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EDITORIALS

Understanding lead halide perovskites

In Special Collection: Lead Halide Perovskites

Xiaoyang Zhu

J. Chem. Phys. 153, 030401 (2020) https://doi.org/10.1063/5.0020414

Extract

View articletitled, Understanding lead halide perovskites

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PERSPECTIVES

Femtosecond stimulated Raman spectro-microscopy for probing chemical reaction dynamics in solid-state materials

Alyssa A. Cassabaum; Kajari Bera; Christopher C. Rich; Bailey R. Nebgen; Siu Yi Kwang; Margaret L. Clapham; Renee R. Frontiera

J. Chem. Phys. 153, 030901 (2020) https://doi.org/10.1063/5.0009976

Abstract

View articletitled, Femtosecond stimulated Raman spectro-microscopy for probing chemical reaction dynamics in solid-state materials

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COMMUNICATIONS

Threshold photoelectron spectroscopy of the methoxy radical

Xiaofeng Tang; Xiaoxiao Lin; Gustavo A. Garcia; Jean-Christophe Loison; Christa Fittschen; Xuejun Gu; Weijun Zhang; Laurent Nahon

J. Chem. Phys. 153, 031101 (2020) https://doi.org/10.1063/5.0016146

Abstract

View articletitled, Threshold photoelectron spectroscopy of the methoxy radical

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The quantum-Ehrenfest method with the inclusion of an IR pulse: Application to electron dynamics of the allene radical cation

Thierry Tran; Andrew J. Jenkins; Graham A. Worth; Michael A. Robb

J. Chem. Phys. 153, 031102 (2020) https://doi.org/10.1063/5.0015937

Abstract

View articletitled, The quantum-Ehrenfest method with the inclusion of an IR pulse: Application to electron dynamics of the allene radical cation

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ARTICLES

Theoretical Methods and Algorithms

A structural modeling approach to solid solutions based on the similar atomic environment

Fuyang Tian; De-Ye Lin; Xingyu Gao; Ya-Fan Zhao; Hai-Feng Song

J. Chem. Phys. 153, 034101 (2020) https://doi.org/10.1063/5.0014094

Abstract

View articletitled, A structural modeling approach to solid solutions based on the similar atomic environment

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Machine learning prediction of self-diffusion in Lennard-Jones fluids

In Special Collection: Machine Learning Meets Chemical Physics

Joshua P. Allers; Jacob A. Harvey; Fernando H. Garzon; Todd M. Alam

J. Chem. Phys. 153, 034102 (2020) https://doi.org/10.1063/5.0011512

Abstract

View articletitled, Machine learning prediction of self-diffusion in Lennard-Jones fluids

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Consistent description of ion-specificity in bulk and at interfaces by solvent implicit simulations and mean-field theory

Alexandre P. dos Santos; Yuki Uematsu; Alexander Rathert; Philip Loche; Roland R. Netz

J. Chem. Phys. 153, 034103 (2020) https://doi.org/10.1063/5.0016103

Abstract

View articletitled, Consistent description of ion-specificity in bulk and at interfaces by solvent implicit simulations and mean-field theory

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Improving double-ended transition state searches for soft-matter systems

K. Röder; D. J. Wales

J. Chem. Phys. 153, 034104 (2020) https://doi.org/10.1063/5.0011829

Abstract

View articletitled, Improving double-ended transition state searches for soft-matter systems

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A theoretical perspective on the suitability of bimodal Floquet theory in the description of heteronuclear decoupling in solids

Rajat Garg; Ramesh Ramachandran

J. Chem. Phys. 153, 034105 (2020) https://doi.org/10.1063/5.0012894

Abstract

View articletitled, A theoretical perspective on the suitability of bimodal Floquet theory in the description of heteronuclear decoupling in solids

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Theory of coherent averaging in magnetic resonance using effective Hamiltonians

Rajat Garg; Ramesh Ramachandran

J. Chem. Phys. 153, 034106 (2020) https://doi.org/10.1063/5.0012892

Abstract

View articletitled, Theory of coherent averaging in magnetic resonance using effective Hamiltonians

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NECI: N-Electron Configuration Interaction with an emphasis on state-of-the-art stochastic methods

In Special Collection: Electronic Structure Software , Chemical Physics Software Collection

J. Chem. Phys. 153, 034107 (2020) https://doi.org/10.1063/5.0005754

Abstract

View articletitled, NECI: N-Electron Configuration Interaction with an emphasis on state-of-the-art stochastic methods

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Entropic transport in a crowded medium

A. Arango-Restrepo; J. M. Rubi

J. Chem. Phys. 153, 034108 (2020) https://doi.org/10.1063/5.0008517

Abstract

View articletitled, Entropic transport in a crowded medium

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Implementation of the iterative triples model CC3 for excitation energies using pair natural orbitals and Laplace transformation techniques

Marius S. Frank; Gunnar Schmitz; Christof Hättig

J. Chem. Phys. 153, 034109 (2020) https://doi.org/10.1063/5.0012597

Abstract

View articletitled, Implementation of the iterative triples model CC3 for excitation energies using pair natural orbitals and Laplace transformation techniques

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Time-dependent optimized coupled-cluster method for multielectron dynamics. III. A second-order many-body perturbation approximation

Himadri Pathak; Takeshi Sato; Kenichi L. Ishikawa

J. Chem. Phys. 153, 034110 (2020) https://doi.org/10.1063/5.0008789

Abstract

View articletitled, Time-dependent optimized coupled-cluster method for multielectron dynamics. III. A second-order many-body perturbation approximation

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Polariton mediated resonance energy transfer in a fluid

Dale Green; Garth A. Jones; A. Salam

J. Chem. Phys. 153, 034111 (2020) https://doi.org/10.1063/5.0011562

Abstract

View articletitled, Polariton mediated resonance energy transfer in a fluid

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Real-space formulation of the stress tensor for $O (N)$ density functional theory: Application to high temperature calculations

Abhiraj Sharma; Sebastien Hamel; Mandy Bethkenhagen; John E. Pask; Phanish Suryanarayana

J. Chem. Phys. 153, 034112 (2020) https://doi.org/10.1063/5.0016783

Abstract

View articletitled, Real-space formulation of the stress tensor for <math xmlns="http://www.w3.org/1998/Math/MathML"><mi mathvariant="script" xmlns="">O</mi><mrow xmlns=""><mo>(</mo><mrow><mi>N</mi></mrow><mo>)</mo></mrow></math> density functional theory: Application to high temperature calculations

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CHORUS

Efficient ab initio calculation of electronic stopping in disordered systems via geometry pre-sampling: Application to liquid water

Bin Gu; Brian Cunningham; Daniel Muñoz Santiburcio; Fabiana Da Pieve; Emilio Artacho; Jorge Kohanoff

J. Chem. Phys. 153, 034113 (2020) https://doi.org/10.1063/5.0014276

Abstract

View articletitled, Efficient ab initio calculation of electronic stopping in disordered systems via geometry pre-sampling: Application to liquid water

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Temperature relaxation in binary hard-sphere mixture system: Molecular dynamics and kinetic theory study

Shigenori Tanaka; Kohei Shimamura

J. Chem. Phys. 153, 034114 (2020) https://doi.org/10.1063/5.0011181

Abstract

View articletitled, Temperature relaxation in binary hard-sphere mixture system: Molecular dynamics and kinetic theory study

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Comparison of umbrella sampling and steered molecular dynamics methods for computing free energy profiles of aromatic substrates through phospholipid bilayers

Sang Young Noh; Rebecca Notman

J. Chem. Phys. 153, 034115 (2020) https://doi.org/10.1063/5.0016114

Abstract

View articletitled, Comparison of umbrella sampling and steered molecular dynamics methods for computing free energy profiles of aromatic substrates through phospholipid bilayers

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Effect of charge-transfer states on the vibrationally resolved absorption spectra and exciton dynamics in ZnPc aggregates: Simulations from a non-Makovian stochastic Schrödinger equation

In Special Collection: 65 Years of Electron Transfer

Shishi Feng; Yu-Chen Wang; Yaling Ke; WanZhen Liang; Yi Zhao

J. Chem. Phys. 153, 034116 (2020) https://doi.org/10.1063/5.0013935

Abstract

View articletitled, Effect of charge-transfer states on the vibrationally resolved absorption spectra and exciton dynamics in ZnPc aggregates: Simulations from a non-Makovian stochastic Schrödinger equation

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Two-dimensional Raman spectroscopy of Lennard-Jones liquids via ring-polymer molecular dynamics

Zhengqing Tong; Pablo E. Videla; Kenneth A. Jung; Victor S. Batista; Xiang Sun

J. Chem. Phys. 153, 034117 (2020) https://doi.org/10.1063/5.0015436

Abstract

View articletitled, Two-dimensional Raman spectroscopy of Lennard-Jones liquids via ring-polymer molecular dynamics

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CHORUS

Atoms, Molecules, and Clusters

Photoisomerization-coupled electron transfer

In Special Collection: 65 Years of Electron Transfer

Jakub K. Sowa; Emily A. Weiss; Tamar Seideman

J. Chem. Phys. 153, 034301 (2020) https://doi.org/10.1063/5.0013468

Abstract

View articletitled, Photoisomerization-coupled electron transfer

Supplementary Material

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CHORUS

Decoupling vibration and electron energy dependencies in the photoelectron circular dichroism of a terpene, 3-carene

Hassan Ganjitabar; Gustavo A. Garcia; Laurent Nahon; Ivan Powis

J. Chem. Phys. 153, 034302 (2020) https://doi.org/10.1063/5.0013448

Abstract

View articletitled, Decoupling vibration and electron energy dependencies in the photoelectron circular dichroism of a terpene, 3-carene

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Pulsed two-photon coherent control of channelrhodopsin-2 photocurrent in live brain cells

Cyrille Lavigne; Paul Brumer

J. Chem. Phys. 153, 034303 (2020) https://doi.org/10.1063/5.0012642

Abstract

View articletitled, Pulsed two-photon coherent control of channelrhodopsin-2 photocurrent in live brain cells

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The structure of ScC₂ (⁠ $\tilde{X}$ ²A₁): A combined Fourier transform microwave/millimeter-wave spectroscopic and computational study

M. A. Burton; Q. Cheng; D. T. Halfen; J. H. Lane; N. J. DeYonker; L. M. Ziurys

J. Chem. Phys. 153, 034304 (2020) https://doi.org/10.1063/5.0008746

Abstract

View articletitled, The structure of ScC2 (⁠<math xmlns="http://www.w3.org/1998/Math/MathML"><mrow xmlns=""><mover accent="true"><mrow><mtext>X</mtext></mrow><mo>̃</mo></mover></mrow></math>2A1): A combined Fourier transform microwave/millimeter-wave spectroscopic and computational study

Supplementary Material

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CHORUS

Combined experimental and theoretical study on the ultraviolet photodissociation dynamics of 1-bromo-2,6-difluorobenzene in 267 nm–234 nm

Chao He; Rongrong Yin; Gaoming Hu; Xueyao Zhou; Yang Chen; Dongfeng Zhao; Bin Jiang

J. Chem. Phys. 153, 034305 (2020) https://doi.org/10.1063/5.0010823

Abstract

View articletitled, Combined experimental and theoretical study on the ultraviolet photodissociation dynamics of 1-bromo-2,6-difluorobenzene in 267 nm–234 nm

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Elucidating the effect of the ionic liquid type and alkyl chain length on the stability of ionic liquid–iron porphyrin complexes

Atiya Banerjee; Jindal K. Shah

J. Chem. Phys. 153, 034306 (2020) https://doi.org/10.1063/5.0007815

Abstract

View articletitled, Elucidating the effect of the ionic liquid type and alkyl chain length on the stability of ionic liquid–iron porphyrin complexes

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CHORUS

Establishing the structural motifs present in small ammonium and aminium bisulfate clusters of relevance to atmospheric new particle formation

John J. Kreinbihl; Nicoline C. Frederiks; Sarah E. Waller; Yi Yang; Christopher J. Johnson

J. Chem. Phys. 153, 034307 (2020) https://doi.org/10.1063/5.0015094

Abstract

View articletitled, Establishing the structural motifs present in small ammonium and aminium bisulfate clusters of relevance to atmospheric new particle formation

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CHORUS

Liquids, Glasses, and Crystals

Demixing and tetratic ordering in some binary mixtures of hard superellipses

Sakine Mizani; Péter Gurin; Roohollah Aliabadi; Hamdollah Salehi; Szabolcs Varga

J. Chem. Phys. 153, 034501 (2020) https://doi.org/10.1063/5.0009705

Abstract

View articletitled, Demixing and tetratic ordering in some binary mixtures of hard superellipses

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Nonequilibrium free-energy profile of charge-transfer reaction in polarizable solvent studied using solvent-polarizable three-dimensional reference interaction-site model theory

Tsuyoshi Yamaguchi; Norio Yoshida

J. Chem. Phys. 153, 034502 (2020) https://doi.org/10.1063/5.0013083

Abstract

View articletitled, Nonequilibrium free-energy profile of charge-transfer reaction in polarizable solvent studied using solvent-polarizable three-dimensional reference interaction-site model theory

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Surfaces, Interfaces, and Materials

Wilhelmy equation revisited: A lightweight method to measure liquid–vapor, solid–liquid, and solid–vapor interfacial tensions from a single molecular dynamics simulation

Yuta Imaizumi; Takeshi Omori; Hiroki Kusudo; Carlos Bistafa; Yasutaka Yamaguchi

J. Chem. Phys. 153, 034701 (2020) https://doi.org/10.1063/5.0011979

Abstract

View articletitled, Wilhelmy equation revisited: A lightweight method to measure liquid–vapor, solid–liquid, and solid–vapor interfacial tensions from a single molecular dynamics simulation

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An accurate and transferable machine learning potential for carbon

In Special Collection: Machine Learning Meets Chemical Physics

Patrick Rowe; Volker L. Deringer; Piero Gasparotto; Gábor Csányi; Angelos Michaelides

J. Chem. Phys. 153, 034702 (2020) https://doi.org/10.1063/5.0005084

Abstract

View articletitled, An accurate and transferable machine learning potential for carbon

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Optical properties of charged excitons in two-dimensional semiconductors

In Special Collection: 2D Materials

M. M. Glazov

J. Chem. Phys. 153, 034703 (2020) https://doi.org/10.1063/5.0012475

Abstract

View articletitled, Optical properties of charged excitons in two-dimensional semiconductors

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Direct and trapping-mediated pathways to dissociative chemisorption: CH₄ dissociation on Ir(111) with step defects

Bret Jackson

J. Chem. Phys. 153, 034704 (2020) https://doi.org/10.1063/5.0012252

Abstract

View articletitled, Direct and trapping-mediated pathways to dissociative chemisorption: CH4 dissociation on Ir(111) with step defects

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Heterojunction of CuO nanoclusters with TiO₂ for photo-oxidation of organic compounds and for hydrogen production

In Special Collection: Photocatalysis and Photoelectrochemistry

Maria Guadalupe Méndez-Medrano; Ewa Kowalska; Bunsho Ohtani; Daniel Bahena Uribe; Christophe Colbeau-Justin; Sven Rau; José Luis Rodríguez-López; Hynd Remita

J. Chem. Phys. 153, 034705 (2020) https://doi.org/10.1063/5.0015277

Abstract

View articletitled, Heterojunction of CuO nanoclusters with TiO2 for photo-oxidation of organic compounds and for hydrogen production

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Light–matter coupling and non-equilibrium dynamics of exchange-split trions in monolayer WS₂

In Special Collection: 2D Materials

Jonas Zipfel; Koloman Wagner; Jonas D. Ziegler; Takashi Taniguchi; Kenji Watanabe; Marina A. Semina; Alexey Chernikov

J. Chem. Phys. 153, 034706 (2020) https://doi.org/10.1063/5.0012721

Abstract

View articletitled, Light–matter coupling and non-equilibrium dynamics of exchange-split trions in monolayer WS2

Supplementary Material

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Polymers and Soft Matter

Exact sampling of polymer conformations using Brownian bridges

Shiyan Wang; Doraiswami Ramkrishna; Vivek Narsimhan

J. Chem. Phys. 153, 034901 (2020) https://doi.org/10.1063/5.0010368

Abstract

View articletitled, Exact sampling of polymer conformations using Brownian bridges

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Nonmonotonic adsorption behavior of semiflexible polymers

Jian Jiang

J. Chem. Phys. 153, 034902 (2020) https://doi.org/10.1063/5.0014209

Abstract

View articletitled, Nonmonotonic adsorption behavior of semiflexible polymers

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Self-assembly and entropic effects in pear-shaped colloid systems. I. Shape sensitivity of bilayer phases in colloidal pear-shaped particle systems

Philipp W. A. Schönhöfer; Matthieu Marechal; Douglas J. Cleaver; Gerd E. Schröder-Turk

J. Chem. Phys. 153, 034903 (2020) https://doi.org/10.1063/5.0007286

Abstract

View articletitled, Self-assembly and entropic effects in pear-shaped colloid systems. I. Shape sensitivity of bilayer phases in colloidal pear-shaped particle systems

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Self-assembly and entropic effects in pear-shaped colloid systems. II. Depletion attraction of pear-shaped particles in a hard-sphere solvent

Philipp W. A. Schönhöfer; Matthieu Marechal; Douglas J. Cleaver; Gerd E. Schröder-Turk

J. Chem. Phys. 153, 034904 (2020) https://doi.org/10.1063/5.0007287

Abstract

View articletitled, Self-assembly and entropic effects in pear-shaped colloid systems. II. Depletion attraction of pear-shaped particles in a hard-sphere solvent

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Biological Molecules and Networks

Modeling the structure and infrared spectra of omega-3 fatty acid esters

Wenting Meng; Yaoyukun Jiang; Daniel Rothschild; Mark Lipke; Gene Hall; Lu Wang

J. Chem. Phys. 153, 035101 (2020) https://doi.org/10.1063/5.0015402

Abstract

View articletitled, Modeling the structure and infrared spectra of omega-3 fatty acid esters

Supplementary Material

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Resistive amplitude fingerprints during translocation of linear molecules through charged solid-state nanopores

Sebastian Sensale; Ceming Wang; Hsueh-Chia Chang

J. Chem. Phys. 153, 035102 (2020) https://doi.org/10.1063/5.0013195

Abstract

View articletitled, Resistive amplitude fingerprints during translocation of linear molecules through charged solid-state nanopores

Supplementary Material

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CHARMM-GUI supports the Amber force fields

In Special Collection: Classical Molecular Dynamics (MD) Simulations: Codes, Algorithms, Force fields, and Applications , Chemical Physics Software Collection

Jumin Lee; Manuel Hitzenberger; Manuel Rieger; Nathan R. Kern; Martin Zacharias; Wonpil Im

J. Chem. Phys. 153, 035103 (2020) https://doi.org/10.1063/5.0012280

Abstract

View articletitled, CHARMM-GUI supports the Amber force fields

Supplementary Material

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CHORUS

A coarse-grained model of dimethyl sulfoxide for molecular dynamics simulations with lipid membranes

Shobhna; Monika Kumari; Hemant K. Kashyap

J. Chem. Phys. 153, 035104 (2020) https://doi.org/10.1063/5.0014614

Abstract

View articletitled, A coarse-grained model of dimethyl sulfoxide for molecular dynamics simulations with lipid membranes

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Molecular dynamics study of lipid bilayers modeling outer and inner leaflets of plasma membranes of mouse hepatocytes. I. Differences in physicochemical properties between the two leaflets

Yoshimichi Andoh; Shiho Hayakawa; Susumu Okazaki

J. Chem. Phys. 153, 035105 (2020) https://doi.org/10.1063/5.0012676

Abstract

View articletitled, Molecular dynamics study of lipid bilayers modeling outer and inner leaflets of plasma membranes of mouse hepatocytes. I. Differences in physicochemical properties between the two leaflets

Supplementary Material

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PERSPECTIVES

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Theoretical Methods and Algorithms

Atoms, Molecules, and Clusters

Liquids, Glasses, and Crystals

Surfaces, Interfaces, and Materials

Polymers and Soft Matter

Biological Molecules and Networks

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