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EDITORIALS

Electronic structure software

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

C. David Sherrill; David E. Manolopoulos; Todd J. Martínez; Angelos Michaelides

J. Chem. Phys. 153, 070401 (2020) https://doi.org/10.1063/5.0023185

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View articletitled, Electronic structure software

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PERSPECTIVES

From hard spheres and cubes to nonequilibrium maps with thirty-some years of thermostatted molecular dynamics

William Graham Hoover; Carol Griswold Hoover

J. Chem. Phys. 153, 070901 (2020) https://doi.org/10.1063/5.0019038

Abstract

View articletitled, From hard spheres and cubes to nonequilibrium maps with thirty-some years of thermostatted molecular dynamics

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Dyson-orbital concepts for description of electrons in molecules

J. V. Ortiz

J. Chem. Phys. 153, 070902 (2020) https://doi.org/10.1063/5.0016472

Abstract

View articletitled, Dyson-orbital concepts for description of electrons in molecules

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COMMUNICATIONS

Ground and excited state exciton polarons in monolayer MoSe₂

In Special Collection: 2D Materials

Thomas Goldstein; Yueh-Chun Wu; Shao-Yu Chen; Takashi Taniguchi; Kenji Watanabe; Kalman Varga; Jun Yan

J. Chem. Phys. 153, 071101 (2020) https://doi.org/10.1063/5.0013092

Abstract

View articletitled, Ground and excited state exciton polarons in monolayer MoSe2

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CHORUS

ARTICLES

Theoretical Methods and Algorithms

A GPU implementation of classical density functional theory for rapid prediction of gas adsorption in nanoporous materials

Musen Zhou; Jianzhong Wu

J. Chem. Phys. 153, 074101 (2020) https://doi.org/10.1063/5.0020797

Abstract

View articletitled, A GPU implementation of classical density functional theory for rapid prediction of gas adsorption in nanoporous materials

Supplementary Material

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CHORUS

Static and optical anapole magnetizabilities and polarizabilities

Paolo Lazzeretti

J. Chem. Phys. 153, 074102 (2020) https://doi.org/10.1063/5.0019937

Abstract

View articletitled, Static and optical anapole magnetizabilities and polarizabilities

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Difference projection-after-variation double-hybrid density functional theory applied to the calculation of vertical excitation energies

Emily M. Kempfer-Robertson; Thomas Dane Pike; Lee M. Thompson

J. Chem. Phys. 153, 074103 (2020) https://doi.org/10.1063/5.0017222

Abstract

View articletitled, Difference projection-after-variation double-hybrid density functional theory applied to the calculation of vertical excitation energies

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Data-driven kinetic energy density fitting for orbital-free DFT: Linear vs Gaussian process regression

In Special Collection: Machine Learning Meets Chemical Physics

Sergei Manzhos; Pavlo Golub

J. Chem. Phys. 153, 074104 (2020) https://doi.org/10.1063/5.0015042

Abstract

View articletitled, Data-driven kinetic energy density fitting for orbital-free DFT: Linear vs Gaussian process regression

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Identifying materials with charge–spin physics using charge–spin susceptibility computed from first principles

J. N. B. Rodrigues; Lucas K. Wagner

J. Chem. Phys. 153, 074105 (2020) https://doi.org/10.1063/1.5144911

Abstract

View articletitled, Identifying materials with charge–spin physics using charge–spin susceptibility computed from first principles

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CHORUS

Full-quantum descriptions of molecular systems from constrained nuclear–electronic orbital density functional theory

Xi Xu; Yang Yang

J. Chem. Phys. 153, 074106 (2020) https://doi.org/10.1063/5.0014001

Abstract

View articletitled, Full-quantum descriptions of molecular systems from constrained nuclear–electronic orbital density functional theory

Supplementary Material

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H₂O–CO and D₂O–CO complexes: Intra- and intermolecular rovibrational states from full-dimensional and fully coupled quantum calculations

Peter M. Felker; Zlatko Bačić

J. Chem. Phys. 153, 074107 (2020) https://doi.org/10.1063/5.0020566

Abstract

View articletitled, H2O–CO and D2O–CO complexes: Intra- and intermolecular rovibrational states from full-dimensional and fully coupled quantum calculations

Supplementary Material

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CHORUS

Theory of exciton transport in molecular crystals strongly coupled to a cavity: A temperature-dependent variational approach

Jingyu Liu; Qing Zhao; Ning Wu

J. Chem. Phys. 153, 074108 (2020) https://doi.org/10.1063/5.0014820

Abstract

View articletitled, Theory of exciton transport in molecular crystals strongly coupled to a cavity: A temperature-dependent variational approach

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Accelerated kinetic Monte Carlo: A case study; vacancy and dumbbell interstitial diffusion traps in concentrated solid solution alloys

Keyvan Ferasat; Yuri N. Osetsky; Alexander V. Barashev; Yanwen Zhang; Zhongwen Yao; Laurent Karim Béland

J. Chem. Phys. 153, 074109 (2020) https://doi.org/10.1063/5.0015039

Abstract

View articletitled, Accelerated kinetic Monte Carlo: A case study; vacancy and dumbbell interstitial diffusion traps in concentrated solid solution alloys

Supplementary Material

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CHORUS

Activation energies and the extended jump model: How temperature affects reorientation and hydrogen-bond exchange dynamics in water

Zeke A. Piskulich; Damien Laage; Ward H. Thompson

J. Chem. Phys. 153, 074110 (2020) https://doi.org/10.1063/5.0020015

Abstract

View articletitled, Activation energies and the extended jump model: How temperature affects reorientation and hydrogen-bond exchange dynamics in water

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CHORUS

Machine learning Frenkel Hamiltonian parameters to accelerate simulations of exciton dynamics

In Special Collection: Machine Learning Meets Chemical Physics

Ardavan Farahvash; Chee-Kong Lee; Qiming Sun; Liang Shi; Adam P. Willard

J. Chem. Phys. 153, 074111 (2020) https://doi.org/10.1063/5.0016009

Abstract

View articletitled, Machine learning Frenkel Hamiltonian parameters to accelerate simulations of exciton dynamics

Supplementary Material

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CHORUS

Complex excited state polarizabilities in the ADC/ISR framework

Maximilian Scheurer; Thomas Fransson; Patrick Norman; Andreas Dreuw; Dirk R. Rehn

J. Chem. Phys. 153, 074112 (2020) https://doi.org/10.1063/5.0012120

Abstract

View articletitled, Complex excited state polarizabilities in the ADC/ISR framework

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Range-separated stochastic resolution of identity: Formulation and application to second-order Green’s function theory

In Special Collection: Frontiers of Stochastic Electronic Structure Calculations

Wenjie Dou; Ming Chen; Tyler Y. Takeshita; Roi Baer; Daniel Neuhauser; Eran Rabani

J. Chem. Phys. 153, 074113 (2020) https://doi.org/10.1063/5.0015177

Abstract

View articletitled, Range-separated stochastic resolution of identity: Formulation and application to second-order Green’s function theory

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CHORUS

Simple hydrogenic estimates for the exchange and correlation energies of atoms and atomic ions, with implications for density functional theory

Aaron D. Kaplan; Biswajit Santra; Puskar Bhattarai; Kamal Wagle; Shah Tanvir ur Rahman Chowdhury; Pradeep Bhetwal; Jie Yu; Hong Tang; Kieron Burke; Mel Levy; John P. Perdew

J. Chem. Phys. 153, 074114 (2020) https://doi.org/10.1063/5.0017805

Abstract

View articletitled, Simple hydrogenic estimates for the exchange and correlation energies of atoms and atomic ions, with implications for density functional theory

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CHORUS

Diffusion in heterogeneous discs and spheres: New closed-form expressions for exit times and homogenization formulas

Elliot J. Carr; Jacob M. Ryan; Matthew J. Simpson

J. Chem. Phys. 153, 074115 (2020) https://doi.org/10.1063/5.0010810

Abstract

View articletitled, Diffusion in heterogeneous discs and spheres: New closed-form expressions for exit times and homogenization formulas

Supplementary Material

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Mixed quantum–classical approach to model non-adiabatic electron–nuclear dynamics: Detailed balance and improved surface hopping method

E. V. Stolyarov; A. J. White; D. Mozyrsky

J. Chem. Phys. 153, 074116 (2020) https://doi.org/10.1063/5.0014284

Abstract

View articletitled, Mixed quantum–classical approach to model non-adiabatic electron–nuclear dynamics: Detailed balance and improved surface hopping method

Supplementary Material

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Atoms, Molecules, and Clusters

Excited state dynamics of cis,cis-1,3-cyclooctadiene: UV pump VUV probe time-resolved photoelectron spectroscopy

Yusong Liu; Pratip Chakraborty; Spiridoula Matsika; Thomas Weinacht

J. Chem. Phys. 153, 074301 (2020) https://doi.org/10.1063/5.0006920

Abstract

View articletitled, Excited state dynamics of cis,cis-1,3-cyclooctadiene: UV pump VUV probe time-resolved photoelectron spectroscopy

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CHORUS

Solvent-dependent energy and charge transfer dynamics in hydroporphyrin-BODIPY arrays

In Special Collection: 65 Years of Electron Transfer

Brian Uthe; Adam Meares; Marcin Ptaszek; Matthew Pelton

J. Chem. Phys. 153, 074302 (2020) https://doi.org/10.1063/5.0012737

Abstract

View articletitled, Solvent-dependent energy and charge transfer dynamics in hydroporphyrin-BODIPY arrays

Supplementary Material

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Bond dissociation energies of transition metal oxides: CrO, MoO, RuO, and RhO

Jason J. Sorensen; Erick Tieu; Andrew Sevy; Dakota M. Merriles; Christopher Nielson; Joshua C. Ewigleben; Michael D. Morse

J. Chem. Phys. 153, 074303 (2020) https://doi.org/10.1063/5.0021052

Abstract

View articletitled, Bond dissociation energies of transition metal oxides: CrO, MoO, RuO, and RhO

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Effect of carbon hybridization in C—F bond as an electron donor in triel bonds

Qingqing Yang; Zongqing Chi; Qingzhong Li; Steve Scheiner

J. Chem. Phys. 153, 074304 (2020) https://doi.org/10.1063/5.0018950

Abstract

View articletitled, Effect of carbon hybridization in C—F bond as an electron donor in triel bonds

Supplementary Material

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Competition between the shake-off and knockout mechanisms in the double and triple photoionization of the halothane molecule (C₂HBrClF₃)

A. C. F. Santos; A. F. Lago; C. A. Lucas; G. G. B. de Souza

J. Chem. Phys. 153, 074305 (2020) https://doi.org/10.1063/5.0018248

Abstract

View articletitled, Competition between the shake-off and knockout mechanisms in the double and triple photoionization of the halothane molecule (C2HBrClF3)

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Thermal rate constants for electron attachment to N₂O: An example of endothermic attachment

Jordan C. Sawyer; Thomas M. Miller; Shaun G. Ard; Brendan C. Sweeny; Albert A. Viggiano; Nicholas S. Shuman

J. Chem. Phys. 153, 074306 (2020) https://doi.org/10.1063/5.0016121

Abstract

View articletitled, Thermal rate constants for electron attachment to N2O: An example of endothermic attachment

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Looking at the bigger picture: Identifying the photoproducts of pyruvic acid at 193 nm

B. R. Samanta; R. Fernando; D. Rösch; H. Reisler; D. L. Osborn

J. Chem. Phys. 153, 074307 (2020) https://doi.org/10.1063/5.0018582

Abstract

View articletitled, Looking at the bigger picture: Identifying the photoproducts of pyruvic acid at 193 nm

Supplementary Material

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CHORUS

Quasi-symmetry effects in the threshold photoelectron spectrum of methyl isocyanate

Oliver J. Harper; Laurent H. Coudert; Jean-Christophe Loison; Bérenger Gans; Stéphane Douin; Gustavo A. Garcia; Jean-Claude Guillemin; Séverine Boyé-Péronne

J. Chem. Phys. 153, 074308 (2020) https://doi.org/10.1063/5.0017753

Abstract

View articletitled, Quasi-symmetry effects in the threshold photoelectron spectrum of methyl isocyanate

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Energetic degeneracy and electronic structures of germanium trimers doped with titanium

Le Nhan Pham; Salvy P. Russo

J. Chem. Phys. 153, 074309 (2020) https://doi.org/10.1063/5.0016230

Abstract

View articletitled, Energetic degeneracy and electronic structures of germanium trimers doped with titanium

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Complete characterization of the 3p Rydberg complex of a molecular ion: MgAr⁺. I. Observation of the Mg(⁠ $3 p_{σ}$ ⁠)Ar⁺ B⁺ state and determination of its structure and dynamics

Dominik Wehrli; Matthieu Génévriez; Stefan Knecht; Markus Reiher; Frédéric Merkt

J. Chem. Phys. 153, 074310 (2020) https://doi.org/10.1063/5.0015603

Abstract

View articletitled, Complete characterization of the 3p Rydberg complex of a molecular ion: MgAr+. I. Observation of the Mg(⁠<math xmlns="http://www.w3.org/1998/Math/MathML"><mn xmlns="">3</mn><msub xmlns=""><mrow><mtext>p</mtext></mrow><mrow><mi>σ</mi></mrow></msub></math>⁠)Ar+ B+ state and determination of its structure and dynamics

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Complete characterization of the 3p Rydberg complex of a molecular ion: MgAr⁺. II. Global analysis of the A^{+ 2} $Π$ and B^{+ 2} $Σ$ ⁺ (3 $p_{σ, π}$ ⁠) states

Matthieu Génévriez; Dominik Wehrli; Frédéric Merkt

J. Chem. Phys. 153, 074311 (2020) https://doi.org/10.1063/5.0015608

Abstract

View articletitled, Complete characterization of the 3p Rydberg complex of a molecular ion: MgAr+. II. Global analysis of the A+ 2<math xmlns="http://www.w3.org/1998/Math/MathML"><mi mathvariant="bold" xmlns="">Π</mi></math> and B+ 2<math xmlns="http://www.w3.org/1998/Math/MathML"><mi mathvariant="bold" xmlns="">Σ</mi></math>+ (3<math xmlns="http://www.w3.org/1998/Math/MathML"><msub xmlns=""><mrow><mi>p</mi></mrow><mrow><mi mathvariant="bold-italic">σ</mi><mo>,</mo><mi mathvariant="bold-italic">π</mi></mrow></msub></math>⁠) states

Supplementary Material

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Liquids, Glasses, and Crystals

Liquid to crystal Si growth simulation using machine learning force field

In Special Collection: Machine Learning Meets Chemical Physics

Ling Miao; Lin-Wang Wang

J. Chem. Phys. 153, 074501 (2020) https://doi.org/10.1063/5.0011163

Abstract

View articletitled, Liquid to crystal Si growth simulation using machine learning force field

Supplementary Material

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CHORUS

Phase behavior of the quantum Lennard-Jones solid

H. Wiebe; T. L. Underwood; G. J. Ackland

J. Chem. Phys. 153, 074502 (2020) https://doi.org/10.1063/5.0017973

Abstract

View articletitled, Phase behavior of the quantum Lennard-Jones solid

Supplementary Material

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Theory of electrolytes including steric, attractive, and hydration interactions

Ryuichi Okamoto; Kenichiro Koga; Akira Onuki

J. Chem. Phys. 153, 074503 (2020) https://doi.org/10.1063/5.0015446

Abstract

View articletitled, Theory of electrolytes including steric, attractive, and hydration interactions

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Surfaces, Interfaces, and Materials

Hole-punching for enhancing electrocatalytic activities of 2D graphene electrodes: Less is more

In Special Collection: 2D Materials

Yunxiang Gao; Lipeng Zhang; Zhenhai Xia; Chang Ming Li; Liming Dai

J. Chem. Phys. 153, 074701 (2020) https://doi.org/10.1063/5.0012709

Abstract

View articletitled, Hole-punching for enhancing electrocatalytic activities of 2D graphene electrodes: Less is more

Supplementary Material

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CHORUS

Interface between graphene and liquid Cu from molecular dynamics simulations

Juan Santiago Cingolani; Martin Deimel; Simone Köcher; Christoph Scheurer; Karsten Reuter; Mie Andersen

J. Chem. Phys. 153, 074702 (2020) https://doi.org/10.1063/5.0020126

Abstract

View articletitled, Interface between graphene and liquid Cu from molecular dynamics simulations

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Trap state mediated triplet energy transfer from CdSe quantum dots to molecular acceptors

In Special Collection: Up- and Down-Conversion in Molecules and Materials

Tao Jin; Tianquan Lian

J. Chem. Phys. 153, 074703 (2020) https://doi.org/10.1063/5.0022061

Abstract

View articletitled, Trap state mediated triplet energy transfer from CdSe quantum dots to molecular acceptors

Supplementary Material

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CHORUS

Thermal resistance of an interfacial molecular layer by first-principles molecular dynamics

Thuy-Quynh Duong; Carlo Massobrio; Guido Ori; Mauro Boero; Evelyne Martin

J. Chem. Phys. 153, 074704 (2020) https://doi.org/10.1063/5.0014232

Abstract

View articletitled, Thermal resistance of an interfacial molecular layer by first-principles molecular dynamics

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Multi-fidelity machine-learning with uncertainty quantification and Bayesian optimization for materials design: Application to ternary random alloys

In Special Collection: Machine Learning Meets Chemical Physics

Anh Tran; Julien Tranchida; Tim Wildey; Aidan P. Thompson

J. Chem. Phys. 153, 074705 (2020) https://doi.org/10.1063/5.0015672

Abstract

View articletitled, Multi-fidelity machine-learning with uncertainty quantification and Bayesian optimization for materials design: Application to ternary random alloys

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Biological Molecules and Networks

Conformational transition of SARS-CoV-2 spike glycoprotein between its closed and open states

Mert Gur; Elhan Taka; Sema Zeynep Yilmaz; Ceren Kilinc; Umut Aktas; Mert Golcuk

J. Chem. Phys. 153, 075101 (2020) https://doi.org/10.1063/5.0011141

Abstract

View articletitled, Conformational transition of SARS-CoV-2 spike glycoprotein between its closed and open states

Supplementary Material

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EDITORIALS

PERSPECTIVES

COMMUNICATIONS

ARTICLES

Theoretical Methods and Algorithms

Atoms, Molecules, and Clusters

Liquids, Glasses, and Crystals

Surfaces, Interfaces, and Materials

Biological Molecules and Networks

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