:: Library Catalog

Cover Image

Saved in:

Bibliographic Details
Main Authors:	Zhang, Pengchao, Xu, Xuefei
Format:	Preprint
Published:	2024
Subjects:	Chemical Physics Computational Physics
Online Access:	https://arxiv.org/abs/2404.07027
Tags:	Add Tag No Tags, Be the first to tag this record!

Similar Items

Structure and dynamics of the magnetite(001)/water interface from molecular dynamics simulations based on a neural network potential
by: Romano, Salvatore, et al.
Published: (2024)

Intramolecular and water mediated tautomerism of solvated glycine
by: Zhang, Pengchao, et al.
Published: (2023)

Deep learning path-like collective variable for enhanced sampling molecular dynamics
by: Fröhlking, Thorben, et al.
Published: (2024)

Reactive molecular dynamics approach to PFAS plasma oxidation in water
by: Richard, Axel, et al.
Published: (2025)

Revealing the molecular structures of a-Al2O3(0001)-water interface by machine learning based computational vibrational spectroscopy
by: Du, Xianglong, et al.
Published: (2024)

Enhanced premelting at the ice-rubber interface using all-atom molecular dynamics simulation
by: Kojima, Takumi, et al.
Published: (2025)

Deriving effective electrode-ion interactions from free-energy profiles at electrochemical interfaces
by: Roncoroni, Fabrice, et al.
Published: (2025)

Polynomial propagators for classical molecular dynamics
by: Kondov, Ivan
Published: (2023)

A mesoscale model for quantitative phospholipid monolayer simulations at the air-water interface
by: Zhu, Yongzheng, et al.
Published: (2021)

Topological analysis reveals multiple pathways in molecular dynamics
by: Donati, Luca, et al.
Published: (2024)

Ions at electrochemical interfaces: from explicit to implicit molecular solvent descriptions
by: Nair, Swetha, et al.
Published: (2025)

Time evolution of natural orbitals in ab initio molecular dynamics
by: Santamaría, Alejandro Rivero, et al.
Published: (2023)

Collective adsorption of pheromones at the water-air interface
by: Jami, Ludovic, et al.
Published: (2025)

From Brownian dynamics to Poisson-Nernst-Planck equations: multi-resolution simulations of ions
by: Zhang, Jinyuan, et al.
Published: (2025)

Leveraging active learning-enhanced machine-learned interatomic potential for efficient infrared spectra prediction
by: Bhatia, Nitik, et al.
Published: (2025)

Structure of the water/magnetite interface from sum frequency generation experiments and neural network based molecular dynamics simulations
by: Romano, Salvatore, et al.
Published: (2024)

High-performance training and inference for deep equivariant interatomic potentials
by: Tan, Chuin Wei, et al.
Published: (2025)

Water structuring at stacked graphene interfaces unveiled by machine-learning molecular dynamics
by: Hou, Dianwei, et al.
Published: (2025)

Fully dynamic G3W2 self-energy for finite systems: Formulas and benchmark
by: Bruneval, Fabien, et al.
Published: (2024)

On-the-fly reparametrization of pairwise dispersion interactions for accurate and efficient molecular dynamics: Phase diagram of white phosphorus
by: Muhli, Heikki, et al.
Published: (2024)

MolDStruct: modelling the dynamics and structure of matter exposed to ultrafast X-ray lasers with hybrid collisional-radiative/molecular dynamics
by: Dawod, Ibrahim, et al.
Published: (2024)

STable AutoCorrelation Integral Estimator (STACIE): Robust and accurate transport properties from molecular dynamics simulations
by: Toraman, Gözdenur, et al.
Published: (2025)

TriDS: AI-native molecular docking framework unified with binding site identification, conformational sampling and scoring
by: Liu, Xuhan, et al.
Published: (2025)

Analysis of molecular dynamics simulation data via statistical distances between covariance matrices
by: Ono, Yusuke, et al.
Published: (2026)

Tutorial on the chemical potential of ions in water and porous materials: transport, isotherms, and electrical double layer theory
by: Biesheuvel, P. M.
Published: (2022)

Electron dynamics mediate the water-carbon π bond
by: LeMessurier, N., et al.
Published: (2026)

Protons accumulate at the graphene-water interface
by: Advincula, Xavier R., et al.
Published: (2024)

Unsupervised learning of representative local atomic arrangements in molecular dynamics data
by: Roncoroni, Fabrice, et al.
Published: (2023)

Which form of the molecular Hamiltonian is the most suitable for simulating the nonadiabatic quantum dynamics at a conical intersection?
by: Choi, Seonghoon, et al.
Published: (2020)

Ion adsorption and zeta potential of hydrophobic interfaces
by: Uematsu, Yuki
Published: (2025)

Molecular dynamics of ice-active solutions at ice-water interfaces
by: Harless, Benjamin M., et al.
Published: (2025)

DIALECT, a software package for exciton spectra and dynamics in large molecular assemblies from weak to strong light-matter coupling regimes
by: Einsele, Richard, et al.
Published: (2025)

Correlative angstrom-scale microscopy and spectroscopy of graphite-water interfaces
by: Bonagiri, Lalith Krishna Samanth, et al.
Published: (2025)

Intermittent molecular motion and first passage statistics for the NMR relaxation of confined water
by: Gravelle, Simon, et al.
Published: (2025)

Overcoming the chemical complexity bottleneck in on-the-fly machine learned molecular dynamics simulations
by: Timmerman, Lucas R., et al.
Published: (2024)

A molecular dynamics simulation of the abrupt changes in the thermodynamic properties of water after formation of nano-bubbles / nano-cavities induced by passage of charged particles
by: Abolfath, Ramin, et al.
Published: (2024)

Chelation of the mercury ions by polyethyleneimine: Atomistic molecular dynamics study
by: Butovych, Halyna, et al.
Published: (2025)

Ab-initio simulation of excited-state potential energy surfaces with transferable deep quantum Monte Carlo
by: Schätzle, Zeno, et al.
Published: (2025)

RiD-kit: Software package designed to do enhanced sampling using reinforced dynamics
by: Fan, Jiahao, et al.
Published: (2024)

Variance-reduced random batch Langevin dynamics
by: Xu, Zhenli, et al.
Published: (2024)