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Semiclassical electron and molecular dynamics simulation of laser-induced melting of silicon
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Journal:
The Journal of Chemical Physics
J. Chem. Phys. 163, 014110 (2025)
Published: July 2025
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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:
The Journal of Chemical Physics
J. Chem. Phys. 163, 014304 (2025)
Published: July 2025
Journal Articles
Journal Articles
A time averaged semiclassical approach to the computation of nonadiabatic vibronic absorption spectra
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The Journal of Chemical Physics
J. Chem. Phys. 162, 234108 (2025)
Published: June 2025
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A Gaussian kernel Monte Carlo resampling method to construct smooth free energy surface from discrete simulation data
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The Journal of Chemical Physics
J. Chem. Phys. 162, 234101 (2025)
Published: June 2025
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Impact of solvent polarity on the photoinduced dynamics of a push–pull molecular motor
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The Journal of Chemical Physics
J. Chem. Phys. 162, 224305 (2025)
Published: June 2025
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Scalable quantum simulations of molecular systems via improved optimization of neural quantum states
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The Journal of Chemical Physics
J. Chem. Phys. 162, 224108 (2025)
Published: June 2025
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Photolysis of methyl nitrate (CH3ONO2) through the prism of ab initio simulations of transient-absorption pump–probe spectra
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The Journal of Chemical Physics
J. Chem. Phys. 162, 224302 (2025)
Published: June 2025
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Nuclear magnetic resonance relaxation and diffusion properties of confined fluids in organic nanopores: A molecular dynamics study
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The Journal of Chemical Physics
J. Chem. Phys. 162, 224701 (2025)
Published: June 2025
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Gold(I)–N–heterocyclic carbene hydration process; ab initio, DFT, and QM/MM molecular dynamics study
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Journal:
The Journal of Chemical Physics
J. Chem. Phys. 162, 214301 (2025)
Published: June 2025
Journal Articles
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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The Journal of Chemical Physics
J. Chem. Phys. 162, 204101 (2025)
Published: May 2025
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A compartmentalized model of multiphase chemical kinetics
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The Journal of Chemical Physics
J. Chem. Phys. 162, 194714 (2025)
Published: May 2025
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Patterns in two-dimensional spectra can identify broken rovibrational selection rules
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The Journal of Chemical Physics
J. Chem. Phys. 162, 194202 (2025)
Published: May 2025
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The influence of surface coating on PFAS filter performance
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The Journal of Chemical Physics
J. Chem. Phys. 162, 194902 (2025)
Published: May 2025
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Multiscale modeling of charge transfer in hole-transporting materials: Linking molecular morphology to charge mobility
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The Journal of Chemical Physics
J. Chem. Phys. 162, 184702 (2025)
Published: May 2025
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Quadrupolar NMR relaxation as a local probe of collective dynamics in aqueous alkaline and alkaline-earth chloride solutions
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The Journal of Chemical Physics
J. Chem. Phys. 162, 174504 (2025)
Published: May 2025
Journal Articles
Journal Articles
Molecular simulation of hybrid polymer nanocomposites with organic nanodimers and inorganic nanorods: From structure and dynamics to viscosity
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Journal:
The Journal of Chemical Physics
J. Chem. Phys. 162, 174906 (2025)
Published: May 2025
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