Cover Image

Polarizable Water Model with Ab Initio Neural Network Dynamic Charges and Spontaneous Charge Transfer

Fuente: arXiv

Saved in:

Bibliographic Details
Main Authors:	Liang, Qiujiang, Yang, Jun
Format:	Preprint
Published:	2024
Subjects:	Chemical Physics
Online Access:	Acceder al recurso
Tags:	Add Tag No Tags, Be the first to tag this record!

Similar Items

Ab Initio Calculations of the Static and Dynamic Polarizability of BaOH
by: Prinsen, E. H., et al.
Published: (2025)

Ab Initio Investigation of Intramolecular Charge Transfer States in DMABN by Calculation of Excited State X-ray Absorption Spectra
by: Datar, Avdhoot, et al.
Published: (2023)

Multi-GPU MBE(3)-OSV-MP2 for Performant Large-Scale ab initio Calculations
by: Liang, Qiujiang, et al.
Published: (2026)

Practical Phase-Space Electronic Hamiltonians for Ab Initio Dynamics
by: Tao, Zhen, et al.
Published: (2024)

Fully Polarizable Multiconfigurational Self-consistent Field/Fluctuating Charge Approach
by: Sepali, Chiara, et al.
Published: (2024)

Ab Initio Melting Properties of Water and Ice from Machine Learning Potentials
by: Li, Yifan, et al.
Published: (2025)

Total Angular Momentum Conservation in Ab Initio Born-Oppenheimer Molecular Dynamics
by: Bian, Xuezhi, et al.
Published: (2023)

Ab Initio Free Energy Surfaces for Coupled Ion-Electron Transfer
by: Abraham, Ethan, et al.
Published: (2025)

Analytical Nuclear Gradients for the Multiconfigurational Self-Consistent Field Method Coupled with the Polarizable Fluctuating Charges Model
by: Mazza, Francesco, et al.
Published: (2025)

On Boltzmann Averaging in Ab Initio Thermodynamics
by: Heenen, Hendrik H., et al.
Published: (2025)

Spontaneous Surface Charging and Janus Nature of the Hexagonal Boron Nitride-Water Interface
by: Wang, Yongkang, et al.
Published: (2025)

DMRG/FQ: a Polarizable Embedding Approach Combining Density Matrix Renormalization Group and Fluctuating Charges
by: Rinaldi, Matteo, et al.
Published: (2026)

Performant Automatic Differentiation of Local Coupled Cluster Theories: Response Properties and Ab Initio Molecular Dynamics
by: Zhang, Xing, et al.
Published: (2024)

Ab Initio Molecular Dynamics calculations on NO oxidation over oxygen functionalized Highly Oriented Pyrolytic Graphite
by: Angulo, Gilberto A. Alou, et al.
Published: (2024)

Explaining Principles of Tip-Enhanced Raman Images with Ab Initio Modeling
by: Brezina, Krystof, et al.
Published: (2025)

Quantum Quality with Classical Cost: Ab Initio Nonadiabatic Dynamics Simulations using the Mapping Approach to Surface Hopping
by: Mannouch, Jonathan R., et al.
Published: (2024)

Ab Initio Conformational Analysis of $α$/$β$-D-Xylopyranose at Pyrolysis Conditions
by: Ballotta, Bernardo, et al.
Published: (2024)

On-the-Fly Ab Initio Hagedorn Wavepacket Dynamics: Single Vibronic Level Fluorescence Spectra of Difluorocarbene
by: Zhang, Zhan Tong, et al.
Published: (2024)

Femtosecond Core-Level Charge Transfer
by: Neville, Simon P., et al.
Published: (2024)

Ab Initio Mechanisms and Design Principles for Photodesorption from TiO${}_2$
by: Altman, Aaron R., et al.
Published: (2025)

Quantum Molecular Charge-Transfer Model for Multi-step Auger-Meitner Decay Cascade Dynamics
by: Fouda, Adam E. A., et al.
Published: (2024)

Alloy Informatics through Ab Initio Charge Density Profiles: Case Study of Hydrogen Effects in Face-Centered Cubic Crystals
by: Massa, Dario, et al.
Published: (2023)

Microscopic Structure and Dynamics of Interfacial Water at Fluorinated vs Nonfluorinated Surfaces -- Insights from Ab-Initio Simulations and IR Spectroscopy
by: Becker, Maximilian R., et al.
Published: (2026)

A Comprehensive Computational Framework for Materials Design, Ab Initio Modeling, and Molecular Docking
by: Akanda, Md Rakibul Karim, et al.
Published: (2026)

Scalable Ab Initio Electronic Structure Methods with Near Chemical Accuracy for Main Group Chemistry
by: Wei, Yujing, et al.
Published: (2024)

Electrode Potential Dependent Differential Capacitance in Electrocatalysis: a Novel, Ab Initio Computational Approach
by: Guba, Márton, et al.
Published: (2025)

Charge Transfer with a Spin. II: A Framework for Diabatization which Localizes Charge and Spin
by: Kumar, Alok, et al.
Published: (2026)

Polyurethane-Inspired CO2 Chemisorbent: Ab Initio Reaction Profiles
by: Chaban, Vitaly V.
Published: (2025)

Charge Transfer with a Spin. I: A Generalized CASSCF Framework for Investigating Charge Transfer in the Presence of Spin-Orbit Coupling
by: Kumar, Alok, et al.
Published: (2026)

A Scalable Translationally Invariant Variational Theory of Ab Initio Polarons
by: Baumgarten, Moritz K. A., et al.
Published: (2026)

Hydroxide Mobility in Aqueous Systems: Ab Initio Accuracy with Millisecond Timescales
by: Hänseroth, Jonas, et al.
Published: (2025)

Can G4-like Composite Ab Initio Methods Accurately Predict Vibrational Harmonic Frequencies?
by: Semdalas, Emmanouil, et al.
Published: (2023)

Locating Ab Initio Transition States via Approximate Geodesics on Machine Learned Potential Energy Surfaces
by: Hait, Diptarka, et al.
Published: (2025)

Enabling AI Deep Potentials for Ab Initio-quality Molecular Dynamics Simulations in GROMACS
by: Hu, Andong, et al.
Published: (2026)

1.5-Femtosecond Delay in Charge Transfer
by: Matselyukh, Danylo T., et al.
Published: (2024)

Quantitative Theory for Critical Conditions of Like-Charge Attraction Between Polarizable Spheres
by: Duan, Yanyu, et al.
Published: (2025)

Colossal Effect of Nanopore Surface Ionic Charge on the Dynamics of Confined Water
by: Mozhdehei, Armin, et al.
Published: (2025)

Ab Initio Random Matrix Theory of Molecular Electronic Structure
by: Tao, Zhen, et al.
Published: (2026)

Prediction of Photodynamics of 200 nm Excited Cyclobutanone with Linear Response Electronic Structure and Ab Initio Multiple Spawning
by: Hait, Diptarka, et al.
Published: (2024)

Simultaneous Learning of Static and Dynamic Charges
by: Stärk, Philipp, et al.
Published: (2026)