Search

Chemical Engineering and Industrial Chemistry

Working Paper

A reaction network of AP decomposition: the missing piece from atomic simulations

Qingzhao Chu, Xiaolong Fu, Dongping Chen

Version 1 posted 17 January 2023

255

Downloads

Theoretical and Computational Chemistry

Working Paper

Enhancing Molecular Energy Predictions with Physically Constrained Modifications to the Neural Network Potential

Weiqiang Fu, Yujie Mo, Yi Xiao, Chang Liu, Feng Zhou, Yang Wang, Jielong Zhou, Yingsheng Zhang

Version 1 posted 20 September 2023

283

Downloads

Theoretical and Computational Chemistry

Working Paper

Growth of Polycyclic Aromatic Hydrocarbon and Soot Inception by in silico Simulation

Bo Wang, Jinzhe Zeng, Liqun Cao, Chih-Hao Chin, Darrin York, Tong Zhu, John Zhang

Version 1 posted 04 April 2022

406

Downloads

2

Citations

Theoretical and Computational Chemistry

Working Paper

Diffusion trapped oxygen in oxide derived Copper electrocatalyst in CO2 reduction

Zan Lian, Federico Dattila, Núria López

Version 1 posted 24 March 2023

451

Downloads

1

Citations

Materials Science

Working Paper

Time-reversal equivariant neural network potential and Hamiltonian for magnetic materials

Hongyu Yu, Yang Zhong, Junyi Ji, Xingao Gong, Hongjun Xiang

Version 1 posted 23 November 2022

180

Downloads

1

Citations

Materials Science

Working Paper

Active Learning of Neural Network Potentials for Rare Events

Gang Seob Jung, Jong Youl Choi, Sangkeun Lee

Version 1 posted 14 August 2023

294

Downloads

Theoretical and Computational Chemistry

Working Paper

Atomic scale mechanism of platinum catalyst restructuring under a pressure of reactant gas

Vaidish Sumaria, Luan Nguyen, Franklin (Feng) Tao, Philippe Sautet

Version 2 posted 18 November 2022

407

Downloads

Catalysis

Working Paper

How dynamics changes ammonia cracking on iron surfaces

Simone Perego, Luigi Bonati, Shivam Tripathi, Michele Parrinello

Version 1 posted 19 February 2024

499

Downloads

Materials Chemistry

Working Paper

Exploration of elastic moduli of molecular crystals via database screening by pretrained neural network potential

Takuya Taniguchi

Version 1 posted 25 October 2023

176

Downloads

Theoretical and Computational Chemistry

Working Paper

Insights and Challenges in Correcting Force Field Based Solvation Free Energies Using A Neural Network Potential

Johannes Karwounopoulos, Zhiyi Wu, Sara Tkaczyk, Shuzhe Wang, Adam Baskerville, Kavindri Ranasinghe, Thierry Langer, Geoffrey Wood, Marcus Wieder, Stefan Boresch

Version 2 posted 01 March 2024

493

Downloads

Refine Search

12 results in Neural Network Potential in Keywords: Neural Network Potential

A reaction network of AP decomposition: the missing piece from atomic simulations

Enhancing Molecular Energy Predictions with Physically Constrained Modifications to the Neural Network Potential

Growth of Polycyclic Aromatic Hydrocarbon and Soot Inception by in silico Simulation

Diffusion trapped oxygen in oxide derived Copper electrocatalyst in CO2 reduction

Time-reversal equivariant neural network potential and Hamiltonian for magnetic materials

Active Learning of Neural Network Potentials for Rare Events

Atomic scale mechanism of platinum catalyst restructuring under a pressure of reactant gas

How dynamics changes ammonia cracking on iron surfaces

Exploration of elastic moduli of molecular crystals via database screening by pretrained neural network potential

Insights and Challenges in Correcting Force Field Based Solvation Free Energies Using A Neural Network Potential

12 results in Keywords: Neural Network Potential