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Theoretical and Computational Chemistry

Working Paper

Ab Initio Molecular Dynamics Simulation of Zinc metalloproteins with Enhanced Self-Organizing Incremental High Dimensional Neural Network

Mingyuan Xu, Tong Zhu, John ZH Zhang

Version 1 posted 16 November 2020

661

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Physical Chemistry

Working Paper

A Unified Model for Photophysical and Electro-Optical Properties of Green Fluorescent Proteins

Chi-Yun Lin, Matthew Romei, Luke Oltrogge, Irimpan Mathews, Steven Boxer

Version 1 posted 05 July 2019

862

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Inorganic Chemistry

Working Paper

Multireference Ground and Excited State Electronic Structures of Free- versus Iron Porphyrin-Carbenes

Gautam Stroscio, Martin Srnec, Ryan Hadt

Version 2 posted 26 December 2019

731

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Organometallic Chemistry

Working Paper

Elucidating the Mechanism of Excited State Bond Homolysis in Nickel–Bipyridine Photoredox Catalysts

David Cagan, Daniel Bím, Breno Silva, Nathanael Kazmierczak, Brendon McNicholas, Ryan Hadt

Version 1 posted 22 November 2021

587

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Physical Chemistry

Working Paper

WS22 database: combining Wigner Sampling and geometry interpolation towards configurationally diverse molecular datasets

Max Pinheiro Jr, Shuang Zhang, Pavlo O. Dral, Mario Barbatti

Version 1 posted 19 September 2022

376

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Theoretical and Computational Chemistry

Working Paper

A global view of reactive coordinate manifolds from nonlinear dimensionality reduction

Dmitrij Rappoport

Version 1 posted 30 July 2024

97

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Organic Chemistry

Working Paper

Competitive Heavy-Atom Tunneling Reactions Controlled Through Electronic Effects

José P. L. Roque, Cláudio M. Nunes, Fumito Saito, Bastian Bernhardt, Rui Fausto, Peter R. Schreiner

Version 1 posted 09 August 2024

291

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Physical Chemistry

Working Paper

Choosing the right molecular machine learning potential

Max Pinheiro Jr, Fuchun Ge, Nicolas Ferré, Pavlo O. Dral, Mario Barbatti

Version 1 posted 16 August 2021

918

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Theoretical and Computational Chemistry

Working Paper

Prediction of the Potential Energy Surface for polyatomic molecule with the Three-dimensional Special Euclidean Equivariant Transformer Network

Longchao Da, Lehao Yang, Shanyu Han, Hua Wei, Feng An

Version 1 posted 07 February 2024

252

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Theoretical and Computational Chemistry

Working Paper

Reaction Networks Resemble Low-Dimensional Regular Lattices

Miko Stulajter, Dmitrij Rappoport

Version 1 posted 31 May 2024

160

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1

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14 results in Potential energy surfaces in Keywords: Potential energy surfaces

Ab Initio Molecular Dynamics Simulation of Zinc metalloproteins with Enhanced Self-Organizing Incremental High Dimensional Neural Network

A Unified Model for Photophysical and Electro-Optical Properties of Green Fluorescent Proteins

Multireference Ground and Excited State Electronic Structures of Free- versus Iron Porphyrin-Carbenes

Elucidating the Mechanism of Excited State Bond Homolysis in Nickel–Bipyridine Photoredox Catalysts

WS22 database: combining Wigner Sampling and geometry interpolation towards configurationally diverse molecular datasets

A global view of reactive coordinate manifolds from nonlinear dimensionality reduction

Competitive Heavy-Atom Tunneling Reactions Controlled Through Electronic Effects

Choosing the right molecular machine learning potential

Prediction of the Potential Energy Surface for polyatomic molecule with the Three-dimensional Special Euclidean Equivariant Transformer Network

Reaction Networks Resemble Low-Dimensional Regular Lattices

14 results in Keywords: Potential energy surfaces