Search

Subjects

Chemistry

(20)

Events

Content Types

Review

(2)

Working Paper

(18)

Partners

ChemRxiv

(20)

Keywords

Potential Energy Surface

Authors

20 results in Keywords: Potential Energy Surface

Chemistry

Working Paper

Pressure-Dependent Kinetics of Peroxy Radicals Formed in Isobutanol Combustion

Mark Goldman, Jesse Kroll, William H. Green

Version 1 posted 29 May 2020

386

Downloads

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

383

Downloads

Chemistry

Working Paper

Vibrational transitions of H2Cl+: potential energy surface and anharmonic computations

Kokou M. Robert Afansounoudji, Rabiou Issa, Komi Sodoga, David Lauvergnat

Version 2 posted 26 October 2023

Downloads

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

Downloads

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

742

Downloads

Chemistry

Working Paper

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

1,461

Downloads

Chemistry

Working Paper

BAND NN: A Deep Learning Framework For Energy Prediction and Geometry Optimization of Organic Small Molecules

Siddhartha Laghuvarapu, Yashaswi Pathak, U. Deva Priyakumar

Version 1 posted 06 September 2019

1,202

Downloads

Chemistry

Working Paper

The Intrinsic Barrier Width and its Role in Chemical Reactivity

Guanqi Qiu, Peter Richard Schreiner

Version 1 posted 03 May 2023

622

Downloads

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

Downloads

Chemistry

Working Paper

Parametrically Managed Activation Function for a Fitting a Neural Network Potential with Physical Behavior Enforced by a Low-Dimensional Potential

Farideh Badichi Akher, Yinan Shu, Zoltan Varga, Suman Bhaumik, Donald Truhlar

Version 2 posted 27 April 2023

249

Downloads

Citations

Search

Refine Search

20 results in Potential Energy Surface in Keywords: Potential Energy Surface

Pressure-Dependent Kinetics of Peroxy Radicals Formed in Isobutanol Combustion

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

Vibrational transitions of H2Cl+: potential energy surface and anharmonic computations

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

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

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

BAND NN: A Deep Learning Framework For Energy Prediction and Geometry Optimization of Organic Small Molecules

The Intrinsic Barrier Width and its Role in Chemical Reactivity

Machine Learning Seams of Conical Intersection: A Characteristic Polynomial Approach

Parametrically Managed Activation Function for a Fitting a Neural Network Potential with Physical Behavior Enforced by a Low-Dimensional Potential

20 results in Keywords: Potential Energy Surface