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Theoretical and Computational Chemistry

Working Paper

Employing the active learning strategy to construct full-dimensional intermolecular potential energy surfaces within spectroscopic accuracy

You Li, Xiao-Long Zhang, Hui Li

Version 1 posted 18 December 2024

23

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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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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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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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Physical Chemistry

Working Paper

Experimental and Theoretical Studies of Hyperthermal N + O2 Collisions

Adriana Caracciolo, Juan Carlos San Vincente Veliz, Dandan Lu, Hua Guo, Markus Meuwly, TIMOTHY MINTON

Version 1 posted 06 July 2023

187

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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

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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Physical Chemistry

Working Paper

H2O-HCN complex: A new potential energy surface and intermolecular rovibrational states from rigorous quantum calculations

Patricia Vindel-Zandbergen, Dariusz Kędziera, Michał Żołtowski, Jacek Kłos, Piotr Żuchowski, Peter Felker, François Lique, Zlatko Bačić

Version 1 posted 25 August 2023

198

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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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14 results in Potential Energy Surfaces in Keywords: Potential Energy Surfaces

Employing the active learning strategy to construct full-dimensional intermolecular potential energy surfaces within spectroscopic accuracy

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

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

Choosing the right molecular machine learning potential

Experimental and Theoretical Studies of Hyperthermal N + O2 Collisions

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

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

H2O-HCN complex: A new potential energy surface and intermolecular rovibrational states from rigorous quantum calculations

A global view of reactive coordinate manifolds from nonlinear dimensionality reduction

Competitive Heavy-Atom Tunneling Reactions Controlled Through Electronic Effects

14 results in Keywords: Potential Energy Surfaces