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The superatomic state beyond conventional magic numbers: Ligated metal chalcogenide superatoms

In Special Collection: JCP Editors' Choice 2021

Shiv N. Khanna; Arthur C. Reber; Dinesh Bista; Turbasu Sengupta; Ryan Lambert

J. Chem. Phys. 155, 120901 (2021) https://doi.org/10.1063/5.0062582

Abstract

View articletitled, The superatomic state beyond conventional magic numbers: Ligated metal chalcogenide superatoms

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COMMUNICATIONS

Trapping of H₂⁻ in aluminum hydride, Al₄H₁₄⁻

Boggavarapu Kiran; Kit H. Bowen; Anil K. Kandalam

J. Chem. Phys. 155, 121101 (2021) https://doi.org/10.1063/5.0066449

Abstract

View articletitled, Trapping of H2− in aluminum hydride, Al4H14−

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ARTICLES

Theoretical Methods and Algorithms

Limitations of perturbative coupled-cluster approximations for highly accurate investigations of Rb₂⁺

Jan Schnabel; Lan Cheng; Andreas Köhn

J. Chem. Phys. 155, 124101 (2021) https://doi.org/10.1063/5.0062098

Abstract

View articletitled, Limitations of perturbative coupled-cluster approximations for highly accurate investigations of Rb2+

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CHORUS

Property-optimized Gaussian basis sets for lanthanides

Dmitrij Rappoport

J. Chem. Phys. 155, 124102 (2021) https://doi.org/10.1063/5.0065611

Abstract

View articletitled, Property-optimized Gaussian basis sets for lanthanides

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CHORUS

Determination of kinetic properties in unimolecular dissociation of complex systems from graph theory based analysis of an ensemble of reactive trajectories

Ariel F. Perez-Mellor; Riccardo Spezia

J. Chem. Phys. 155, 124103 (2021) https://doi.org/10.1063/5.0058382

Abstract

View articletitled, Determination of kinetic properties in unimolecular dissociation of complex systems from graph theory based analysis of an ensemble of reactive trajectories

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High-order geometric integrators for representation-free Ehrenfest dynamics

Seonghoon Choi; Jiří Vaníček

J. Chem. Phys. 155, 124104 (2021) https://doi.org/10.1063/5.0061878

Abstract

View articletitled, High-order geometric integrators for representation-free Ehrenfest dynamics

Supplementary Material

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Multi-state harmonic models with globally shared bath for nonadiabatic dynamics in the condensed phase

In Special Collection: 2021 JCP Emerging Investigators Special Collection

Zhubin Hu; Dominikus Brian; Xiang Sun

J. Chem. Phys. 155, 124105 (2021) https://doi.org/10.1063/5.0064763

Abstract

View articletitled, Multi-state harmonic models with globally shared bath for nonadiabatic dynamics in the condensed phase

Supplementary Material

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Tight distance-dependent estimators for screening two-center and three-center short-range Coulomb integrals over Gaussian basis functions

Hong-Zhou Ye; Timothy C. Berkelbach

J. Chem. Phys. 155, 124106 (2021) https://doi.org/10.1063/5.0064151

Abstract

View articletitled, Tight distance-dependent estimators for screening two-center and three-center short-range Coulomb integrals over Gaussian basis functions

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CHORUS

The localization spread and polarizability of rings and periodic chains

Celestino Angeli; Gian Luigi Bendazzoli; Stefano Evangelisti; J. Arjan Berger

J. Chem. Phys. 155, 124107 (2021) https://doi.org/10.1063/5.0056226

Abstract

View articletitled, The localization spread and polarizability of rings and periodic chains

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Assessment of hybrid functionals for singlet and triplet excitations: Why do some local hybrid functionals perform so well for triplet excitation energies?

Robin Grotjahn; Martin Kaupp

J. Chem. Phys. 155, 124108 (2021) https://doi.org/10.1063/5.0063751

Abstract

View articletitled, Assessment of hybrid functionals for singlet and triplet excitations: Why do some local hybrid functionals perform so well for triplet excitation energies?

Supplementary Material

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Multiscale molecular kinetics by coupling Markov state models and reaction-diffusion dynamics

Mauricio J. del Razo; Manuel Dibak; Christof Schütte; Frank Noé

J. Chem. Phys. 155, 124109 (2021) https://doi.org/10.1063/5.0060314

Abstract

View articletitled, Multiscale molecular kinetics by coupling Markov state models and reaction-diffusion dynamics

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Prediction of multiple dry–wet transition pathways with a mesoscale variational approach

Shenggao Zhou; Yanan Zhang; Li-Tien Cheng; Bo Li

J. Chem. Phys. 155, 124110 (2021) https://doi.org/10.1063/5.0061773

Abstract

View articletitled, Prediction of multiple dry–wet transition pathways with a mesoscale variational approach

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CHORUS

Nonadiabatic dynamics with spin-flip vs linear-response time-dependent density functional theory: A case study for the protonated Schiff base $C_{5} H_{6} {N H}_{2}^{+}$

Xing Zhang; John M. Herbert

J. Chem. Phys. 155, 124111 (2021) https://doi.org/10.1063/5.0062757

Abstract

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CHORUS

Statistical-law formulas for zero- to two-electron-transfer probabilities in proton–molecule and proton cancer therapy reactions from electron nuclear dynamics theory

Eivson D. Silva; Patrick M. McLaurin; Jorge A. Morales

J. Chem. Phys. 155, 124112 (2021) https://doi.org/10.1063/5.0063158

Abstract

View articletitled, Statistical-law formulas for zero- to two-electron-transfer probabilities in proton–molecule and proton cancer therapy reactions from electron nuclear dynamics theory

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Gas adsorption and separation in metal–organic frameworks by PC-SAFT based density functional theory

Jiarong Sang; Feng Wei; Xinyan Dong

J. Chem. Phys. 155, 124113 (2021) https://doi.org/10.1063/5.0067172

Abstract

View articletitled, Gas adsorption and separation in metal–organic frameworks by PC-SAFT based density functional theory

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Wigner localization in two and three dimensions: An ab initio approach

Miguel Escobar Azor; Estefania Alves; Stefano Evangelisti; J. Arjan Berger

J. Chem. Phys. 155, 124114 (2021) https://doi.org/10.1063/5.0063100

Abstract

View articletitled, Wigner localization in two and three dimensions: An ab initio approach

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An approximate coupled cluster theory via nonlinear dynamics and synergetics: The adiabatic decoupling conditions

Valay Agarawal; Chayan Patra; Rahul Maitra

J. Chem. Phys. 155, 124115 (2021) https://doi.org/10.1063/5.0060087

Abstract

View articletitled, An approximate coupled cluster theory via nonlinear dynamics and synergetics: The adiabatic decoupling conditions

Supplementary Material

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The relevance of electronic perturbations in the warm dense electron gas

Zhandos Moldabekov; Tobias Dornheim; Maximilian Böhme; Jan Vorberger; Attila Cangi

J. Chem. Phys. 155, 124116 (2021) https://doi.org/10.1063/5.0062325

Abstract

View articletitled, The relevance of electronic perturbations in the warm dense electron gas

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Performance of reservoir discretizations in quantum transport simulations

Justin E. Elenewski; Gabriela Wójtowicz; Marek M. Rams; Michael Zwolak

J. Chem. Phys. 155, 124117 (2021) https://doi.org/10.1063/5.0065799

Abstract

View articletitled, Performance of reservoir discretizations in quantum transport simulations

Supplementary Material

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CHORUS

Advanced Experimental Techniques

Selective rotational control in mixtures of molecular super-rotors

Pedram Amani; Alexander A. Milner; Valery Milner

J. Chem. Phys. 155, 124201 (2021) https://doi.org/10.1063/5.0062051

Abstract

View articletitled, Selective rotational control in mixtures of molecular super-rotors

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Atoms, Molecules, and Clusters

Detailed quasiclassical dynamics of the F⁻ + CH₃Br reaction on an ab initio analytical potential energy surface

Viktor Tajti; Tibor Győri; Gábor Czakó

J. Chem. Phys. 155, 124301 (2021) https://doi.org/10.1063/5.0065209

Abstract

View articletitled, Detailed quasiclassical dynamics of the F− + CH3Br reaction on an ab initio analytical potential energy surface

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Determination of temperature-dependent Fermi resonance in acetonitrile–water binary solution by two-dimensional correlation Raman spectroscopy

Xianwen Cao; Lu Xing; Ying Wang; Shenghan Wang; Chenglin Sun; Zhiwei Men

J. Chem. Phys. 155, 124302 (2021) https://doi.org/10.1063/5.0060969

Abstract

View articletitled, Determination of temperature-dependent Fermi resonance in acetonitrile–water binary solution by two-dimensional correlation Raman spectroscopy

Supplementary Material

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Ultrafast relaxation dynamics of Au₃₈(SC₆H₁₃)₂₄ monolayer-protected clusters resolved by two-dimensional electronic spectroscopy

In Special Collection: From Atom-Precise Nanoclusters to Superatom Materials

William R. Jeffries; Juniper Foxley; Kenneth L. Knappenberger, Jr.

J. Chem. Phys. 155, 124303 (2021) https://doi.org/10.1063/5.0056832

Abstract

View articletitled, Ultrafast relaxation dynamics of Au38(SC6H13)24 monolayer-protected clusters resolved by two-dimensional electronic spectroscopy

Supplementary Material

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Action spectroscopy of the isolated red Kaede fluorescent protein chromophore

Neville J. A. Coughlan; Mark H. Stockett; Christina Kjær; Eleanor K. Ashworth; Philip C. Bulman Page; Stephen R. Meech; Steen Brøndsted Nielsen; Lluís Blancafort; W. Scott Hopkins; James N. Bull

J. Chem. Phys. 155, 124304 (2021) https://doi.org/10.1063/5.0063258

Abstract

View articletitled, Action spectroscopy of the isolated red Kaede fluorescent protein chromophore

Supplementary Material

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Observation of a dipole-bound excited state in 4-ethynylphenoxide and comparison with the quadrupole-bound excited state in the isoelectronic 4-cyanophenoxide

Yue-Rou Zhang; Dao-Fu Yuan; Chen-Hui Qian; Lai-Sheng Wang

J. Chem. Phys. 155, 124305 (2021) https://doi.org/10.1063/5.0065510

Abstract

View articletitled, Observation of a dipole-bound excited state in 4-ethynylphenoxide and comparison with the quadrupole-bound excited state in the isoelectronic 4-cyanophenoxide

Supplementary Material

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CHORUS

Torsion–vibration interactions determined from (far) infrared spectra

Jason R. Gascooke; Dominique Appadoo; Warren D. Lawrance

J. Chem. Phys. 155, 124306 (2021) https://doi.org/10.1063/5.0062070

Abstract

View articletitled, Torsion–vibration interactions determined from (far) infrared spectra

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Fully quantum calculations of O₂–N₂ scattering using a new potential energy surface: Collisional perturbations of the oxygen 118 GHz fine structure line

Maciej Gancewski; Hubert Jóźwiak; Ernesto Quintas-Sánchez; Richard Dawes; Franck Thibault; Piotr Wcisło

J. Chem. Phys. 155, 124307 (2021) https://doi.org/10.1063/5.0063006

Abstract

View articletitled, Fully quantum calculations of O2–N2 scattering using a new potential energy surface: Collisional perturbations of the oxygen 118 GHz fine structure line

Supplementary Material

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Self-assembling of the neutral intermediate with chemically bound argon in photoexcited van der Waals complex Ar–I₂

Alexandr S. Bogomolov; Nikolay V. Dozmorov; Sergei A. Kochubei; Alexey V. Baklanov

J. Chem. Phys. 155, 124308 (2021) https://doi.org/10.1063/5.0059414

Abstract

View articletitled, Self-assembling of the neutral intermediate with chemically bound argon in photoexcited van der Waals complex Ar–I2

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Emergent electronic properties in Co-deposited superatomic clusters

In Special Collection: From Atom-Precise Nanoclusters to Superatom Materials

Holger Fiedler; Julia Schacht; Lukas Hammerschmidt; Vladimir Golovko; Nicola Gaston; Jonathan E. Halpert

J. Chem. Phys. 155, 124309 (2021) https://doi.org/10.1063/5.0060302

Abstract

View articletitled, Emergent electronic properties in Co-deposited superatomic clusters

Supplementary Material

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Probing size variations of molecular aggregates inside chlorosomes using single-object spectroscopy

T. Kunsel; L. M. Günther; J. Köhler; T. L. C. Jansen; J. Knoester

J. Chem. Phys. 155, 124310 (2021) https://doi.org/10.1063/5.0061529

Abstract

View articletitled, Probing size variations of molecular aggregates inside chlorosomes using single-object spectroscopy

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Nuclear singlet relaxation by chemical exchange

Christian Bengs; Laurynas Dagys; Gamal A. I. Moustafa; James W. Whipham; Mohamed Sabba; Alexey S. Kiryutin; Konstantin L. Ivanov; Malcolm H. Levitt

J. Chem. Phys. 155, 124311 (2021) https://doi.org/10.1063/5.0066182

Abstract

View articletitled, Nuclear singlet relaxation by chemical exchange

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Chemical transformations of [MAu₈(PPh₃)₈]²⁺ (M = Pt, Pd) and [Au₉(PPh₃)₈]³⁺ in methanol induced by irradiation of atmospheric pressure plasma

In Special Collection: From Atom-Precise Nanoclusters to Superatom Materials

Sojiro Emori; Shinjiro Takano; Kiichirou Koyasu; Tatsuya Tsukuda

J. Chem. Phys. 155, 124312 (2021) https://doi.org/10.1063/5.0061208

Abstract

View articletitled, Chemical transformations of [MAu8(PPh3)8]2+ (M = Pt, Pd) and [Au9(PPh3)8]3+ in methanol induced by irradiation of atmospheric pressure plasma

Supplementary Material

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CHORUS

Liquids, Glasses, and Crystals

The microscopic mechanism of bulk melting of ice

Clemens Moritz; Phillip L. Geissler; Christoph Dellago

J. Chem. Phys. 155, 124501 (2021) https://doi.org/10.1063/5.0064380

Abstract

View articletitled, The microscopic mechanism of bulk melting of ice

Supplementary Material

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CHORUS

Deposition control of model glasses with surface-mediated orientational order

Stephen Whitelam; Peter Harrowell

J. Chem. Phys. 155, 124502 (2021) https://doi.org/10.1063/5.0061042

Abstract

View articletitled, Deposition control of model glasses with surface-mediated orientational order

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CHORUS

Materials, Surfaces, and Interfaces

Liquid state properties of SEI components in dimethoxyethane

Ethan P. Kamphaus; Perla B. Balbuena

J. Chem. Phys. 155, 124701 (2021) https://doi.org/10.1063/5.0059246

Abstract

View articletitled, Liquid state properties of SEI components in dimethoxyethane

Supplementary Material

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CHORUS

TiO₂-supported Au₁₄₄ nanoclusters for enhanced sonocatalytic performance

In Special Collection: From Atom-Precise Nanoclusters to Superatom Materials

Kouhei Kawamura; Atsuya Ikeda; Ayaka Inui; Ken Yamamoto; Hideya Kawasaki

J. Chem. Phys. 155, 124702 (2021) https://doi.org/10.1063/5.0055933

Abstract

View articletitled, TiO2-supported Au144 nanoclusters for enhanced sonocatalytic performance

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Uniquely anisotropic mechanical and thermal responses of hybrid organic–inorganic perovskites under uniaxial strain

Muhammad Akif Rahman; Ashutosh Giri

J. Chem. Phys. 155, 124703 (2021) https://doi.org/10.1063/5.0065207

Abstract

View articletitled, Uniquely anisotropic mechanical and thermal responses of hybrid organic–inorganic perovskites under uniaxial strain

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CHORUS

Low-temperature nucleation and growth of Zn on Au(111) and thermal stability toward (surface) alloy formation

Konstantin M. Schüttler; Joachim Bansmann; Albert K. Engstfeld; R. Jürgen Behm

J. Chem. Phys. 155, 124704 (2021) https://doi.org/10.1063/5.0054980

Abstract

View articletitled, Low-temperature nucleation and growth of Zn on Au(111) and thermal stability toward (surface) alloy formation

Supplementary Material

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Chemical Physics Software

MB-Fit: Software infrastructure for data-driven many-body potential energy functions

Ethan F. Bull-Vulpe; Marc Riera; Andreas W. Götz; Francesco Paesani

J. Chem. Phys. 155, 124801 (2021) https://doi.org/10.1063/5.0063198

Abstract

View articletitled, MB-Fit: Software infrastructure for data-driven many-body potential energy functions

Supplementary Material

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Polymers and Soft Matter

Effects of chain length on Rouse modes and non-Gaussianity in linear and ring polymer melts

Shota Goto; Kang Kim; Nobuyuki Matubayasi

J. Chem. Phys. 155, 124901 (2021) https://doi.org/10.1063/5.0061281

Abstract

View articletitled, Effects of chain length on Rouse modes and non-Gaussianity in linear and ring polymer melts

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Percolation of rigid fractal carbon black aggregates

Fabian Coupette; Long Zhang; Björn Kuttich; Andrei Chumakov; Stephan V. Roth; Lola González-García; Tobias Kraus; Tanja Schilling

J. Chem. Phys. 155, 124902 (2021) https://doi.org/10.1063/5.0058503

Abstract

View articletitled, Percolation of rigid fractal carbon black aggregates

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Biological Molecules and Networks

Phase separation vs aggregation behavior for model disordered proteins

In Special Collection: JCP Editors' Choice 2021

Ushnish Rana; Clifford P. Brangwynne; Athanassios Z. Panagiotopoulos

J. Chem. Phys. 155, 125101 (2021) https://doi.org/10.1063/5.0060046

Abstract

View articletitled, Phase separation vs aggregation behavior for model disordered proteins

Supplementary Material

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Visualization of intracellular lipid metabolism in brown adipocytes by time-lapse ultra-multiplex CARS microspectroscopy with an onstage incubator

In Special Collection: Chemical Imaging

Yuki Takei; Rie Hirai; Aya Fukuda; Shinichi Miyazaki; Rintaro Shimada; Yuko Okamatsu-Ogura; Masayuki Saito; Philippe Leproux; Koji Hisatake; Hideaki Kano

J. Chem. Phys. 155, 125102 (2021) https://doi.org/10.1063/5.0063250

Abstract

View articletitled, Visualization of intracellular lipid metabolism in brown adipocytes by time-lapse ultra-multiplex CARS microspectroscopy with an onstage incubator

Supplementary Material

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Salt dependent phase behavior of intrinsically disordered proteins from a coarse-grained model with explicit water and ions

Adiran Garaizar; Jorge R. Espinosa

J. Chem. Phys. 155, 125103 (2021) https://doi.org/10.1063/5.0062687

Abstract

View articletitled, Salt dependent phase behavior of intrinsically disordered proteins from a coarse-grained model with explicit water and ions

Supplementary Material

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LETTERS TO THE EDITOR

Errata

Erratum: “Generalized quantum Fokker–Planck equation for photoinduced nonequilibrium processes with positive definiteness condition” [J. Chem. Phys. 144, 214102 (2016)]

Seogjoo J. Jang

J. Chem. Phys. 155, 129901 (2021) https://doi.org/10.1063/5.0068871

Extract

View articletitled, Erratum: “Generalized quantum Fokker–Planck equation for photoinduced nonequilibrium processes with positive definiteness condition” [J. Chem. Phys. 144, 214102 (2016)]

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PERSPECTIVES

COMMUNICATIONS

ARTICLES

Theoretical Methods and Algorithms

Advanced Experimental Techniques

Atoms, Molecules, and Clusters

Liquids, Glasses, and Crystals

Materials, Surfaces, and Interfaces

Chemical Physics Software

Polymers and Soft Matter

Biological Molecules and Networks

LETTERS TO THE EDITOR

Errata

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