1063/1.4963100

Abstract

View articletitled, Ionization at a solid-water interface in an applied electric field: Charge regulation

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Ripening kinetics of bubbles: A molecular dynamics study

Hiroshi Watanabe; Hajime Inaoka; Nobuyasu Ito

J. Chem. Phys. 145, 124707 (2016) https://doi.org/10.1063/1.4963160

Abstract

View articletitled, Ripening kinetics of bubbles: A molecular dynamics study

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Carbon membranes for efficient water-ethanol separation

Simon Gravelle; Hiroaki Yoshida; Laurent Joly; Christophe Ybert; Lydéric Bocquet

J. Chem. Phys. 145, 124708 (2016) https://doi.org/10.1063/1.4963098

Abstract

View articletitled, Carbon membranes for efficient water-ethanol separation

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The role of the cationic Pt sites in the adsorption properties of water and ethanol on the Pt₄/Pt(111) and Pt₄/CeO₂(111) substrates: A density functional theory investigation

Yohanna Seminovski; Polina Tereshchuk; Adam Kiejna; Juarez L. F. Da Silva

J. Chem. Phys. 145, 124709 (2016) https://doi.org/10.1063/1.4963162

Abstract

View articletitled, The role of the cationic Pt sites in the adsorption properties of water and ethanol on the Pt4/Pt(111) and Pt4/CeO2(111) substrates: A density functional theory investigation

Supplementary Material

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Temperature and pressure dependence of the interfacial free energy against a hard surface in contact with water and decane

Henry S. Ashbaugh; Natalia da Silva Moura; Hayden Houser; Yang Wang; Amy Goodson; J. Wesley Barnett

J. Chem. Phys. 145, 124710 (2016) https://doi.org/10.1063/1.4963692

Abstract

View articletitled, Temperature and pressure dependence of the interfacial free energy against a hard surface in contact with water and decane

Supplementary Material

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CHORUS

Polymers and Soft Matter

Structure and dynamics of polyelectrolyte surfactant mixtures under conditions of surfactant excess

Ingo Hoffmann; Miriam Simon; Bela Farago; Ralf Schweins; Peter Falus; Olaf Holderer; Michael Gradzielski

J. Chem. Phys. 145, 124901 (2016) https://doi.org/10.1063/1.4962581

Abstract

View articletitled, Structure and dynamics of polyelectrolyte surfactant mixtures under conditions of surfactant excess

Supplementary Material

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Atomic level insights into realistic molecular models of dendrimer-drug complexes through MD simulations

Vaibhav Jain; Prabal K. Maiti; Prasad V. Bharatam

J. Chem. Phys. 145, 124902 (2016) https://doi.org/10.1063/1.4962582

Abstract

View articletitled, Atomic level insights into realistic molecular models of dendrimer-drug complexes through MD simulations

Supplementary Material

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Image method for induced surface charge from many-body system of dielectric spheres

Jian Qin; Juan J. de Pablo; Karl F. Freed

J. Chem. Phys. 145, 124903 (2016) https://doi.org/10.1063/1.4962832

Abstract

View articletitled, Image method for induced surface charge from many-body system of dielectric spheres

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Vapour-liquid coexistence of an active Lennard-Jones fluid

Vasileios Prymidis; Siddharth Paliwal; Marjolein Dijkstra; Laura Filion

J. Chem. Phys. 145, 124904 (2016) https://doi.org/10.1063/1.4963191

Abstract

View articletitled, Vapour-liquid coexistence of an active Lennard-Jones fluid

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Biological Molecules and Networks

Accelerating potential of mean force calculations for lipid membrane permeation: System size, reaction coordinate, solute-solute distance, and cutoffs

Naomi Nitschke; Kalina Atkovska; Jochen S. Hub

J. Chem. Phys. 145, 125101 (2016) https://doi.org/10.1063/1.4963192

Abstract

View articletitled, Accelerating potential of mean force calculations for lipid membrane permeation: System size, reaction coordinate, solute-solute distance, and cutoffs

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LETTERS TO THE EDITOR

Notes

Note: Caldeira-Leggett model describes dynamics of hydrogen atoms on graphene

Fabian Gottwald; Matteo Bonfanti; Rocco Martinazzo; Sergei D. Ivanov; Oliver Kühn

J. Chem. Phys. 145, 126101 (2016) https://doi.org/10.1063/1.4963737

Extract

View articletitled, Note: Caldeira-Leggett model describes dynamics of hydrogen atoms on graphene

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Errata

Erratum: “Kinetic-energy matrix elements for atomic Hylleraas-CI wave functions” [J. Chem. Phys. 144, 204110 (2016)]

Frank E. Harris

J. Chem. Phys. 145, 129901 (2016) https://doi.org/10.1063/1.4963187

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View articletitled, Erratum: “Kinetic-energy matrix elements for atomic Hylleraas-CI wave functions” [J. Chem. Phys. 144, 204110 (2016)]

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