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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

813

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Organic Chemistry

Working Paper

The Intrinsic Barrier Width and its Role in Chemical Reactivity

Guanqi Qiu, Peter Richard Schreiner

Version 1 posted 03 May 2023

690

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Physical 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

396

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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

1,440

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Theoretical and Computational Chemistry

Review

Machine Learning of Reactive Potentials

Yinuo Yang, Shuhao Zhang, Kavindri Ranasinghe, Olexandr Isayev, Adrian Roitberg

Version 1 posted 21 September 2023

774

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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

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Physical 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

1,471

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Physical Chemistry

Working Paper

The CN + C2H6 reaction. Dynamics study based on an analytical full-dimensional potential energy surface.

Joaquin Espinosa-Garcia, Cipriano Rangel

Version 1 posted 13 July 2023

83

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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

107

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Theoretical and Computational Chemistry

Working Paper

Combining state-of-the-art quantum chemistry and machine learning make gold standard potential energy surfaces accessible for medium-sized molecules

Apurba Nandi, Peter R. Nagy

Version 1 posted 12 December 2023

92

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Refine Search

23 results in Potential energy surface in Keywords: Potential energy surface

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

The Intrinsic Barrier Width and its Role in Chemical Reactivity

Pressure-Dependent Kinetics of Peroxy Radicals Formed in Isobutanol Combustion

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

Machine Learning of Reactive Potentials

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

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

The CN + C2H6 reaction. Dynamics study based on an analytical full-dimensional potential energy surface.

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

Combining state-of-the-art quantum chemistry and machine learning make gold standard potential energy surfaces accessible for medium-sized molecules

23 results in Keywords: Potential energy surface