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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

484

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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

870

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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

648

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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

205

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Materials Science

Working Paper

Enhancing High-Fidelity Neural Network Potentials through Low-Fidelity Sampling

Gang Seob Jung

Version 1 posted 23 May 2024

154

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Theoretical and Computational Chemistry

Working Paper

Quantum Dynamics of Water from Møller-Plesset Perturbation Theory via a Neural Network Potential

Jinggang Lan, David Wilkins, Vladimir Rybkin, Marcella Iannuzzi, Juerg Hutter

Version 2 posted 30 December 2021

837

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3

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

521

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1

Citations

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

492

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2

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

243

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2

Citations

Materials Science

Working Paper

Development of Scalable and Generalizable Machine Learned Force Field for Polymers

Shaswat Mohanty, James Stevenson, Andrea Browning, Leif Jacobson, Karl Leswing, Mathew Halls, Mohammad Atif Faiz Afzal

Version 2 posted 07 September 2023

1,056

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15 results in Neural network potential in Keywords: Neural network potential

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

How dynamics changes ammonia cracking on iron surfaces

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

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

Enhancing High-Fidelity Neural Network Potentials through Low-Fidelity Sampling

Quantum Dynamics of Water from Møller-Plesset Perturbation Theory via a Neural Network Potential

Diffusion trapped oxygen in oxide derived Copper electrocatalyst in CO2 reduction

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

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

Development of Scalable and Generalizable Machine Learned Force Field for Polymers

15 results in Keywords: Neural network potential