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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

912

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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

1,499

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Theoretical and Computational 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

1,256

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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

417

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Theoretical and Computational Chemistry

Working Paper

Tracing Ultrafast Photo-Dissociation Pathways in Phenol: Transient X-ray Absorption Signatures

Guoyan Ge, Sheng-Yu Wang, Weijie Hua

Version 1 posted 29 May 2024

82

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Theoretical and Computational Chemistry

Working Paper

Nuclear Quantum Effects in Gas-Phase Ethylene Glycol

Mrinal Arandhara, Sai Ramesh

Version 1 posted 02 January 2024

103

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1

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Physical Chemistry

Working Paper

Mapping Hydrogen Positions along the Proton Transfer Pathway in an Organic Crystal by Computational X-ray Spectra

Guoyan Ge, Jun-Rong Zhang, Sheng-Yu Wang, Minrui Wei, Yongfei Ji, Sai Duan, Kiyoshi Ueda, Weijie Hua

Version 1 posted 01 February 2024

105

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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

129

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Physical Chemistry

Working Paper

Challenges and Opportunities for Machine Learning Potentials in Transition Path Sampling: Alanine Dipeptide and Azobenzene Studies

Nikita Fedik, Wei Li, Nicholas Lubbers, Benjamin Nebgen, Sergei Tretiak, Ying Wai Li

Version 2 posted 05 August 2024

354

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Theoretical and Computational 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

200

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30 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 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

Pressure-Dependent Kinetics of Peroxy Radicals Formed in Isobutanol Combustion

Tracing Ultrafast Photo-Dissociation Pathways in Phenol: Transient X-ray Absorption Signatures

Nuclear Quantum Effects in Gas-Phase Ethylene Glycol

Mapping Hydrogen Positions along the Proton Transfer Pathway in an Organic Crystal by Computational X-ray Spectra

Machine Learning Seams of Conical Intersection: A Characteristic Polynomial Approach

Challenges and Opportunities for Machine Learning Potentials in Transition Path Sampling: Alanine Dipeptide and Azobenzene Studies

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

30 results in Keywords: Potential energy surface