Search

The Significance of the Amorphous Potential Energy Landscape for Dictating Glassy Dynamics and Driving Solid-State Crystallisation

Michael T. Ruggiero, Marcin Krynski, Eric Ofosu Kissi, Juraj Sibik, Daniel Markl, Nicholas Y. Tan, Denis Arslanov, Wim van der Zande, Britta Redlich, Timothy M. Korter, Holger Grohganz, Korbinian Lobmann, Thomas Rades, Stephen R. Elliott, J. Axel Zeitler

Version 2 posted 29 September 2017

1,472

Downloads

Theoretical and Computational Chemistry

Working Paper

Nuclear Quantum Effects in Gas-Phase Ethylene Glycol

Mrinal Arandhara, Sai Ramesh

Version 1 posted 02 January 2024

57

Downloads

1

Citations

Theoretical and Computational Chemistry

Working Paper

Machine Learning Seams of Conical Intersection: A Characteristic Polynomial Approach

Tzu Yu Wang, Simon Neville, Michael Schuurman

Version 1 posted 20 June 2023

108

Downloads

Theoretical and Computational Chemistry

Working Paper

Quasi-direct quantum molecular dynamics: The time-dependent adaptive density-guided approach for potential energy surface construction

Nicolai Machholdt Høyer, Ove Christiansen

Version 1 posted 30 August 2023

109

Downloads

Theoretical and Computational Chemistry

Working Paper

Nuclear Quantum Effects in Gas-Phase 2-Fluoroethanol

Mrinal Arandhara, Sai G. Ramesh

Version 2 posted 03 October 2023

129

Downloads

Theoretical and Computational Chemistry

Working Paper

Automated Construction of Neural Network Potential Energy Surface: The Enhanced Self-Organizing Incremental Neural Network Deep Potential Method

Mingyuan Xu, Tong Zhu, John ZH Zhang

Version 1 posted 06 April 2021

424

Downloads

Theoretical and Computational Chemistry

Working Paper

Role of Electronic Excited State in Kinetics of the CH2OO + SO2 ! HCHO + SO3 Reaction

Qingfei Song, Qiuyu Zhang, Qingyong Meng

Version 1 posted 09 March 2021

185

Downloads

Theoretical and Computational Chemistry

Working Paper

Explore the Chemical Space of Linear Alkanes Pyrolysis via Deep Potential Generator

Jinzhe Zeng, Linfeng Zhang, Han Wang, Tong Zhu

Version 1 posted 10 September 2020

1,443

Downloads

Theoretical and Computational Chemistry

Working Paper

Benchmarking Force Field and the ANI Neural Network Potentials for the Torsional Potential Energy Surface of Biaryl Drug Fragments

Shae-Lynn Lahey, Từ Nguyễn Thiên Phúc, Christopher Rowley

Version 2 posted 02 November 2020

816

Downloads

Physical Chemistry

Working Paper

Neural Network Based ∆-Machine learning approach efficiently brings the DFT potential energy surface to the CCSD(T) quality: a case for the OH + CH3OH reaction

Kaisheng Song, Jun Li

Version 2 posted 07 December 2022

291

Downloads

Refine Search

26 results in potential energy surface in Keywords: potential energy surface

The Significance of the Amorphous Potential Energy Landscape for Dictating Glassy Dynamics and Driving Solid-State Crystallisation

Nuclear Quantum Effects in Gas-Phase Ethylene Glycol

Machine Learning Seams of Conical Intersection: A Characteristic Polynomial Approach

Quasi-direct quantum molecular dynamics: The time-dependent adaptive density-guided approach for potential energy surface construction

Nuclear Quantum Effects in Gas-Phase 2-Fluoroethanol

Automated Construction of Neural Network Potential Energy Surface: The Enhanced Self-Organizing Incremental Neural Network Deep Potential Method

Role of Electronic Excited State in Kinetics of the CH2OO + SO2 ! HCHO + SO3 Reaction

Explore the Chemical Space of Linear Alkanes Pyrolysis via Deep Potential Generator

Benchmarking Force Field and the ANI Neural Network Potentials for the Torsional Potential Energy Surface of Biaryl Drug Fragments

Neural Network Based ∆-Machine learning approach efficiently brings the DFT potential energy surface to the CCSD(T) quality: a case for the OH + CH3OH reaction

26 results in Keywords: potential energy surface