Issues

PERSPECTIVES

The evolution of the Amber additive protein force field: History, current status, and future

Xianwei Wang; Danyang Xiong; Yueqing Zhang; Jihang Zhai; Yu-Cheng Gu; Xiao He

J. Chem. Phys. 162, 030901 (2025) https://doi.org/10.1063/5.0227517

Abstract

View articletitled, The evolution of the Amber additive protein force field: History, current status, and future

Open the PDF for in another window

COMMUNICATIONS

Corresponding-states framework for classical and quantum fluids—Beyond Feynman–Hibbs

In Special Collection: 2024 JCP Emerging Investigators Special Collection

Thijs van Westen; Gernot Bauer; Joachim Gross

J. Chem. Phys. 162, 031101 (2025) https://doi.org/10.1063/5.0243474

Abstract

View articletitled, Corresponding-states framework for classical and quantum fluids—Beyond Feynman–Hibbs

Open the PDF for in another window

SOFTWARE

pyVPT2: Interoperable software for anharmonic vibrational frequency calculations

In Special Collection: Modular and Interoperable Software for Chemical Physics

Philip M. Nelson; C. David Sherrill

J. Chem. Phys. 162, 032501 (2025) https://doi.org/10.1063/5.0251445

Abstract

View articletitled, <span class="small-caps">pyVPT2</span>: Interoperable software for anharmonic vibrational frequency calculations

Open the PDF for in another window

CHORUS

ARTICLES

Theoretical Methods and Algorithms

Molecular conductance calculations of single-molecule junctions using projection-based density functional embedding

Dávid P. Jelenfi; Attila Tajti; Péter G. Szalay

J. Chem. Phys. 162, 034101 (2025) https://doi.org/10.1063/5.0238014

Abstract

View articletitled, Molecular conductance calculations of single-molecule junctions using projection-based density functional embedding

Open the PDF for in another window

Selected configuration interaction for high accuracy and compact wave functions: Propane as a case study

Luca Craciunescu; Andrew W. Prentice; Martin J. Paterson

J. Chem. Phys. 162, 034102 (2025) https://doi.org/10.1063/5.0233542

Abstract

View articletitled, Selected configuration interaction for high accuracy and compact wave functions: Propane as a case study

Open the PDF for in another window

Flexible framework of computing binding free energy using the energy representation theory of solution

Kazuya Okita; Yusei Maruyama; Kento Kasahara; Nobuyuki Matubayasi

J. Chem. Phys. 162, 034103 (2025) https://doi.org/10.1063/5.0242641

Abstract

View articletitled, Flexible framework of computing binding free energy using the energy representation theory of solution

Open the PDF for in another window

CHORUS

Multiconfigurational short-range on-top pair-density functional theory

Frederik Kamper Jørgensen; Erik Rosendahl Kjellgren; Hans Jørgen Aagaard Jensen; Erik Donovan Hedegård

J. Chem. Phys. 162, 034104 (2025) https://doi.org/10.1063/5.0234346

Abstract

View articletitled, Multiconfigurational short-range on-top pair-density functional theory

Open the PDF for in another window

Ab initio calculations of electric field gradients in H-bond rich molecular crystals with nearly experimental accuracy

Alan Gregorovič

J. Chem. Phys. 162, 034105 (2025) https://doi.org/10.1063/5.0237730

Abstract

View articletitled, <em>Ab initio</em> calculations of electric field gradients in H-bond rich molecular crystals with nearly experimental accuracy

Open the PDF for in another window

WeTICA: A directed search weighted ensemble based enhanced sampling method to estimate rare event kinetics in a reduced dimensional space

In Special Collection: Molecular Dynamics, Methods and Applications 60 Years after Rahman

Sudipta Mitra; Ranjit Biswas; Suman Chakrabarty

J. Chem. Phys. 162, 034106 (2025) https://doi.org/10.1063/5.0239713

Abstract

View articletitled, WeTICA: A directed search weighted ensemble based enhanced sampling method to estimate rare event kinetics in a reduced dimensional space

Open the PDF for in another window

Non-adiabatic quantum electrodynamic effects on electron–nucleus–photon systems: Single photonic mode vs infinite photonic modes

In Special Collection: 2024 JCP Emerging Investigators Special Collection

Chih-En Shen; Hung-Sheng Tsai; Liang-Yan Hsu

J. Chem. Phys. 162, 034107 (2025) https://doi.org/10.1063/5.0238657

Abstract

View articletitled, Non-adiabatic quantum electrodynamic effects on electron–nucleus–photon systems: Single photonic mode vs infinite photonic modes

Open the PDF for in another window

Exploring the equilibrium and non-equilibrium properties of a cooperative trinuclear spin-crossover chain: The role of elastic frustration

Mamadou Ndiaye; Kamel Boukheddaden

J. Chem. Phys. 162, 034108 (2025) https://doi.org/10.1063/5.0251758

Abstract

View articletitled, Exploring the equilibrium and non-equilibrium properties of a cooperative trinuclear spin-crossover chain: The role of elastic frustration

Open the PDF for in another window

Self-consistent electron density with shell structure using neural network-based Pauli potential

Aparna Gangwar; Satya S. Bulusu; Amit Kumar Das; Arup Banerjee

J. Chem. Phys. 162, 034109 (2025) https://doi.org/10.1063/5.0239416

Abstract

View articletitled, Self-consistent electron density with shell structure using neural network-based Pauli potential

Open the PDF for in another window

Cavity correlations and the onset of charge ordering at charged interfaces: A modified Poisson–Fermi approach

Otávio David Braga; Thiago Colla

J. Chem. Phys. 162, 034110 (2025) https://doi.org/10.1063/5.0240131

Abstract

View articletitled, Cavity correlations and the onset of charge ordering at charged interfaces: A modified Poisson–Fermi approach

Open the PDF for in another window

Uncovering dissipation from coarse observables: A case study of a random walk with unobserved internal states

Oleg A. Igoshin; Anatoly B. Kolomeisky; Dmitrii E. Makarov

J. Chem. Phys. 162, 034111 (2025) https://doi.org/10.1063/5.0247331

Abstract

View articletitled, Uncovering dissipation from coarse observables: A case study of a random walk with unobserved internal states

Open the PDF for in another window

Enhancing the accuracy of XPS calculations: Exploring hybrid basis set schemes for CVS-EOMIP-CCSD calculations

Alexis A. A. Delgado; Devin A. Matthews

J. Chem. Phys. 162, 034112 (2025) https://doi.org/10.1063/5.0247000

Abstract

View articletitled, Enhancing the accuracy of XPS calculations: Exploring hybrid basis set schemes for CVS-EOMIP-CCSD calculations

Open the PDF for in another window

CHORUS

Collision integrals within the Chapman–Enskog theory for a generalized Lennard-Jones potential

Joseph R. Perko; Sotiris S. Xantheas

J. Chem. Phys. 162, 034113 (2025) https://doi.org/10.1063/5.0244532

Abstract

View articletitled, Collision integrals within the Chapman–Enskog theory for a generalized Lennard-Jones potential

Open the PDF for in another window

Enhanced sampling of robust molecular datasets with uncertainty-based collective variables

In Special Collection: Machine Learning for Biomolecular Modeling

Aik Rui Tan; Johannes C. B. Dietschreit; Rafael Gómez-Bombarelli

J. Chem. Phys. 162, 034114 (2025) https://doi.org/10.1063/5.0246178

Abstract

View articletitled, Enhanced sampling of robust molecular datasets with uncertainty-based collective variables

Open the PDF for in another window

Mpemba effect in the relaxation of an active Brownian particle in a trap without metastable states

Apurba Biswas; R. Rajesh

J. Chem. Phys. 162, 034115 (2025) https://doi.org/10.1063/5.0246857

Abstract

View articletitled, Mpemba effect in the relaxation of an active Brownian particle in a trap without metastable states

Open the PDF for in another window

Kohn–Sham inversion for open-shell systems

Jannis Erhard; Egor Trushin; Andreas Görling

J. Chem. Phys. 162, 034116 (2025) https://doi.org/10.1063/5.0239422

Abstract

View articletitled, Kohn–Sham inversion for open-shell systems

Open the PDF for in another window

Ab initio study on the dynamics and spectroscopy of collective rovibrational polaritons

Tamás Szidarovszky

J. Chem. Phys. 162, 034117 (2025) https://doi.org/10.1063/5.0244977

Abstract

View articletitled, <em>Ab initio</em> study on the dynamics and spectroscopy of collective rovibrational polaritons

Open the PDF for in another window

The divide expand consolidate scheme for unrestricted second order Møller–Plesset perturbation theory ground state energies

Magnus Bukhave Johansen; Andreas Erbs Hillers-Bendtsen; Hector H. Corzo; Ashleigh Barnes; Kurt V. Mikkelsen; Dmytro Bykov

J. Chem. Phys. 162, 034119 (2025) https://doi.org/10.1063/5.0228963

Abstract

View articletitled, The divide expand consolidate scheme for unrestricted second order Møller–Plesset perturbation theory ground state energies

Open the PDF for in another window

Highly accurate real-space electron densities with neural networks

Lixue Cheng; P. Bernát Szabó; Zeno Schätzle; Derk P. Kooi; Jonas Köhler; Klaas J. H. Giesbertz; Frank Noé; Jan Hermann; Paola Gori-Giorgi; Adam Foster

J. Chem. Phys. 162, 034120 (2025) https://doi.org/10.1063/5.0236919

Abstract

View articletitled, Highly accurate real-space electron densities with neural networks

Open the PDF for in another window

Advanced Experimental Techniques

Polarization resolved second harmonic scattering of neat water in the right angle and forward scattering geometries

In Special Collection: Festschrift in honor of Yuen-Ron Shen

Fabien Rondepierre; Estelle Salmon; Christian Jonin; Julien Duboisset; Pierre-Francois Brevet

J. Chem. Phys. 162, 034201 (2025) https://doi.org/10.1063/5.0243331

Abstract

View articletitled, Polarization resolved second harmonic scattering of neat water in the right angle and forward scattering geometries

Open the PDF for in another window

Atoms, Molecules, and Clusters

H₂O trimer: Rigorous 12D quantum calculations of intermolecular vibrational states, tunneling splittings, and low-frequency spectrum

Irén Simkó; Peter M. Felker; Zlatko Bačić

J. Chem. Phys. 162, 034301 (2025) https://doi.org/10.1063/5.0250018

Abstract

View articletitled, H₂O trimer: Rigorous 12D quantum calculations of intermolecular vibrational states, tunneling splittings, and low-frequency spectrum

Open the PDF for in another window

Absolute line strength measurements of HO₂ radical in the OO-stretching fundamental band between 1088 and 1124 cm⁻¹ using time-resolved dual-comb spectroscopy

Che-Wei Chang; I-Yun Chen; Pei-Ling Luo

J. Chem. Phys. 162, 034302 (2025) https://doi.org/10.1063/5.0244391

Abstract

View articletitled, Absolute line strength measurements of HO₂ radical in the OO-stretching fundamental band between 1088 and 1124 cm⁻¹ using time-resolved dual-comb spectroscopy

Open the PDF for in another window

Higher-order effects and validity of the point-dipole approximation for conjugated extended molecular emitters near plasmonic nanostructures

Mhamad Hantro; Bjorn Maes; Gilles Rosolen; Colin Van Dyck

J. Chem. Phys. 162, 034303 (2025) https://doi.org/10.1063/5.0242123

Abstract

View articletitled, Higher-order effects and validity of the point-dipole approximation for conjugated extended molecular emitters near plasmonic nanostructures

Open the PDF for in another window

The low-lying electronic states of 4H-pyran-4-thione; a photoionization and vacuum ultraviolet absorption study, with interpretation by configuration interaction and density functional calculations for the ionic and singlet states

Michael H. Palmer; Antti Kivimäki; Søren Vrønning Hoffmann; Nykola C. Jones; Marcello Coreno; Monica de Simone; Cesare Grazioli; R. Alan Aitken; Iain L. J. Patterson; Loëlia Perrault

J. Chem. Phys. 162, 034304 (2025) https://doi.org/10.1063/5.0243859

Abstract

View articletitled, The low-lying electronic states of 4H-pyran-4-thione; a photoionization and vacuum ultraviolet absorption study, with interpretation by configuration interaction and density functional calculations for the ionic and singlet states

Open the PDF for in another window

Liquids, Glasses, and Crystals

Computationally efficient machine-learned model for GST phase change materials via direct and indirect learning

Owen R. Dunton; Tom Arbaugh; Francis W. Starr

J. Chem. Phys. 162, 034501 (2025) https://doi.org/10.1063/5.0246999

Abstract

View articletitled, Computationally efficient machine-learned model for GST phase change materials via direct and indirect learning

Open the PDF for in another window

2D Raman-THz spectroscopy of imidazolium-based ionic liquids

In Special Collection: David Jonas Festschrift

Saurabh Shukla; Andrey Shalit; Peter Hamm

J. Chem. Phys. 162, 034502 (2025) https://doi.org/10.1063/5.0246152

Abstract

View articletitled, 2D Raman-THz spectroscopy of imidazolium-based ionic liquids

Open the PDF for in another window

The orientational structure of a model patchy particle fluid: Simulations, integral equations, density functional theory, and machine learning

Alessandro Simon; Luc Belloni; Daniel Borgis; Martin Oettel

J. Chem. Phys. 162, 034503 (2025) https://doi.org/10.1063/5.0248694

Abstract

View articletitled, The orientational structure of a model patchy particle fluid: Simulations, integral equations, density functional theory, and machine learning

Open the PDF for in another window

Materials, Surfaces, and Interfaces

Nanoscale water behavior and its impact on adsorption: A case study with CNTs and diclofenac

In Special Collection: Molecular Dynamics, Methods and Applications 60 Years after Rahman

Patrick R. B. Côrtes; Nicolás A. Loubet; Luana S. Moreira; Cintia A. Menéndez; Gustavo A. Appignanesi; Mateus H. Köhler; José Rafael Bordin

J. Chem. Phys. 162, 034701 (2025) https://doi.org/10.1063/5.0246155

Abstract

View articletitled, Nanoscale water behavior and its impact on adsorption: A case study with CNTs and diclofenac

Open the PDF for in another window

Tailoring selenization dynamics: How heating rate manipulates nucleation and growth boosts efficiency in kesterite solar cells

Xuetao Zhu; Rutao Meng; Shuai Shao; Liangliang Feng; Liuyang Shang; Hui Liu; Yushan Wang; Hongling Guo; Yi Zhang

J. Chem. Phys. 162, 034702 (2025) https://doi.org/10.1063/5.0246085

Abstract

View articletitled, Tailoring selenization dynamics: How heating rate manipulates nucleation and growth boosts efficiency in kesterite solar cells

Open the PDF for in another window

Plasma decomposition of ferrocene

Pentti Niiranen; Felicia Andersson; Daniel Lundin; Lars Ojamäe; Henrik Pedersen

J. Chem. Phys. 162, 034703 (2025) https://doi.org/10.1063/5.0243144

Abstract

View articletitled, Plasma decomposition of ferrocene

Open the PDF for in another window

Polymers and Soft Matter

Inference of Onsager coefficient from microscopic simulations by machine learning

Kaihua Zhang; Shuanhu Qi; Yongzhi Ren; Jiajia Zhou; Ying Jiang

J. Chem. Phys. 162, 034901 (2025) https://doi.org/10.1063/5.0249439

Abstract

View articletitled, Inference of Onsager coefficient from microscopic simulations by machine learning

Open the PDF for in another window

Effective repulsive interaction between Janus polymer-grafted nanoparticles adhering to lipid vesicles

Jordan F. Darling; Abash Sharma; Yu Zhu; Eric J. Spangler; Mohamed Laradji

J. Chem. Phys. 162, 034902 (2025) https://doi.org/10.1063/5.0249522

Abstract

View articletitled, Effective repulsive interaction between Janus polymer-grafted nanoparticles adhering to lipid vesicles

Open the PDF for in another window

CHORUS

Universality in diffusion-controlled nucleation and growth

Alexei V. Tkachenko

J. Chem. Phys. 162, 034903 (2025) https://doi.org/10.1063/5.0241976

Abstract

View articletitled, Universality in diffusion-controlled nucleation and growth

Open the PDF for in another window

Biological Molecules and Networks

Motif-driven dynamics and intermediates during unfolding of multi-domain BphC enzyme

Jianfeng He; Jing Li

J. Chem. Phys. 162, 035101 (2025) https://doi.org/10.1063/5.0241437

Abstract

View articletitled, Motif-driven dynamics and intermediates during unfolding of multi-domain BphC enzyme

Open the PDF for in another window

LETTERS TO THE EDITOR

Comments

Comment on “Surface nuclear spin relaxation of ¹⁹⁹Hg,” [J. Chem. Phys. 120, 1511 (2004)]

S. K. Lamoreaux

J. Chem. Phys. 162, 037101 (2025) https://doi.org/10.1063/5.0231714

Extract

View articletitled, Comment on “Surface nuclear spin relaxation of ¹⁹⁹Hg,” [J. Chem. Phys. 120, 1511 (2004)]

Open the PDF for in another window