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Volume 159, Issue 22

14 December 2023

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Cover Image

ISSN 0021-9606

EISSN 1089-7690

In this Issue

PERSPECTIVES
COMMUNICATIONS
TUTORIALS
ARTICLES

PERSPECTIVES

Toward understanding the mechanism of water dynamical onset on the material interfaces

Tan Jin; Qiang Zhang; Wei Zhuang

J. Chem. Phys. 159, 220901 (2023) https://doi.org/10.1063/5.0176362

Abstract

View articletitled, Toward understanding the mechanism of water dynamical onset on the material interfaces

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COMMUNICATIONS

Remote regulation on the hydration sites of adenine molecules via derivatization

In Special Collection: Water: Molecular Origins of its Anomalies

Yuanqi Ding; Chi Zhang; Lei Xie; Wei Xu

J. Chem. Phys. 159, 221101 (2023) https://doi.org/10.1063/5.0182990

Abstract

View articletitled, Remote regulation on the hydration sites of adenine molecules via derivatization

Supplementary Material

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TUTORIALS

How to extract kinetic information from Tafel analysis in electrocatalysis

Weixing Wu; Qian Lu; Guangchao Li; Ying Wang

J. Chem. Phys. 159, 221501 (2023) https://doi.org/10.1063/5.0175156

Abstract

View articletitled, How to extract kinetic information from Tafel analysis in electrocatalysis

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ARTICLES

Theoretical Methods and Algorithms

Efficient Hartree–Fock exchange algorithm with Coulomb range separation and long-range density fitting

Qiming Sun

J. Chem. Phys. 159, 224101 (2023) https://doi.org/10.1063/5.0178266

Abstract

View articletitled, Efficient Hartree–Fock exchange algorithm with Coulomb range separation and long-range density fitting

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Exact solution of a three-stage model of stochastic gene expression including cell-cycle dynamics

In Special Collection: 2023 JCP Emerging Investigators Special Collection

Yiling Wang; Zhenhua Yu; Ramon Grima; Zhixing Cao

J. Chem. Phys. 159, 224102 (2023) https://doi.org/10.1063/5.0173742

Abstract

View articletitled, Exact solution of a three-stage model of stochastic gene expression including cell-cycle dynamics

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Dispersion-corrected r²SCAN based double-hybrid functionals

In Special Collection: John Perdew Festschrift

Lukas Wittmann; Hagen Neugebauer; Stefan Grimme; Markus Bursch

J. Chem. Phys. 159, 224103 (2023) https://doi.org/10.1063/5.0174988

Abstract

View articletitled, Dispersion-corrected r2SCAN based double-hybrid functionals

Supplementary Material

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Molecular photothermal effects, diffusion, and sample flow in time-resolved spectroscopy and microscopy

Minhaeng Cho

J. Chem. Phys. 159, 224104 (2023) https://doi.org/10.1063/5.0181086

Abstract

View articletitled, Molecular photothermal effects, diffusion, and sample flow in time-resolved spectroscopy and microscopy

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Can a coarse-grained water model capture the key physical features of the hydrophobic effect?

Kuntal Ghosh; Timothy D. Loose; Gregory A. Voth

J. Chem. Phys. 159, 224105 (2023) https://doi.org/10.1063/5.0176716

Abstract

View articletitled, Can a coarse-grained water model capture the key physical features of the hydrophobic effect?

Supplementary Material

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Electronic spectroscopy of gemcitabine and derivatives for possible dual-action photodynamic therapy applications

Abdelazim M. A. Abdelgawwad; Daniel Roca-Sanjuán; Antonio Francés-Monerris

J. Chem. Phys. 159, 224106 (2023) https://doi.org/10.1063/5.0170949

Abstract

View articletitled, Electronic spectroscopy of gemcitabine and derivatives for possible dual-action photodynamic therapy applications

Supplementary Material

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Atoms, Molecules, and Clusters

Studies of nonadiabatic dynamics in the singlet fission processes of pentacene dimer via tensor network method

Jiawei Peng; Deping Hu; Hong Liu; Qiang Shi; Peng Bao; Zhenggang Lan

J. Chem. Phys. 159, 224301 (2023) https://doi.org/10.1063/5.0174416

Abstract

View articletitled, Studies of nonadiabatic dynamics in the singlet fission processes of pentacene dimer via tensor network method

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Diffusion quantum Monte Carlo study on magnesium clusters as large as nanoparticles

Zhiru Huang; Zhifan Wang; Xiaojun Zhou; Fan Wang

J. Chem. Phys. 159, 224302 (2023) https://doi.org/10.1063/5.0176335

Abstract

View articletitled, Diffusion quantum Monte Carlo study on magnesium clusters as large as nanoparticles

Supplementary Material

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A global ²A″ state potential energy surface for the Al (²P) + O₂ (⁠ ${}^{3}Σ_{g}^{-}$ ⁠) → AlO (²Σ⁺) + O (³P) reaction based on the doubly hybrid functional XYG3

Jun Chen; Fengyan Wang; Xin Xu

J. Chem. Phys. 159, 224303 (2023) https://doi.org/10.1063/5.0176798

Abstract

View articletitled, A global 2A″ state potential energy surface for the Al (2P) + O2 (⁠<math xmlns="http://www.w3.org/1998/Math/MathML"><mmultiscripts xmlns=""><mrow><mi mathvariant="normal">Σ</mi></mrow><mrow><mi>g</mi></mrow><mrow><mo>−</mo></mrow><mprescripts></mprescripts><none></none><mrow><mn>3</mn></mrow></mmultiscripts></math>⁠) → AlO (2Σ+) + O (3P) reaction based on the doubly hybrid functional XYG3

Supplementary Material

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Liquids, Glasses, and Crystals

Further extension of the Madrid-2019 force field: Parametrization of nitrate (N $O_{3}^{-}$ ⁠) and ammonium (N $H_{4}^{+}$ ⁠) ions

Víctor M. Trejos; Marcos de Lucas; Carlos Vega; Samuel Blazquez; Francisco Gámez

J. Chem. Phys. 159, 224501 (2023) https://doi.org/10.1063/5.0177363

Abstract

View articletitled, Further extension of the Madrid-2019 force field: Parametrization of nitrate (N<math xmlns="http://www.w3.org/1998/Math/MathML"><msubsup xmlns=""><mrow><mtext>O</mtext></mrow><mrow><mn>3</mn></mrow><mrow><mo>−</mo></mrow></msubsup></math>⁠) and ammonium (N<math xmlns="http://www.w3.org/1998/Math/MathML"><msubsup xmlns=""><mrow><mtext>H</mtext></mrow><mrow><mn>4</mn></mrow><mrow><mo>+</mo></mrow></msubsup></math>⁠) ions

Supplementary Material

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²H and ¹³C nuclear spin relaxation unravels dynamic heterogeneities in deep eutectic solvents of ethylene glycol, glycerol, or urea with choline chloride

Yannik Hinz; Roland Böhmer

J. Chem. Phys. 159, 224502 (2023) https://doi.org/10.1063/5.0177377

Abstract

View articletitled, 2H and 13C nuclear spin relaxation unravels dynamic heterogeneities in deep eutectic solvents of ethylene glycol, glycerol, or urea with choline chloride

Supplementary Material

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Materials, Surfaces, and Interfaces

Strong dual-channel nonreciprocal radiation with guided mode resonances

Jun Wu; Ye Ming Qing

J. Chem. Phys. 159, 224701 (2023) https://doi.org/10.1063/5.0176972

Abstract

View articletitled, Strong dual-channel nonreciprocal radiation with guided mode resonances

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Probing chiral discrimination in biological systems using atomic force microscopy: The role of van der Waals and exchange interactions

In Special Collection: Chiral Induced Spin Selectivity

Yael Kapon; Qirong Zhu; Shira Yochelis; Ron Naaman; Rafael Gutierrez; Giannaurelio Cuniberti; Yossi Paltiel; Vladimiro Mujica

J. Chem. Phys. 159, 224702 (2023) https://doi.org/10.1063/5.0171742

Abstract

View articletitled, Probing chiral discrimination in biological systems using atomic force microscopy: The role of van der Waals and exchange interactions

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Influence of doping and solvent interactions on the electronic and capacitive properties of metal-supported graphene: A combined DFT and AIMD study

Mohamed K. Elshazly; Ahmed Huzayyin; Francis Dawson

J. Chem. Phys. 159, 224704 (2023) https://doi.org/10.1063/5.0177808

Abstract

View articletitled, Influence of doping and solvent interactions on the electronic and capacitive properties of metal-supported graphene: A combined DFT and AIMD study

Supplementary Material

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Spatially modulated interface states in a two-dimensional potential: Single-layer RbI on Ag(111)

Benjamin W. McDowell; Jon M. Mills; Motoaki Honda; George V. Nazin

J. Chem. Phys. 159, 224705 (2023) https://doi.org/10.1063/5.0177126

Abstract

View articletitled, Spatially modulated interface states in a two-dimensional potential: Single-layer RbI on Ag(111)

Supplementary Material

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Chemical Physics Software

TurboGenius: Python suite for high-throughput calculations of ab initio quantum Monte Carlo methods

Kousuke Nakano; Oto Kohulák; Abhishek Raghav; Michele Casula; Sandro Sorella

J. Chem. Phys. 159, 224801 (2023) https://doi.org/10.1063/5.0179003

Abstract

View articletitled, TurboGenius: Python suite for high-throughput calculations of ab initio quantum Monte Carlo methods

Supplementary Material

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Polymers and Soft Matter

Exploring mechanical properties and failure mechanisms of aramid and PBO crystals through molecular dynamics simulations

Hong-Li Yang; Ming Zhou; Bing Li; Han-Wen Pei; Yu-Wei Sun; Zhong-Yuan Lu; Zhao-Yan Sun

J. Chem. Phys. 159, 224901 (2023) https://doi.org/10.1063/5.0175010

Abstract

View articletitled, Exploring mechanical properties and failure mechanisms of aramid and PBO crystals through molecular dynamics simulations

Supplementary Material

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Shear banding in monodisperse polymer melt

Fan Peng; Renkuan Cao; Cui Nie; Tingyu Xu; Liangbin Li

J. Chem. Phys. 159, 224902 (2023) https://doi.org/10.1063/5.0178170

Abstract

View articletitled, Shear banding in monodisperse polymer melt

Supplementary Material

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Biological Molecules and Networks

Toward determining amyloid fibril structures using experimental constraints from Raman spectroscopy

Madeline Harper; Uma Nudurupati; Riley J. Workman; Taras I. Lakoba; Nicholas Perez; Delaney Nelson; Yangguang Ou; David Punihaole

J. Chem. Phys. 159, 225101 (2023) https://doi.org/10.1063/5.0177437

Abstract

View articletitled, Toward determining amyloid fibril structures using experimental constraints from Raman spectroscopy

Supplementary Material

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Entropy is a good approximation to the electronic (static) correlation energy

Freezing point depression of salt aqueous solutions using the Madrid-2019 model

Perspective on integrating machine learning into computational chemistry and materials science

PERSPECTIVES

Toward understanding the mechanism of water dynamical onset on the material interfaces

COMMUNICATIONS

Remote regulation on the hydration sites of adenine molecules via derivatization

TUTORIALS

How to extract kinetic information from Tafel analysis in electrocatalysis

ARTICLES

Theoretical Methods and Algorithms

Efficient Hartree–Fock exchange algorithm with Coulomb range separation and long-range density fitting

Exact solution of a three-stage model of stochastic gene expression including cell-cycle dynamics

Dispersion-corrected r²SCAN based double-hybrid functionals

Molecular photothermal effects, diffusion, and sample flow in time-resolved spectroscopy and microscopy

Can a coarse-grained water model capture the key physical features of the hydrophobic effect?

Electronic spectroscopy of gemcitabine and derivatives for possible dual-action photodynamic therapy applications

Atoms, Molecules, and Clusters

Studies of nonadiabatic dynamics in the singlet fission processes of pentacene dimer via tensor network method

Diffusion quantum Monte Carlo study on magnesium clusters as large as nanoparticles

A global ²A″ state potential energy surface for the Al (²P) + O₂ (⁠ ${}^{3}Σ_{g}^{-}$ ⁠) → AlO (²Σ⁺) + O (³P) reaction based on the doubly hybrid functional XYG3

Liquids, Glasses, and Crystals

Further extension of the Madrid-2019 force field: Parametrization of nitrate (N $O_{3}^{-}$ ⁠) and ammonium (N $H_{4}^{+}$ ⁠) ions

²H and ¹³C nuclear spin relaxation unravels dynamic heterogeneities in deep eutectic solvents of ethylene glycol, glycerol, or urea with choline chloride

Materials, Surfaces, and Interfaces

Strong dual-channel nonreciprocal radiation with guided mode resonances

Probing chiral discrimination in biological systems using atomic force microscopy: The role of van der Waals and exchange interactions

Influence of doping and solvent interactions on the electronic and capacitive properties of metal-supported graphene: A combined DFT and AIMD study

Spatially modulated interface states in a two-dimensional potential: Single-layer RbI on Ag(111)

Chemical Physics Software

TurboGenius: Python suite for high-throughput calculations of ab initio quantum Monte Carlo methods

Polymers and Soft Matter

Exploring mechanical properties and failure mechanisms of aramid and PBO crystals through molecular dynamics simulations

Shear banding in monodisperse polymer melt

Biological Molecules and Networks

Toward determining amyloid fibril structures using experimental constraints from Raman spectroscopy

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Issues

Cover Image

PERSPECTIVES

COMMUNICATIONS

TUTORIALS

ARTICLES

Theoretical Methods and Algorithms

Atoms, Molecules, and Clusters

Liquids, Glasses, and Crystals

Materials, Surfaces, and Interfaces

Chemical Physics Software

Polymers and Soft Matter

Biological Molecules and Networks

RSS

Resources

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pubs.aip.org

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