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Quantum mechanics of open systems: Dissipaton theories

Yao Wang; YiJing Yan

J. Chem. Phys. 157, 170901 (2022) https://doi.org/10.1063/5.0123999

Abstract

View articletitled, Quantum mechanics of open systems: Dissipaton theories

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COMMUNICATIONS

Photoelectron imaging of cryogenically cooled BiO⁻ and BiO₂⁻ anions

G. Stephen Kocheril; Han-Wen Gao; Dao-Fu Yuan; Lai-Sheng Wang

J. Chem. Phys. 157, 171101 (2022) https://doi.org/10.1063/5.0127877

Abstract

View articletitled, Photoelectron imaging of cryogenically cooled BiO− and BiO2− anions

Supplementary Material

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CHORUS

Finite-temperature stability of hydrocarbons: Fullerenes vs flakes

Ariel Francis Perez-Mellor; Pascal Parneix; Florent Calvo; Cyril Falvo

J. Chem. Phys. 157, 171102 (2022) https://doi.org/10.1063/5.0122561

Abstract

View articletitled, Finite-temperature stability of hydrocarbons: Fullerenes vs flakes

Supplementary Material

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The fourth-order expansion of the exchange hole and neural networks to construct exchange–correlation functionals

Etienne Cuierrier; Pierre-Olivier Roy; Rodrigo Wang; Matthias Ernzerhof

J. Chem. Phys. 157, 171103 (2022) https://doi.org/10.1063/5.0122761

Abstract

View articletitled, The fourth-order expansion of the exchange hole and neural networks to construct exchange–correlation functionals

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ARTICLES

Theoretical Methods and Algorithms

Spin-vibronic interaction induced reverse intersystem crossing: A case study with TXO-TPA and TXO-PhCz molecules

Pijush Karak; Kenneth Ruud; Swapan Chakrabarti

J. Chem. Phys. 157, 174101 (2022) https://doi.org/10.1063/5.0120068

Abstract

View articletitled, Spin-vibronic interaction induced reverse intersystem crossing: A case study with TXO-TPA and TXO-PhCz molecules

Supplementary Material

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Bypassing backmapping: Coarse-grained electronic property distributions using heteroscedastic Gaussian processes

In Special Collection: 2022 JCP Emerging Investigators Special Collection

J. Charlie Maier; Nicholas E. Jackson

J. Chem. Phys. 157, 174102 (2022) https://doi.org/10.1063/5.0101038

Abstract

View articletitled, Bypassing backmapping: Coarse-grained electronic property distributions using heteroscedastic Gaussian processes

Supplementary Material

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CHORUS

Koopmans’ theorem and selection rules for one-electron ionization processes in orbitally degenerate systems

Boris N. Plakhutin

J. Chem. Phys. 157, 174103 (2022) https://doi.org/10.1063/5.0110124

Abstract

View articletitled, Koopmans’ theorem and selection rules for one-electron ionization processes in orbitally degenerate systems

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Coupled charge and energy transfer dynamics in light harvesting complexes from a hybrid hierarchical equations of motion approach

Thomas P. Fay; David T. Limmer

J. Chem. Phys. 157, 174104 (2022) https://doi.org/10.1063/5.0117659

Abstract

View articletitled, Coupled charge and energy transfer dynamics in light harvesting complexes from a hybrid hierarchical equations of motion approach

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CHORUS

Simulations of heat transport in single-molecule junctions: Investigations of the thermal diode effect

Jonathan J. Wang; Jie Gong; Alan J. H. McGaughey; Dvira Segal

J. Chem. Phys. 157, 174105 (2022) https://doi.org/10.1063/5.0125714

Abstract

View articletitled, Simulations of heat transport in single-molecule junctions: Investigations of the thermal diode effect

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CHORUS

Exact constraints and appropriate norms in machine-learned exchange-correlation functionals

Kanun Pokharel; James W. Furness; Yi Yao; Volker Blum; Tom J. P. Irons; Andrew M. Teale; Jianwei Sun

J. Chem. Phys. 157, 174106 (2022) https://doi.org/10.1063/5.0111183

Abstract

View articletitled, Exact constraints and appropriate norms in machine-learned exchange-correlation functionals

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The Wigner localization of interacting electrons in a one-dimensional harmonic potential

Xabier Telleria-Allika; Miguel Escobar Azor; Grégoire François; Gian Luigi Bendazzoli; Jon M. Matxain; Xabier Lopez; Stefano Evangelisti; J. Arjan Berger

J. Chem. Phys. 157, 174107 (2022) https://doi.org/10.1063/5.0112413

Abstract

View articletitled, The Wigner localization of interacting electrons in a one-dimensional harmonic potential

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Improved torque estimator for condensed-phase quasicentroid molecular dynamics

George Trenins; Christopher Haggard; Stuart C. Althorpe

J. Chem. Phys. 157, 174108 (2022) https://doi.org/10.1063/5.0129482

Abstract

View articletitled, Improved torque estimator for condensed-phase quasicentroid molecular dynamics

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Magnetic circular dichroism within the algebraic diagrammatic construction scheme of the polarization propagator up to third order

Daniil A. Fedotov; Mikael Scott; Maximilian Scheurer; Dirk R. Rehn; Andreas Dreuw; Sonia Coriani

J. Chem. Phys. 157, 174109 (2022) https://doi.org/10.1063/5.0123030

Abstract

View articletitled, Magnetic circular dichroism within the algebraic diagrammatic construction scheme of the polarization propagator up to third order

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Scale-free-modeling (harmonic) vibrational frequencies: Assessing accuracy and cost-effectiveness by CBS extrapolation

A. J. C. Varandas

J. Chem. Phys. 157, 174110 (2022) https://doi.org/10.1063/5.0122268

Abstract

View articletitled, Scale-free-modeling (harmonic) vibrational frequencies: Assessing accuracy and cost-effectiveness by CBS extrapolation

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Ligancy effects on nucleation kinetics

L. G. Rizzi; G. Viegas; S. Auer

J. Chem. Phys. 157, 174111 (2022) https://doi.org/10.1063/5.0118306

Abstract

View articletitled, Ligancy effects on nucleation kinetics

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Accurate thermochemistry of covalent and ionic solids from spin-component-scaled MP2

In Special Collection: JCP Editors' Choice 2022 , 2022 JCP Emerging Investigators Special Collection

Tamar Goldzak; Xiao Wang; Hong-Zhou Ye; Timothy C. Berkelbach

J. Chem. Phys. 157, 174112 (2022) https://doi.org/10.1063/5.0119633

Abstract

View articletitled, Accurate thermochemistry of covalent and ionic solids from spin-component-scaled MP2

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CHORUS

How good are recent density functionals for ground and excited states of one-electron systems?

Sebastian Schwalbe; Kai Trepte; Susi Lehtola

J. Chem. Phys. 157, 174113 (2022) https://doi.org/10.1063/5.0120515

Abstract

View articletitled, How good are recent density functionals for ground and excited states of one-electron systems?

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Many recent density functionals are numerically ill-behaved

Susi Lehtola; Miguel A. L. Marques

J. Chem. Phys. 157, 174114 (2022) https://doi.org/10.1063/5.0121187

Abstract

View articletitled, Many recent density functionals are numerically ill-behaved

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CHORUS

Atomistic structure search using local surrogate model

Nikolaj Rønne; Mads-Peter V. Christiansen; Andreas Møller Slavensky; Zeyuan Tang; Florian Brix; Mikkel Elkjær Pedersen; Malthe Kjær Bisbo; Bjørk Hammer

J. Chem. Phys. 157, 174115 (2022) https://doi.org/10.1063/5.0121748

Abstract

View articletitled, Atomistic structure search using local surrogate model

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Proton-transfer spectroscopy beyond the normal-mode scenario

Florian N. Brünig; Paul Hillmann; Won Kyu Kim; Jan O. Daldrop; Roland R. Netz

J. Chem. Phys. 157, 174116 (2022) https://doi.org/10.1063/5.0116686

Abstract

View articletitled, Proton-transfer spectroscopy beyond the normal-mode scenario

Supplementary Material

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Dual exponential coupled cluster theory: Unitary adaptation, implementation in the variational quantum eigensolver framework and pilot applications

Dipanjali Halder; V. S. Prasannaa; Rahul Maitra

J. Chem. Phys. 157, 174117 (2022) https://doi.org/10.1063/5.0114688

Abstract

View articletitled, Dual exponential coupled cluster theory: Unitary adaptation, implementation in the variational quantum eigensolver framework and pilot applications

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Pivot invariance of multiconfiguration perturbation theory via frame vectors

Á. Szabados; Á. Margócsy; P. R. Surján

J. Chem. Phys. 157, 174118 (2022) https://doi.org/10.1063/5.0112563

Abstract

View articletitled, Pivot invariance of multiconfiguration perturbation theory via frame vectors

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Advanced Experimental Techniques

Polarizing insensitive nuclei at ultralow magnetic fields using parahydrogen: A facile route to optimize adiabatic magnetic field sweeps

Vitaly P. Kozienko; Alexey S. Kiryutin; Alexandra V. Yurkovskaya

J. Chem. Phys. 157, 174201 (2022) https://doi.org/10.1063/5.0107622

Abstract

View articletitled, Polarizing insensitive nuclei at ultralow magnetic fields using parahydrogen: A facile route to optimize adiabatic magnetic field sweeps

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Probing drift velocity dispersion in MAPbI₃ photovoltaic cells with nonlinear photocurrent spectroscopy

Zhenyu Ouyang; Liang Yan; Wei You; Andrew M. Moran

J. Chem. Phys. 157, 174202 (2022) https://doi.org/10.1063/5.0116789

Abstract

View articletitled, Probing drift velocity dispersion in MAPbI3 photovoltaic cells with nonlinear photocurrent spectroscopy

Supplementary Material

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CHORUS

Quantitative and space-resolved in situ 1D EPR imaging for the detection of metallic lithium deposits

In Special Collection: In situ and Operando Characterization , JCP Editors' Choice 2022

Fushan Geng; Guozhong Lu; Yuxin Liao; Ming Shen; Bingwen Hu

J. Chem. Phys. 157, 174203 (2022) https://doi.org/10.1063/5.0125080

Abstract

View articletitled, Quantitative and space-resolved in situ 1D EPR imaging for the detection of metallic lithium deposits

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A modernized view of coherence pathways applied to magnetic resonance experiments in unstable, inhomogeneous fields

Alec A. Beaton; Alexandria Guinness; John M. Franck

J. Chem. Phys. 157, 174204 (2022) https://doi.org/10.1063/5.0105388

Abstract

View articletitled, A modernized view of coherence pathways applied to magnetic resonance experiments in unstable, inhomogeneous fields

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CHORUS

Atoms, Molecules, and Clusters

The impact of the electric field of metal ions on the vibrations and internal hydrogen bond strength in alkali metal ion di- and triglycine complexes

Katharina A. E. Meyer; Kathleen A. Nickson; Etienne Garand

J. Chem. Phys. 157, 174301 (2022) https://doi.org/10.1063/5.0117311

Abstract

View articletitled, The impact of the electric field of metal ions on the vibrations and internal hydrogen bond strength in alkali metal ion di- and triglycine complexes

Supplementary Material

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CHORUS

Supported or unsupported three-center two-electron bonds? A criterion based on Interference Energy Analysis

In Special Collection: Nature of the Chemical Bond

David Wilian Oliveira de Sousa; Marco Antonio Chaer Nascimento

J. Chem. Phys. 157, 174302 (2022) https://doi.org/10.1063/5.0123267

Abstract

View articletitled, Supported or unsupported three-center two-electron bonds? A criterion based on Interference Energy Analysis

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Order of magnitude reduction in Joule heating of single molecular junctions between graphene electrodes

Gen Li; Bing-Zhong Hu; Wen-Hao Mao; Nuo Yang; Jing-Tao Lü

J. Chem. Phys. 157, 174303 (2022) https://doi.org/10.1063/5.0118952

Abstract

View articletitled, Order of magnitude reduction in Joule heating of single molecular junctions between graphene electrodes

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Quenching transitions for the rovibrational transitions of water: Ortho-H₂O in collision with ortho- and para-H₂

Laurent Wiesenfeld

J. Chem. Phys. 157, 174304 (2022) https://doi.org/10.1063/5.0102279

Abstract

View articletitled, Quenching transitions for the rovibrational transitions of water: Ortho-H2O in collision with ortho- and para-H2

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Ultrafast 2DIR comparison of rotational energy transfer, isolated binary collision breakdown, and near critical fluctuations in Xe and SF₆ solutions

Matthew C. Rotondaro; Arkash Jain; Shyamsunder Erramilli; Lawrence D. Ziegler

J. Chem. Phys. 157, 174305 (2022) https://doi.org/10.1063/5.0118395

Abstract

View articletitled, Ultrafast 2DIR comparison of rotational energy transfer, isolated binary collision breakdown, and near critical fluctuations in Xe and SF6 solutions

Supplementary Material

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CHORUS

Radiation-induced transformation of the C₂H₂⋯NH₃ complex in cryogenic media: Identification of C₂H₂⋯NH₂^∙ complex and evidence of cold synthetic routes

Anastasia D. Volosatova; Pavel V. Zasimov; Vladimir I. Feldman

J. Chem. Phys. 157, 174306 (2022) https://doi.org/10.1063/5.0121523

Abstract

View articletitled, Radiation-induced transformation of the C2H2⋯NH3 complex in cryogenic media: Identification of C2H2⋯NH2∙ complex and evidence of cold synthetic routes

Supplementary Material

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Correlation consistent effective core potentials for late 3d transition metals adapted for plane wave calculations

Benjamin Kincaid; Guangming Wang; Haihan Zhou; Lubos Mitas

J. Chem. Phys. 157, 174307 (2022) https://doi.org/10.1063/5.0109098

Abstract

View articletitled, Correlation consistent effective core potentials for late 3d transition metals adapted for plane wave calculations

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CHORUS

Radiative cooling of polyyne anions: C₄H⁻ and C₆H⁻

Boxing Zhu; James N. Bull; José E. Navarro Navarrete; Alice F. Schmidt-May; Henrik Cederquist; Henning T. Schmidt; Henning Zettergren; Mark H. Stockett

J. Chem. Phys. 157, 174308 (2022) https://doi.org/10.1063/5.0111144

Abstract

View articletitled, Radiative cooling of polyyne anions: C4H− and C6H−

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Vibronic coupling in the ground and excited states of the imidazole radical cation

A. B. Trofimov; A. D. Skitnevskaya; E. K. Grigoricheva; E. V. Gromov; H. Köppel

J. Chem. Phys. 157, 174309 (2022) https://doi.org/10.1063/5.0118148

Abstract

View articletitled, Vibronic coupling in the ground and excited states of the imidazole radical cation

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Ab initio quantum scattering calculations for the CO–O₂ system and a new CO–O₂ potential energy surface: O₂ and air broadening of the R(0) line in CO

Adam Zadrożny; Hubert Jóźwiak; Ernesto Quintas-Sánchez; Richard Dawes; Piotr Wcisło

J. Chem. Phys. 157, 174310 (2022) https://doi.org/10.1063/5.0115654

Abstract

View articletitled, Ab initio quantum scattering calculations for the CO–O2 system and a new CO–O2 potential energy surface: O2 and air broadening of the R(0) line in CO

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CHORUS

Liquids, Glasses, and Crystals

Role of mixing thermodynamic properties on the Soret effect

Tomohiro Kiyosawa; Masahiro Shimizu; Jun Matsuoka; Kento Nakashima; Kenzo Sato; Masayuki Nishi; Yasuhiko Shimotsuma; Kiyotaka Miura

J. Chem. Phys. 157, 174501 (2022) https://doi.org/10.1063/5.0122015

Abstract

View articletitled, Role of mixing thermodynamic properties on the Soret effect

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Kinetic coefficient for ice–water interface from simulated non-equilibrium relaxation at coexistence

In Special Collection: Fluids Meet Solids

Ravi Kumar Reddy Addula; Baron Peters

J. Chem. Phys. 157, 174502 (2022) https://doi.org/10.1063/5.0124848

Abstract

View articletitled, Kinetic coefficient for ice–water interface from simulated non-equilibrium relaxation at coexistence

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Equation of state of solid parahydrogen using ab initio two-body and three-body interaction potentials

Alexander Ibrahim; Pierre-Nicholas Roy

J. Chem. Phys. 157, 174503 (2022) https://doi.org/10.1063/5.0120169

Abstract

View articletitled, Equation of state of solid parahydrogen using ab initio two-body and three-body interaction potentials

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Mapping out the glassy landscape of a mesoscopic elastoplastic model

In Special Collection: Memory Formation

D. Kumar; S. Patinet; C. E. Maloney; I. Regev; D. Vandembroucq; M. Mungan

J. Chem. Phys. 157, 174504 (2022) https://doi.org/10.1063/5.0102669

Abstract

View articletitled, Mapping out the glassy landscape of a mesoscopic elastoplastic model

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CHORUS

On the role of intermolecular vibrational motions for ice polymorphs. IV. Anisotropy in the thermal expansivity and the nonaffine deformation for ice IX and III

Hideki Tanaka; Masakazu Matsumoto; Takuma Yagasaki

J. Chem. Phys. 157, 174505 (2022) https://doi.org/10.1063/5.0123349

Abstract

View articletitled, On the role of intermolecular vibrational motions for ice polymorphs. IV. Anisotropy in the thermal expansivity and the nonaffine deformation for ice IX and III

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Influence of the coordination defects on the dynamics and the potential energy landscape of two-dimensional silica

Projesh Kumar Roy; Andreas Heuer

J. Chem. Phys. 157, 174506 (2022) https://doi.org/10.1063/5.0118797

Abstract

View articletitled, Influence of the coordination defects on the dynamics and the potential energy landscape of two-dimensional silica

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Local order parameter that distinguishes crystalline and amorphous portions in polymer crystal lamellae

In Special Collection: Nucleation: Current Understanding Approaching 150 Years After Gibbs

F. Takano; M. Hiratsuka; T. Aoyagi; K. Z. Takahashi

J. Chem. Phys. 157, 174507 (2022) https://doi.org/10.1063/5.0121669

Abstract

View articletitled, Local order parameter that distinguishes crystalline and amorphous portions in polymer crystal lamellae

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Materials, Surfaces, and Interfaces

Identity of the reversible hole traps in InP/ZnSe core/shell quantum dots

Anne Myers Kelley; Paul Cavanaugh; Haochen Sun; Xudong Wang; Maria J. Bautista; Ilan Jen-La Plante; Christian Ippen; David F. Kelley

J. Chem. Phys. 157, 174701 (2022) https://doi.org/10.1063/5.0123956

Abstract

View articletitled, Identity of the reversible hole traps in InP/ZnSe core/shell quantum dots

Supplementary Material

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CHORUS

Emergent properties from CuPd alloy films under near-infrared excitation

In Special Collection: Plasmon-Driven Energy Conversion

Gregory A. Manoukian; Orhan Kizilkaya; Sergi Lendinez; Luis D. B. Manuel; Tiago R. Leite; Karunya S. Shirali; William A. Shelton; Phillip T. Sprunger; Jason B. Baxter; Kevin M. McPeak

J. Chem. Phys. 157, 174702 (2022) https://doi.org/10.1063/5.0102066

Abstract

View articletitled, Emergent properties from CuPd alloy films under near-infrared excitation

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CHORUS

Polaronic optical transitions in hematite (α-Fe₂O₃) revealed by first-principles electron–phonon coupling

Jacob L. Shelton; Kathryn E. Knowles

J. Chem. Phys. 157, 174703 (2022) https://doi.org/10.1063/5.0116233

Abstract

View articletitled, Polaronic optical transitions in hematite (α-Fe2O3) revealed by first-principles electron–phonon coupling

Supplementary Material

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CHORUS

Chemical Physics Software

TriMem: A parallelized hybrid Monte Carlo software for efficient simulations of lipid membranes

Marc Siggel; Sebastian Kehl; Klaus Reuter; Jürgen Köfinger; Gerhard Hummer

J. Chem. Phys. 157, 174801 (2022) https://doi.org/10.1063/5.0101118

Abstract

View articletitled, TriMem: A parallelized hybrid Monte Carlo software for efficient simulations of lipid membranes

Supplementary Material

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Polymers and Soft Matter

Microrheology of a thermosensitive gelling polymer for cell culture

In Special Collection: Slow Dynamics

Stefano Buzzaccaro; Vincenzo Ruzzi; Tommaso Faleo; Roberto Piazza

J. Chem. Phys. 157, 174901 (2022) https://doi.org/10.1063/5.0086533

Abstract

View articletitled, Microrheology of a thermosensitive gelling polymer for cell culture

Supplementary Material

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LETTERS TO THE EDITOR

Comments

Comment on “Manifolds of quasi-constant SOAP and ACSF fingerprints and the resulting failure to machine learn four-body interactions” [J. Chem. Phys. 156, 034302 (2022)]

Sergey N. Pozdnyakov; Michael J. Willatt; Albert P. Bartók; Christoph Ortner; Gábor Csányi; Michele Ceriotti

J. Chem. Phys. 157, 177101 (2022) https://doi.org/10.1063/5.0088404

Abstract

View articletitled, Comment on “Manifolds of quasi-constant SOAP and ACSF fingerprints and the resulting failure to machine learn four-body interactions” [J. Chem. Phys. 156, 034302 (2022)]

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Response to “Comment on ‘Manifolds of quasi-constant SOAP and ACSF fingerprints and the resulting failure to machine learn four-body interactions’” [J. Chem. Phys. 156, 034302 (2022)]

Behnam Parsaeifard; Marco Krummenacher; Stefan Goedecker

J. Chem. Phys. 157, 177102 (2022) https://doi.org/10.1063/5.0099525

Extract

View articletitled, Response to “Comment on ‘Manifolds of quasi-constant SOAP and ACSF fingerprints and the resulting failure to machine learn four-body interactions’” [J. Chem. Phys. 156, 034302 (2022)]

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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

LETTERS TO THE EDITOR

Comments

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