Issues

PERSPECTIVES

Synergy of semiempirical models and machine learning in computational chemistry

Nikita Fedik; Benjamin Nebgen; Nicholas Lubbers; Kipton Barros; Maksim Kulichenko; Ying Wai Li; Roman Zubatyuk; Richard Messerly; Olexandr Isayev; Sergei Tretiak

J. Chem. Phys. 159, 110901 (2023) https://doi.org/10.1063/5.0151833

Abstract

View articletitled, Synergy of semiempirical models and machine learning in computational chemistry

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CHORUS

What keeps nanopores boiling

Alberto Giacomello

J. Chem. Phys. 159, 110902 (2023) https://doi.org/10.1063/5.0167530

Abstract

View articletitled, What keeps nanopores boiling

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REVIEWS

Thermodynamic and kinetic modeling of electrocatalytic reactions using a first-principles approach

Vasanthapandiyan M; Shagun Singh; Fernanda Bononi; Oliviero Andreussi; Naiwrit Karmodak

J. Chem. Phys. 159, 111001 (2023) https://doi.org/10.1063/5.0165835

Abstract

View articletitled, Thermodynamic and kinetic modeling of electrocatalytic reactions using a first-principles approach

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CHORUS

COMMUNICATIONS

A new method for reactive constant pH simulations

Yan Levin; Amin Bakhshandeh

J. Chem. Phys. 159, 111101 (2023) https://doi.org/10.1063/5.0166840

Abstract

View articletitled, A new method for reactive constant pH simulations

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ARTICLES

Theoretical Methods and Algorithms

A spectrum adaptive kernel polynomial method

Tyler Chen

J. Chem. Phys. 159, 114101 (2023) https://doi.org/10.1063/5.0166678

Abstract

View articletitled, A spectrum adaptive kernel polynomial method

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A numerical-tensorial “hybrid” nuclear motion Hamiltonian and dipole moment operator for spectra calculation of polyatomic nonrigid molecules

Michaël Rey; Dominika Viglaska; Oleg Egorov; Andrei V. Nikitin

J. Chem. Phys. 159, 114103 (2023) https://doi.org/10.1063/5.0166657

Abstract

View articletitled, A numerical-tensorial “hybrid” nuclear motion Hamiltonian and dipole moment operator for spectra calculation of polyatomic nonrigid molecules

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A quantum chemical investigation of the second hyperpolarizability of p-nitroaniline

Komlanvi Sèvi Kaka; Pierre Beaujean; Frédéric Castet; Benoît Champagne

J. Chem. Phys. 159, 114104 (2023) https://doi.org/10.1063/5.0164602

Abstract

View articletitled, A quantum chemical investigation of the second hyperpolarizability of <em>p</em>-nitroaniline

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Toward a structural identification of metastable molecular conformations

Simon Lemcke; Jörn H. Appeldorn; Michael Wand; Thomas Speck

J. Chem. Phys. 159, 114105 (2023) https://doi.org/10.1063/5.0164145

Abstract

View articletitled, Toward a structural identification of metastable molecular conformations

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Intruder-free cumulant-truncated driven similarity renormalization group second-order multireference perturbation theory

Shuhang Li; Jonathon P. Misiewicz; Francesco A. Evangelista

J. Chem. Phys. 159, 114106 (2023) https://doi.org/10.1063/5.0159403

Abstract

View articletitled, Intruder-free cumulant-truncated driven similarity renormalization group second-order multireference perturbation theory

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CHORUS

Third-harmonic scattering optical activity: QED theory, symmetry considerations, and quantum chemistry applications in the framework of response theory

Andrea Bonvicini; Benoît Champagne

J. Chem. Phys. 159, 114107 (2023) https://doi.org/10.1063/5.0165425

Abstract

View articletitled, Third-harmonic scattering optical activity: QED theory, symmetry considerations, and quantum chemistry applications in the framework of response theory

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Spin–flip dynamics in core-excited states in the basis of irreducible spherical tensor operators

Thies Romig; Vladislav Kochetov; Sergey I. Bokarev

J. Chem. Phys. 159, 114108 (2023) https://doi.org/10.1063/5.0161700

Abstract

View articletitled, Spin–flip dynamics in core-excited states in the basis of irreducible spherical tensor operators

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Density functional applications of jellium with a local gap model correlation energy functional

Subrata Jana; Lucian A. Constantin; Prasanjit Samal

J. Chem. Phys. 159, 114109 (2023) https://doi.org/10.1063/5.0160961

Abstract

View articletitled, Density functional applications of jellium with a local gap model correlation energy functional

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Recent advances in the SISSO method and their implementation in the SISSO++ code

In Special Collection: Software for Atomistic Machine Learning

Thomas A. R. Purcell; Matthias Scheffler; Luca M. Ghiringhelli

J. Chem. Phys. 159, 114110 (2023) https://doi.org/10.1063/5.0156620

Abstract

View articletitled, Recent advances in the SISSO method and their implementation in the SISSO++ code

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Neutral gas pressure dependence of ion–ion mutual neutralization rate constants using Landau–Zener theory coupled with trajectory simulations

Zhibo Liu; Mrittika Roy; Nathan J. DeYonker; Ranganathan Gopalakrishnan

J. Chem. Phys. 159, 114111 (2023) https://doi.org/10.1063/5.0168609

Abstract

View articletitled, Neutral gas pressure dependence of ion–ion mutual neutralization rate constants using Landau–Zener theory coupled with trajectory simulations

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CHORUS

An algorithm to find the optimal oriented external electrostatic field for annihilating a reaction barrier in a polarizable molecular system

Josep Maria Bofill; Marco Severi; Wolfgang Quapp; Jordi Ribas-Ariño; Ibério de P. R. Moreira; Guillermo Albareda

J. Chem. Phys. 159, 114112 (2023) https://doi.org/10.1063/5.0167749

Abstract

View articletitled, An algorithm to find the optimal oriented external electrostatic field for annihilating a reaction barrier in a polarizable molecular system

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Accurate and efficient calculations of Hellmann–Feynman forces for quantum computation

Juntao Lai; Yi Fan; Qiang Fu; Zhenyu Li; Jinlong Yang

J. Chem. Phys. 159, 114113 (2023) https://doi.org/10.1063/5.0167444

Abstract

View articletitled, Accurate and efficient calculations of Hellmann–Feynman forces for quantum computation

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Single-file transport of binary hard-sphere mixtures through periodic potentials

David Voráč; Philipp Maass; Artem Ryabov

J. Chem. Phys. 159, 114114 (2023) https://doi.org/10.1063/5.0164401

Abstract

View articletitled, Single-file transport of binary hard-sphere mixtures through periodic potentials

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Development of zero-noise extrapolated projective quantum algorithm for accurate evaluation of molecular energetics in noisy quantum devices

Sonaldeep Halder; Chinmay Shrikhande; Rahul Maitra

J. Chem. Phys. 159, 114115 (2023) https://doi.org/10.1063/5.0166433

Abstract

View articletitled, Development of zero-noise extrapolated projective quantum algorithm for accurate evaluation of molecular energetics in noisy quantum devices

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Reproducibility of density functional approximations: How new functionals should be reported

In Special Collection: John Perdew Festschrift

Susi Lehtola; Miguel A. L. Marques

J. Chem. Phys. 159, 114116 (2023) https://doi.org/10.1063/5.0167763

Abstract

View articletitled, Reproducibility of density functional approximations: How new functionals should be reported

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CHORUS

An embedded cluster CASPT2 study of the Ce:YVO₄ spectrum

Ernst D. Larsson; Valera Veryazov

J. Chem. Phys. 159, 114117 (2023) https://doi.org/10.1063/5.0159246

Abstract

View articletitled, An embedded cluster CASPT2 study of the Ce:YVO₄ spectrum

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Evaluation of the excitation spectra with diffusion Monte Carlo on an auxiliary bosonic ground state

Fernando A. Reboredo; Paul R. C. Kent; Jaron T. Krogel

J. Chem. Phys. 159, 114118 (2023) https://doi.org/10.1063/5.0155513

Abstract

View articletitled, Evaluation of the excitation spectra with diffusion Monte Carlo on an auxiliary bosonic ground state

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Relativistic resolution-of-the-identity with Cholesky integral decomposition

Samragni Banerjee; Tianyuan Zhang; Kenneth G. Dyall; Xiaosong Li

J. Chem. Phys. 159, 114119 (2023) https://doi.org/10.1063/5.0161871

Abstract

View articletitled, Relativistic resolution-of-the-identity with Cholesky integral decomposition

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CHORUS

Surface hopping, electron translation factors, electron rotation factors, momentum conservation, and size consistency

Vishikh Athavale; Xuezhi Bian; Zhen Tao; Yanze Wu; Tian Qiu; Jonathan Rawlinson; Robert G. Littlejohn; Joseph E. Subotnik

J. Chem. Phys. 159, 114120 (2023) https://doi.org/10.1063/5.0160965

Abstract

View articletitled, Surface hopping, electron translation factors, electron rotation factors, momentum conservation, and size consistency

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CHORUS

Transcorrelated selected configuration interaction in a bi-orthonormal basis and with a cheap three-body correlation factor

Abdallah Ammar; Anthony Scemama; Emmanuel Giner

J. Chem. Phys. 159, 114121 (2023) https://doi.org/10.1063/5.0163831

Abstract

View articletitled, Transcorrelated selected configuration interaction in a bi-orthonormal basis and with a cheap three-body correlation factor

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Advanced Experimental Techniques

Probing exciton dynamics with spectral selectivity through the use of quantum entangled photons

Yuta Fujihashi; Kuniyuki Miwa; Masahiro Higashi; Akihito Ishizaki

J. Chem. Phys. 159, 114201 (2023) https://doi.org/10.1063/5.0169768

Abstract

View articletitled, Probing exciton dynamics with spectral selectivity through the use of quantum entangled photons

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CHORUS

Atoms, Molecules, and Clusters

On the electronic structure and spin–orbit coupling of BiB from photoelectron imaging of cryogenically-cooled BiB⁻ anion

Han-Wen Gao; Hyun Wook Choi; Jie Hui; Wei-Jia Chen; G. Stephen Kocheril; Lai-Sheng Wang

J. Chem. Phys. 159, 114301 (2023) https://doi.org/10.1063/5.0170325

Abstract

View articletitled, On the electronic structure and spin–orbit coupling of BiB from photoelectron imaging of cryogenically-cooled BiB⁻ anion

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Interaction of methanol with molecular hydrogen: Ab initio potential energy surface and scattering calculations

Paul J. Dagdigian

J. Chem. Phys. 159, 114302 (2023) https://doi.org/10.1063/5.0170594

Abstract

View articletitled, Interaction of methanol with molecular hydrogen: <em>Ab initio</em> potential energy surface and scattering calculations

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CHORUS

The interplay of vibronic and spin–orbit coupling in the fluorescence quenching in trans-dithionated PDI

Kishan Kumar Dakua; Karunamoy Rajak; Sabyashachi Mishra

J. Chem. Phys. 159, 114303 (2023) https://doi.org/10.1063/5.0167127

Abstract

View articletitled, The interplay of vibronic and spin–orbit coupling in the fluorescence quenching in <em>trans</em>-dithionated PDI

Supplementary Material

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Coordination-induced bond weakening in NiC₃: An experimental and theoretical investigation

Zhiling Liu; Yonghong Yan; Yufeng Yang; Fuqiang Zhang; Jianfeng Jia; Ya Li

J. Chem. Phys. 159, 114304 (2023) https://doi.org/10.1063/5.0168717

Abstract

View articletitled, Coordination-induced bond weakening in NiC₃: An experimental and theoretical investigation

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Theory of all-coupling angulon for molecules rotating in many-body environment

Yi-Yan Liu; Yu Cui; Xiao-Zhe Zhang; Ran-Bo Yang; Zhi-Qing Li; Zi-Wu Wang

J. Chem. Phys. 159, 114305 (2023) https://doi.org/10.1063/5.0162004

Abstract

View articletitled, Theory of all-coupling angulon for molecules rotating in many-body environment

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X-ray induced fragmentation of fulminic acid, HCNO

Marius Gerlach; Dorothee Schaffner; Tobias Preitschopf; Emil Karaev; John Bozek; Fabian Holzmeier; Ingo Fischer

J. Chem. Phys. 159, 114306 (2023) https://doi.org/10.1063/5.0167395

Abstract

View articletitled, X-ray induced fragmentation of fulminic acid, HCNO

Supplementary Material

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Chiral molecule candidates for trapped ion spectroscopy by ab initio calculations: From state preparation to parity violation

In Special Collection: 2023 JCP Emerging Investigators Special Collection

Arie Landau; Eduardus; Doron Behar; Eliana Ruth Wallach; Lukáš F. Pašteka; Shirin Faraji; Anastasia Borschevsky; Yuval Shagam

J. Chem. Phys. 159, 114307 (2023) https://doi.org/10.1063/5.0163641

Abstract

View articletitled, Chiral molecule candidates for trapped ion spectroscopy by <em>ab initio</em> calculations: From state preparation to parity violation

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Liquids, Glasses, and Crystals

Mesoscopic two-point collective dynamics of glass-forming liquids

Zhiqiang Shen; Jan-Michael Y. Carrillo; Bobby G. Sumpter; Yangyang Wang

J. Chem. Phys. 159, 114501 (2023) https://doi.org/10.1063/5.0161866

Abstract

View articletitled, Mesoscopic two-point collective dynamics of glass-forming liquids

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Critical behavior in a chiral molecular model

Pablo M. Piaggi; Roberto Car; Frank H. Stillinger; Pablo G. Debenedetti

J. Chem. Phys. 159, 114502 (2023) https://doi.org/10.1063/5.0161732

Abstract

View articletitled, Critical behavior in a chiral molecular model

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CHORUS

Mass dipole contribution to the isotopic Soret effect in molecular mixtures

Oliver R. Gittus; Fernando Bresme

J. Chem. Phys. 159, 114503 (2023) https://doi.org/10.1063/5.0164253

Abstract

View articletitled, Mass dipole contribution to the isotopic Soret effect in molecular mixtures

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Front propagation in ultrastable glasses is dynamically heterogeneous

Cecilia Herrero; Mark D. Ediger; Ludovic Berthier

J. Chem. Phys. 159, 114504 (2023) https://doi.org/10.1063/5.0168506

Abstract

View articletitled, Front propagation in ultrastable glasses is dynamically heterogeneous

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CHORUS

Angle-dependent integral equation theory improves results of thermodynamics and structure of rose water model

Peter Ogrin; Tomaz Urbic

J. Chem. Phys. 159, 114505 (2023) https://doi.org/10.1063/5.0159438

Abstract

View articletitled, Angle-dependent integral equation theory improves results of thermodynamics and structure of rose water model

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Materials, Surfaces, and Interfaces

Optoelectronic bio-synaptic plasticity on neotype kesterite memristor with switching ratio >10⁴

Fengxia Yang; Wenbin Wei; Xiaofei Dong; Yun Zhao; Jiangtao Chen; Jianbiao Chen; Xuqiang Zhang; Yan Li

J. Chem. Phys. 159, 114701 (2023) https://doi.org/10.1063/5.0167187

Abstract

View articletitled, Optoelectronic bio-synaptic plasticity on neotype kesterite memristor with switching ratio &gt;10⁴

Supplementary Material

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Experimental and fluid flow simulation studies of laser-electrochemical hybrid manufacturing of micro–nano symbiotic superamphiphobic surfaces

In Special Collection: Adhesion and Friction

Yang Liu; Xinyu Liu; Zhaoyang Zhang; Jinzhong Lu; Yufeng Wang; Kun Xu; Hao Zhu; Bo Wang; Liqu Lin; Wei Xue

J. Chem. Phys. 159, 114702 (2023) https://doi.org/10.1063/5.0166375

Abstract

View articletitled, Experimental and fluid flow simulation studies of laser-electrochemical hybrid manufacturing of micro–nano symbiotic superamphiphobic surfaces

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Chirality detection of biological molecule through spin selectivity effect

In Special Collection: Chiral Induced Spin Selectivity

Yu Zhang; Guangcheng Wang; Fangyuan Liu; Zixuan Shang; Tianhao Li; Qianqian Yang; Tianrui Zhai; Xiaolei Wang

J. Chem. Phys. 159, 114703 (2023) https://doi.org/10.1063/5.0156513

Abstract

View articletitled, Chirality detection of biological molecule through spin selectivity effect

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Slicing of a soft solid

In Special Collection: Adhesion and Friction

Meng Li; Preetika Karnal; Yinan Lu; Chung-Yuen Hui; Anand Jagota

J. Chem. Phys. 159, 114704 (2023) https://doi.org/10.1063/5.0160570

Abstract

View articletitled, Slicing of a soft solid

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CHORUS

Tribotronic and electrochemical properties of platinum–nanofluid interfaces formed by aqueous suspensions of 5 and 40 nm TiO₂ nanoparticles

In Special Collection: Adhesion and Friction

C. M. Seed; B. Acharya; N. Nunn; A. I. Smirnov; J. Krim

J. Chem. Phys. 159, 114705 (2023) https://doi.org/10.1063/5.0155504

Abstract

View articletitled, Tribotronic and electrochemical properties of platinum–nanofluid interfaces formed by aqueous suspensions of 5 and 40 nm TiO₂ nanoparticles

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CHORUS

Enantiosensitive growth dynamics of chiral molecules on ferromagnetic substrates and the origin of the CISS effect

In Special Collection: Chiral Induced Spin Selectivity

M. J. Spilsbury; A. Feito; A. Delgado; M. J. Capitán; J. Álvarez; J. J. de Miguel

J. Chem. Phys. 159, 114706 (2023) https://doi.org/10.1063/5.0160011

Abstract

View articletitled, Enantiosensitive growth dynamics of chiral molecules on ferromagnetic substrates and the origin of the CISS effect

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Polymers and Soft Matter

Exploring conformations of comb-like polymers with varying grafting density in dilute solutions

Carlos A. Salinas-Soto; Yeojin Choe; Su-Mi Hur; Abelardo Ramírez-Hernández

J. Chem. Phys. 159, 114901 (2023) https://doi.org/10.1063/5.0160824

Abstract

View articletitled, Exploring conformations of comb-like polymers with varying grafting density in dilute solutions

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Dynamic transformation of bio-inspired single-chain nanoparticles at interfaces

Shayna L. Hilburg; Tianyi Jin; Alfredo Alexander-Katz

J. Chem. Phys. 159, 114902 (2023) https://doi.org/10.1063/5.0164475

Abstract

View articletitled, Dynamic transformation of bio-inspired single-chain nanoparticles at interfaces

Supplementary Material

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CHORUS

Electron spin polarization in supramolecular polymers with complex pathways

In Special Collection: Chiral Induced Spin Selectivity

Kyeong-Im Hong; Abhinandan Kumar; Ana M. Garcia; Subrata Majumder; Amparo Ruiz-Carretero

J. Chem. Phys. 159, 114903 (2023) https://doi.org/10.1063/5.0164825

Abstract

View articletitled, Electron spin polarization in supramolecular polymers with complex pathways

Supplementary Material

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Multi-particle collision dynamics for a coarse-grained model of soft colloids applied to ring polymers

Lisa Sappl; Christos N. Likos; Andreas Zöttl

J. Chem. Phys. 159, 114904 (2023) https://doi.org/10.1063/5.0165191

Abstract

View articletitled, Multi-particle collision dynamics for a coarse-grained model of soft colloids applied to ring polymers

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LETTERS TO THE EDITOR

Errata