Hujun Shen

Guizhou Provincial Key Laboratory Of Critical Materials And Devices For Solid State Batteries, Guizhou Provincial Key Laboratory Of Computational Nano Material Science
550018, China

Last Updated: 09/26/2026

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Found 30 publications

Revealing the Heterogeneity of Free OH Groups at the Air-Water Interface via Neural Network-Based Simulation.

Revealing the Heterogeneity of Free OH Groups at the Air-Water Interface via Neural Network-Based Simulation.

Journal: The journal of physical chemistry. B

Published: May 28, 2026

Mechanisms of free O-H relaxation at the air-water interface revealed by machine learning-accelerated molecular dynamics simulation.

Mechanisms of free O-H relaxation at the air-water interface revealed by machine learning-accelerated molecular dynamics simulation.

Journal: The Journal of chemical physics

Published: December 08, 2025

Neural Network-Assisted Analysis of Free O-H Orientational Distribution at the Air-Water Interface: Gaussian or Exponential?

Neural Network-Assisted Analysis of Free O-H Orientational Distribution at the Air-Water Interface: Gaussian or Exponential?

Journal: The journal of physical chemistry. B

Published: August 09, 2025

Binding of SARS-CoV-2 fusion peptides to hybrid phospholipid bilayers: exploring the influence of ether-linked phospholipids.

Binding of SARS-CoV-2 fusion peptides to hybrid phospholipid bilayers: exploring the influence of ether-linked phospholipids.

Journal: Physical chemistry chemical physics : PCCP

Published: July 29, 2025

Neural Network-Based Molecular Dynamics Simulation of Water Assisted by Active Learning.

Neural Network-Based Molecular Dynamics Simulation of Water Assisted by Active Learning.

Journal: The journal of physical chemistry. B

Published: April 03, 2025

Revisiting the in-plane and in-channel diffusion of lithium ions in a solid-state electrolyte at room temperature through neural network-assisted molecular dynamics simulations.

Revisiting the in-plane and in-channel diffusion of lithium ions in a solid-state electrolyte at room temperature through neural network-assisted molecular dynamics simulations.

Journal: Physical chemistry chemical physics : PCCP

Published: January 22, 2025

The critical role of aromatic residues in the binding of the SARS-CoV-2 fusion peptide to phospholipid bilayer membranes.

The critical role of aromatic residues in the binding of the SARS-CoV-2 fusion peptide to phospholipid bilayer membranes.

Journal: Physical chemistry chemical physics : PCCP

Published: October 10, 2024

Modeling Vibrational Sum Frequency Generation Spectra of Interfacial Water on a Gold Surface: The Role of the Fermi Resonance.

Modeling Vibrational Sum Frequency Generation Spectra of Interfacial Water on a Gold Surface: The Role of the Fermi Resonance.

Journal: The journal of physical chemistry. B

Published: June 26, 2024

The Configuration Identification of Guanine Molecules Adsorbed on the Si(100) Surface by Using XPS Shake-up Satellites and NEXAFS.

The Configuration Identification of Guanine Molecules Adsorbed on the Si(100) Surface by Using XPS Shake-up Satellites and NEXAFS.

Journal: Chemphyschem : a European journal of chemical physics and physical chemistry

Published: April 15, 2024

Simulating the isotropic Raman spectra of O-H stretching mode in liquid H2O based on a machine learning potential: the influence of vibrational couplings.

Simulating the isotropic Raman spectra of O-H stretching mode in liquid H2O based on a machine learning potential: the influence of vibrational couplings.

Journal: Physical chemistry chemical physics : PCCP

Published: October 11, 2023

Binding of synthetic nanobodies to the SARS-CoV-2 receptor-binding domain: the importance of salt bridges.

Binding of synthetic nanobodies to the SARS-CoV-2 receptor-binding domain: the importance of salt bridges.

Journal: Physical chemistry chemical physics : PCCP

Published: September 01, 2023

An intramolecular-locked strategy for designing nonlinear optical materials with remarkable first hyperpolarizability.

An intramolecular-locked strategy for designing nonlinear optical materials with remarkable first hyperpolarizability.

Journal: Physical chemistry chemical physics : PCCP

Published: September 03, 2022

Showing 1-12 of 30

Last Updated: 09/26/2026