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Journal Articles

Semiclassical electron and molecular dynamics simulation of laser-induced melting of silicon

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Atsushi Yamada
Journal: The Journal of Chemical Physics
J. Chem. Phys. 163, 014110 (2025)
https://doi.org/10.1063/5.0272818
Published: July 2025
View articletitled, Semiclassical electron and molecular dynamics simulation of laser-induced melting of silicon
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Journal Articles

Site-selective reactivity modulation with intact reaction dynamics in H2 dissociation on single-atom alloy Au1/Ag(111) surface: Six dimensional quantum insights

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Kaixin Meng, Haiming Huang, Tianhui Liu
Journal: The Journal of Chemical Physics
J. Chem. Phys. 163, 014304 (2025)
https://doi.org/10.1063/5.0278056
Published: July 2025
View articletitled, Site-selective reactivity modulation with intact reaction dynamics in H2 dissociation on single-atom alloy Au1/Ag(111) surface: Six dimensional quantum insights
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Journal Articles

Escape rate of a charge carrier from a semiconducting polymer chain

Open Access
Alessandro Troisi, Colm Burke
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 244706 (2025)
https://doi.org/10.1063/5.0273118
Published: June 2025
View articletitled, Escape rate of a charge carrier from a semiconducting polymer chain
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Journal Articles

A time averaged semiclassical approach to the computation of nonadiabatic vibronic absorption spectra

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Davide Moscato, Michele Gandolfi, Michele Ceotto
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 234108 (2025)
https://doi.org/10.1063/5.0276220
Published: June 2025
View articletitled, A time averaged semiclassical approach to the computation of nonadiabatic vibronic absorption spectra
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Journal Articles

A Gaussian kernel Monte Carlo resampling method to construct smooth free energy surface from discrete simulation data

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Xubin Li, Tianming Qu, Lianqing Zheng, Wei Yang
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 234101 (2025)
https://doi.org/10.1063/5.0273521
Published: June 2025
View articletitled, A Gaussian kernel Monte Carlo resampling method to construct smooth free energy surface from discrete simulation data
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Journal Articles

Impact of solvent polarity on the photoinduced dynamics of a push–pull molecular motor

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Davide Accomasso, Dominika Makoś
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 224305 (2025)
https://doi.org/10.1063/5.0269998
Published: June 2025
View articletitled, Impact of solvent polarity on the photoinduced dynamics of a push–pull molecular motor
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Journal Articles

Scalable quantum simulations of molecular systems via improved optimization of neural quantum states

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Guang-Ze Zhang, Jia-Cheng Huang, Lian-Wei Ye, Jun Li, Han-Shi Hu
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 224108 (2025)
https://doi.org/10.1063/5.0269200
Published: June 2025
View articletitled, Scalable quantum simulations of molecular systems via improved optimization of neural quantum states
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Journal Articles

Photolysis of methyl nitrate (CH3ONO2) through the prism of ab initio simulations of transient-absorption pump–probe spectra

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Juanjuan Zhang, Deping Hu, Jiawei Peng, Maxim F. Gelin, Zhenggang Lan
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 224302 (2025)
https://doi.org/10.1063/5.0256037
Published: June 2025
View articletitled, Photolysis of methyl nitrate (CH3ONO2) through the prism of ab initio simulations of transient-absorption pump–probe spectra
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Journal Articles

Nuclear magnetic resonance relaxation and diffusion properties of confined fluids in organic nanopores: A molecular dynamics study

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Jorge Ivan Amaro-Estrada, You Wang, Carlos Torres-Verdín
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 224701 (2025)
https://doi.org/10.1063/5.0268310
Published: June 2025
View articletitled, Nuclear magnetic resonance relaxation and diffusion properties of confined fluids in organic nanopores: A molecular dynamics study
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Journal Articles

Erratum: “Quantum corrections to the kinetic energy and the ab initio-based prediction of the thermodynamic properties and vapor–liquid equilibria of hydrogen” [J. Chem. Phys. 162, 124502 (2025)]

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Ulrich K. Deiters, Richard J. Sadus
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 219901 (2025)
https://doi.org/10.1063/5.0279502
Published: June 2025
View articletitled, Erratum: “Quantum corrections to the kinetic energy and the ab initio-based prediction of the thermodynamic properties and vapor–liquid equilibria of hydrogen” [J. Chem. Phys. 162, 124502 (2025)]
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Journal Articles

Gold(I)–N–heterocyclic carbene hydration process; ab initio, DFT, and QM/MM molecular dynamics study

Open Access
Milan Říha, Markéta Munzarová, Jaroslav V. Burda
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 214301 (2025)
https://doi.org/10.1063/5.0268731
Published: June 2025
View articletitled, Gold(I)–N–heterocyclic carbene hydration process; ab initio, DFT, and QM/MM molecular dynamics study
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Journal Articles

Role of quantum corrections to the kinetic energy and three-body interactions on the thermodynamic properties of neon

Open Access
Ulrich K. Deiters, Richard J. Sadus
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 204501 (2025)
https://doi.org/10.1063/5.0272013
Published: May 2025
View articletitled, Role of quantum corrections to the kinetic energy and three-body interactions on the thermodynamic properties of neon
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Journal Articles

The time-resolved photoelectron spectrum of trans-azobenzene and its relationship with the photoisomerization mechanism: A surface hopping simulation with determination of Dyson orbitals

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Davide Macis, Giovanni Granucci, Maurizio Persico
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 204101 (2025)
https://doi.org/10.1063/5.0266162
Published: May 2025
View articletitled, The time-resolved photoelectron spectrum of trans-azobenzene and its relationship with the photoisomerization mechanism: A surface hopping simulation with determination of Dyson orbitals
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Journal Articles

A compartmentalized model of multiphase chemical kinetics

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Alexander M. Prophet, Kevin R. Wilson
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 194714 (2025)
https://doi.org/10.1063/5.0266383
Published: May 2025
View articletitled, A compartmentalized model of multiphase chemical kinetics
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Journal Articles

Patterns in two-dimensional spectra can identify broken rovibrational selection rules

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Trinity G. Smith, Keeyoon Sung, Peter C. Chen
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 194202 (2025)
https://doi.org/10.1063/5.0267698
Published: May 2025
View articletitled, Patterns in two-dimensional spectra can identify broken rovibrational selection rules
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Journal Articles

The influence of surface coating on PFAS filter performance

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Luke Skala, James K. Johnson, Danielle Nachman, Nam Q. Le, K. Michael Salerno
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 194902 (2025)
https://doi.org/10.1063/5.0267483
Published: May 2025
View articletitled, The influence of surface coating on PFAS filter performance
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Journal Articles

Multiscale modeling of charge transfer in hole-transporting materials: Linking molecular morphology to charge mobility

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Sanyam, Anirban Mondal
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 184702 (2025)
https://doi.org/10.1063/5.0265890
Published: May 2025
View articletitled, Multiscale modeling of charge transfer in hole-transporting materials: Linking molecular morphology to charge mobility
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Journal Articles

Quadrupolar NMR relaxation as a local probe of collective dynamics in aqueous alkaline and alkaline-earth chloride solutions

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Matthieu Wolf, Iurii Chubak, Benjamin Rotenberg
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 174504 (2025)
https://doi.org/10.1063/5.0263974
Published: May 2025
View articletitled, Quadrupolar NMR relaxation as a local probe of collective dynamics in aqueous alkaline and alkaline-earth chloride solutions
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Journal Articles

Aneesur Rahman: Pioneer of molecular simulation

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Srikanth Sastry
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 170401 (2025)
https://doi.org/10.1063/5.0273655
Published: May 2025
View articletitled, Aneesur Rahman: Pioneer of molecular simulation
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Journal Articles

Molecular simulation of hybrid polymer nanocomposites with organic nanodimers and inorganic nanorods: From structure and dynamics to viscosity

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Adri Escañuela-Copado, Alberto Martín-Molina, Alessandro Patti
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 174906 (2025)
https://doi.org/10.1063/5.0255157
Published: May 2025
View articletitled, Molecular simulation of hybrid polymer nanocomposites with organic nanodimers and inorganic nanorods: From structure and dynamics to viscosity
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