Issues

EDITORIALS

PERSPECTIVES

Advances in imaging of chemically reacting flows

In Special Collection: JCP Editors' Choice 2021

Jonathan H. Frank

J. Chem. Phys. 154, 040901 (2021) https://doi.org/10.1063/5.0028249

Abstract

View articletitled, Advances in imaging of chemically reacting flows

Open the PDF for in another window

CHORUS

COMMUNICATIONS

Full-frequency GW without frequency

In Special Collection: 2020 JCP Emerging Investigators Special Collection

Sylvia J. Bintrim; Timothy C. Berkelbach

J. Chem. Phys. 154, 041101 (2021) https://doi.org/10.1063/5.0035141

Abstract

View articletitled, Full-frequency GW without frequency

Supplementary Material

Open the PDF for in another window

CHORUS

Accurate first-order perturbation theory for fluids: uf-theory

Thijs van Westen; Joachim Gross

J. Chem. Phys. 154, 041102 (2021) https://doi.org/10.1063/5.0031545

Abstract

View articletitled, Accurate first-order perturbation theory for fluids: <em>uf</em>-theory

Supplementary Material

Open the PDF for in another window

Viscoelasticity of biomolecular condensates conforms to the Jeffreys model

Huan-Xiang Zhou

J. Chem. Phys. 154, 041103 (2021) https://doi.org/10.1063/5.0038916

Abstract

View articletitled, Viscoelasticity of biomolecular condensates conforms to the Jeffreys model

Open the PDF for in another window

Anharmonic vibrational frequencies of ammonia borane (BH₃NH₃)

Brent R. Westbrook; E. Michael Valencia; Spencer C. Rushing; Gregory S. Tschumper; Ryan C. Fortenberry

J. Chem. Phys. 154, 041104 (2021) https://doi.org/10.1063/5.0040050

Abstract

View articletitled, Anharmonic vibrational frequencies of ammonia borane (BH₃NH₃)

Supplementary Material

Open the PDF for in another window

CHORUS

ARTICLES

Theoretical Methods and Algorithms

A scaled explicitly correlated F12 correction to second-order Møller–Plesset perturbation theory

L. Urban; T. H. Thompson; C. Ochsenfeld

J. Chem. Phys. 154, 044101 (2021) https://doi.org/10.1063/5.0033411

Abstract

View articletitled, A scaled explicitly correlated F12 correction to second-order Møller–Plesset perturbation theory

Supplementary Material

Open the PDF for in another window

Photon-assisted Landau–Zener transitions in a periodically driven Rabi dimer coupled to a dissipative mode

In Special Collection: Polariton Chemistry: Molecules in Cavities and Plasmonic Media

Fulu Zheng; Yuejun Shen; Kewei Sun; Yang Zhao

J. Chem. Phys. 154, 044102 (2021) https://doi.org/10.1063/5.0033545

Abstract

View articletitled, Photon-assisted Landau–Zener transitions in a periodically driven Rabi dimer coupled to a dissipative mode

Open the PDF for in another window

Dielectric continuum model examination of real-space electrostatic treatments

Yoshiteru Yonetani

J. Chem. Phys. 154, 044103 (2021) https://doi.org/10.1063/5.0033053

Abstract

View articletitled, Dielectric continuum model examination of real-space electrostatic treatments

Open the PDF for in another window

A new one-site coarse-grained model for water: Bottom-up many-body projected water (BUMPer). I. General theory and model

In Special Collection: JCP Editors' Choice 2021

Jaehyeok Jin; Yining Han; Alexander J. Pak; Gregory A. Voth

J. Chem. Phys. 154, 044104 (2021) https://doi.org/10.1063/5.0026651

Abstract

View articletitled, A new one-site coarse-grained model for water: Bottom-up many-body projected water (BUMPer). I. General theory and model

Open the PDF for in another window

CHORUS

A new one-site coarse-grained model for water: Bottom-up many-body projected water (BUMPer). II. Temperature transferability and structural properties at low temperature

Jaehyeok Jin; Alexander J. Pak; Yining Han; Gregory A. Voth

J. Chem. Phys. 154, 044105 (2021) https://doi.org/10.1063/5.0026652

Abstract

View articletitled, A new one-site coarse-grained model for water: Bottom-up many-body projected water (BUMPer). II. Temperature transferability and structural properties at low temperature

Open the PDF for in another window

CHORUS

First principles theoretical spectroscopy of methylene blue: Between limitations of time-dependent density functional theory approximations and its realistic description in the solvent

Thiago B. de Queiroz; Erick R. de Figueroa; Maurício D. Coutinho-Neto; Cleiton D. Maciel; Enrico Tapavicza; Zohreh Hashemi; Linn Leppert

J. Chem. Phys. 154, 044106 (2021) https://doi.org/10.1063/5.0029727

Abstract

View articletitled, First principles theoretical spectroscopy of methylene blue: Between limitations of time-dependent density functional theory approximations and its realistic description in the solvent

Supplementary Material

Open the PDF for in another window

A model for dynamical solvent control of molecular junction electronic properties

Maxim F. Gelin; Daniel S. Kosov

J. Chem. Phys. 154, 044107 (2021) https://doi.org/10.1063/5.0039328

Abstract

View articletitled, A model for dynamical solvent control of molecular junction electronic properties

Open the PDF for in another window

Polariton response in the presence of Brownian dissipation from molecular vibrations

In Special Collection: Polariton Chemistry: Molecules in Cavities and Plasmonic Media

Kalle S. U. Kansanen; J. Jussi Toppari; Tero T. Heikkilä

J. Chem. Phys. 154, 044108 (2021) https://doi.org/10.1063/5.0036905

Abstract

View articletitled, Polariton response in the presence of Brownian dissipation from molecular vibrations

Open the PDF for in another window

Ring polymer quantization of the photon field in polariton chemistry

In Special Collection: Polariton Chemistry: Molecules in Cavities and Plasmonic Media

Sutirtha N. Chowdhury; Arkajit Mandal; Pengfei Huo

J. Chem. Phys. 154, 044109 (2021) https://doi.org/10.1063/5.0038330

Abstract

View articletitled, Ring polymer quantization of the photon field in polariton chemistry

Supplementary Material

Open the PDF for in another window

CHORUS

Accelerating coupled cluster calculations with nonlinear dynamics and supervised machine learning

Valay Agarawal; Samrendra Roy; Anish Chakraborty; Rahul Maitra

J. Chem. Phys. 154, 044110 (2021) https://doi.org/10.1063/5.0037090

Abstract

View articletitled, Accelerating coupled cluster calculations with nonlinear dynamics and supervised machine learning

Supplementary Material

Open the PDF for in another window

Deep learning for nanopore ionic current blockades

In Special Collection: Special Collection in Honor of Women in Chemical Physics and Physical Chemistry

Ángel Díaz Carral; Magnus Ostertag; Maria Fyta

J. Chem. Phys. 154, 044111 (2021) https://doi.org/10.1063/5.0037938

Abstract

View articletitled, Deep learning for nanopore ionic current blockades

Open the PDF for in another window

Limitations of Hartree–Fock with quantum resources

Sahil Gulania; James Daniel Whitfield

J. Chem. Phys. 154, 044112 (2021) https://doi.org/10.1063/5.0018415

Abstract

View articletitled, Limitations of Hartree–Fock with quantum resources

Open the PDF for in another window

CHORUS

Critical benchmarking of popular composite thermochemistry models and density functional approximations on a probabilistically pruned benchmark dataset of formation enthalpies

Sambit Kumar Das; Sabyasachi Chakraborty; Raghunathan Ramakrishnan

J. Chem. Phys. 154, 044113 (2021) https://doi.org/10.1063/5.0032713

Abstract

View articletitled, Critical benchmarking of popular composite thermochemistry models and density functional approximations on a probabilistically pruned benchmark dataset of formation enthalpies

Open the PDF for in another window

Atoms, Molecules, and Clusters

Computational density-functional approaches on finite-size and guest-lattice effects in CO₂@sII clathrate hydrate

In Special Collection: Special Collection in Honor of Women in Chemical Physics and Physical Chemistry

Adriana Cabrera-Ramírez; Raquel Yanes-Rodríguez; Rita Prosmiti

J. Chem. Phys. 154, 044301 (2021) https://doi.org/10.1063/5.0039323

Abstract

View articletitled, Computational density-functional approaches on finite-size and guest-lattice effects in CO₂@sII clathrate hydrate

Supplementary Material

Open the PDF for in another window

Significant bonding rearrangements triggered by Mg₄ clusters

In Special Collection: Special Collection in Honor of Women in Chemical Physics and Physical Chemistry

Eva Vos; Inés Corral; M. Merced Montero-Campillo; Otilia Mó

J. Chem. Phys. 154, 044302 (2021) https://doi.org/10.1063/5.0038047

Abstract

View articletitled, Significant bonding rearrangements triggered by Mg₄ clusters

Supplementary Material

Open the PDF for in another window

Fluorescence enhancement of a single germanium vacancy center in a nanodiamond by a plasmonic Bragg cavity

In Special Collection: Polariton Chemistry: Molecules in Cavities and Plasmonic Media

Shailesh Kumar; Cuo Wu; Danylo Komisar; Yinhui Kan; Liudmilla F. Kulikova; Valery A. Davydov; Viatcheslav N. Agafonov; Sergey I. Bozhevolnyi

J. Chem. Phys. 154, 044303 (2021) https://doi.org/10.1063/5.0033507

Abstract

View articletitled, Fluorescence enhancement of a single germanium vacancy center in a nanodiamond by a plasmonic Bragg cavity

Open the PDF for in another window

Comparison of the double-photoionization processes in triphenylene and corannulene with coronene

Ralf Wehlitz; Tim Hartman; David L. Huber

J. Chem. Phys. 154, 044304 (2021) https://doi.org/10.1063/5.0039713

Abstract

View articletitled, Comparison of the double-photoionization processes in triphenylene and corannulene with coronene

Open the PDF for in another window

Modeling of the thermal migration mechanisms of atomic oxygen in Ar, Kr, and Xe crystals

Iosif V. Leibin; Inna S. Kalinina; Dmitry S. Bezrukov; Alexei A. Buchachenko

J. Chem. Phys. 154, 044305 (2021) https://doi.org/10.1063/5.0038294

Abstract

View articletitled, Modeling of the thermal migration mechanisms of atomic oxygen in Ar, Kr, and Xe crystals

Supplementary Material

Open the PDF for in another window

Excitonic and charge transfer interactions in tetracene stacked and T-shaped dimers

In Special Collection: Excitons: Energetics and Spatio-temporal Dynamics

Daniel C. A. Valente; Mariana T. do Casal; Mario Barbatti; Thomas A. Niehaus; Adelia J. A. Aquino; Hans Lischka; Thiago M. Cardozo

J. Chem. Phys. 154, 044306 (2021) https://doi.org/10.1063/5.0033272

Abstract

View articletitled, Excitonic and charge transfer interactions in tetracene stacked and T-shaped dimers

Supplementary Material

Open the PDF for in another window

A SA-CASSCF and MS-CASPT2 study on the electronic structure of nitrosobenzene and its relation to its dissociation dynamics

Juan Soto; Daniel Peláez; Juan C. Otero

J. Chem. Phys. 154, 044307 (2021) https://doi.org/10.1063/5.0033181

Abstract

View articletitled, A SA-CASSCF and MS-CASPT2 study on the electronic structure of nitrosobenzene and its relation to its dissociation dynamics

Supplementary Material

Open the PDF for in another window

Reinterpreting the vibrational structure in the electronic spectrum of the propargyl cation (H₂C₃H⁺) using an efficient and accurate quantum model

In Special Collection: Quantum Dynamics with ab Initio Potentials

Zheming Ouyang; Changjian Xie

J. Chem. Phys. 154, 044308 (2021) https://doi.org/10.1063/5.0037571

Abstract

View articletitled, Reinterpreting the vibrational structure in the electronic spectrum of the propargyl cation (H₂C₃H⁺) using an efficient and accurate quantum model

Supplementary Material

Open the PDF for in another window

What can single-molecule Fano resonance tell?

In Special Collection: JCP Editors' Choice 2021 , Polariton Chemistry: Molecules in Cavities and Plasmonic Media

Yang Luo; Fan-Fang Kong; Xiao-Jun Tian; Yun-Jie Yu; Li Zhang; Gong Chen; Yao Zhang; Yang Zhang; Zhen-Chao Dong

J. Chem. Phys. 154, 044309 (2021) https://doi.org/10.1063/5.0033200

Abstract

View articletitled, What can single-molecule Fano resonance tell?

Open the PDF for in another window

Exploring the next step in micro-solvation of CO in water: Infrared spectra and structural calculations of (H₂O)₄–CO and (D₂O)₄–CO

A. J. Barclay; A. Pietropolli Charmet; A. R. W. McKellar; N. Moazzen-Ahmadi

J. Chem. Phys. 154, 044310 (2021) https://doi.org/10.1063/5.0038188

Abstract

View articletitled, Exploring the next step in micro-solvation of CO in water: Infrared spectra and structural calculations of (H₂O)₄–CO and (D₂O)₄–CO

Supplementary Material

Open the PDF for in another window

Liquids, Glasses, and Crystals

Anomalous dielectric response of nanoconfined water

In Special Collection: Fluids in Nanopores

Sayantan Mondal; Biman Bagchi

J. Chem. Phys. 154, 044501 (2021) https://doi.org/10.1063/5.0032879

Abstract

View articletitled, Anomalous dielectric response of nanoconfined water

Supplementary Material

Open the PDF for in another window

Correlation between configurational entropy, excess entropy, and ion dynamics in imidazolium-based ionic liquids: Test of the Adam–Gibbs model

S. Cheng; Z. Wojnarowska; M. Musiał; M. Paluch

J. Chem. Phys. 154, 044502 (2021) https://doi.org/10.1063/5.0040439

Abstract

View articletitled, Correlation between configurational entropy, excess entropy, and ion dynamics in imidazolium-based ionic liquids: Test of the Adam–Gibbs model

Open the PDF for in another window

Calculation of the residual entropy of Ice Ih by Monte Carlo simulation with the combination of the replica-exchange Wang–Landau algorithm and multicanonical replica-exchange method

Takuya Hayashi; Chizuru Muguruma; Yuko Okamoto

J. Chem. Phys. 154, 044503 (2021) https://doi.org/10.1063/5.0038157

Abstract

View articletitled, Calculation of the residual entropy of Ice Ih by Monte Carlo simulation with the combination of the replica-exchange Wang–Landau algorithm and multicanonical replica-exchange method

Open the PDF for in another window

Solvation dynamics in electronically polarizable solvents: Theoretical treatment using solvent-polarizable three-dimensional reference interaction-site model theory combined with time-dependent density functional theory

Tsuyoshi Yamaguchi; Norio Yoshida

J. Chem. Phys. 154, 044504 (2021) https://doi.org/10.1063/5.0036289

Abstract

View articletitled, Solvation dynamics in electronically polarizable solvents: Theoretical treatment using solvent-polarizable three-dimensional reference interaction-site model theory combined with time-dependent density functional theory

Supplementary Material

Open the PDF for in another window

Materials, Surfaces, and Interfaces

Ab initio predictions of graphite-like phase with anomalous grain boundaries and flexoelectricity from collapsed carbon nanotubes

In Special Collection: Computational Materials Discovery

Chongze Hu; Andrei Dernov; Hao Xu; Grigorii Drozdov; Traian Dumitrică

J. Chem. Phys. 154, 044701 (2021) https://doi.org/10.1063/5.0038666

Abstract

View articletitled, <em>Ab initio</em> predictions of graphite-like phase with anomalous grain boundaries and flexoelectricity from collapsed carbon nanotubes

Supplementary Material

Open the PDF for in another window

CHORUS

Quantitative morphometric analysis of single gold nanoparticles by optical extinction microscopy: Material permittivity and surface damping effects

In Special Collection: Spectroscopy and Microscopy of Plasmonic Systems

Lukas M. Payne; Francesco Masia; Attilio Zilli; Wiebke Albrecht; Paola Borri; Wolfgang Langbein

J. Chem. Phys. 154, 044702 (2021) https://doi.org/10.1063/5.0031012

Abstract

View articletitled, Quantitative morphometric analysis of single gold nanoparticles by optical extinction microscopy: Material permittivity and surface damping effects

Open the PDF for in another window

On-surface formation of metal–organic coordination networks with C⋯Ag⋯C and C=O⋯Ag interactions assisted by precursor self-assembly

In Special Collection: JCP Editors' Choice 2021 , 2020 JCP Emerging Investigators Special Collection

Jeremy F. Schultz; Bing Yang; Nan Jiang

J. Chem. Phys. 154, 044703 (2021) https://doi.org/10.1063/5.0038559

Abstract

View articletitled, On-surface formation of metal–organic coordination networks with C⋯Ag⋯C and C=O⋯Ag interactions assisted by precursor self-assembly

Supplementary Material

Open the PDF for in another window

CHORUS

Growth, sintering, and chemical states of Co supported on reducible CeO₂(111) thin films: The effects of the metal coverage and the nature of the support

In Special Collection: Special Collection in Honor of Women in Chemical Physics and Physical Chemistry

Jing Zhou; Linze Du; Daniel L. Braedt; Jintao Miao; Sanjaya D. Senanayake

J. Chem. Phys. 154, 044704 (2021) https://doi.org/10.1063/5.0036952

Abstract

View articletitled, Growth, sintering, and chemical states of Co supported on reducible CeO₂(111) thin films: The effects of the metal coverage and the nature of the support

Open the PDF for in another window

CHORUS

0D/1D organic ferroelectrics/multiferroics for ultrahigh density integration: Helical hydrogen-bonded chains, multi-mode switching, and proton synaptic transistors

Yangyang Ren; Menghao Wu

J. Chem. Phys. 154, 044705 (2021) https://doi.org/10.1063/5.0035745

Abstract

View articletitled, 0D/1D organic ferroelectrics/multiferroics for ultrahigh density integration: Helical hydrogen-bonded chains, multi-mode switching, and proton synaptic transistors

Supplementary Material

Open the PDF for in another window

Probing the structural properties of the water solvation shell around gold nanoparticles: A computational study

In Special Collection: Special Collection in Honor of Women in Chemical Physics and Physical Chemistry

Rika Tandiana; Emilie Brun; Cécile Sicard-Roselli; Dominik Domin; Nguyen-Thi Van-Oanh; Carine Clavaguéra

J. Chem. Phys. 154, 044706 (2021) https://doi.org/10.1063/5.0037551

Abstract

View articletitled, Probing the structural properties of the water solvation shell around gold nanoparticles: A computational study

Supplementary Material

Open the PDF for in another window

Polymers and Soft Matter

Quantitative bridging between full-atomistic and bead-spring models for polybutadiene and poly(butadiene–styrene) copolymers

Akinori Baba; Yuichi Masubuchi

J. Chem. Phys. 154, 044901 (2021) https://doi.org/10.1063/5.0036555

Abstract

View articletitled, Quantitative bridging between full-atomistic and bead-spring models for polybutadiene and poly(butadiene–styrene) copolymers

Open the PDF for in another window

Biological Molecules and Networks

Investigation into the mechanism and dynamics of DNA association and dissociation utilizing kinetic Monte Carlo simulations

Ryan J. Menssen; Gregory J. Kimmel; Andrei Tokmakoff

J. Chem. Phys. 154, 045101 (2021) https://doi.org/10.1063/5.0035187

Abstract

View articletitled, Investigation into the mechanism and dynamics of DNA association and dissociation utilizing kinetic Monte Carlo simulations

Open the PDF for in another window

CHORUS

Intraband dynamics and exciton trapping in the LH2 complex of Rhodopseudomonas acidophila

In Special Collection: JCP Editors' Choice 2020 , Excitons: Energetics and Spatio-temporal Dynamics

Erling Thyrhaug; Marco Schröter; Eglė Bukartė; Oliver Kühn; Richard Cogdell; Jürgen Hauer; Donatas Zigmantas

J. Chem. Phys. 154, 045102 (2021) https://doi.org/10.1063/5.0033802

Abstract

View articletitled, Intraband dynamics and exciton trapping in the LH2 complex of Rhodopseudomonas acidophila

Supplementary Material

Open the PDF for in another window

LETTERS TO THE EDITOR

Errata