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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

177

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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

83

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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

235

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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

367

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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

855

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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

581

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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

912

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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

722

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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

638

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Physical Chemistry

Working Paper

HF trimer: A new full-dimensional potential energy surface and rigorous 12D quantum calculations of vibrational states

Jia Li, Patricia Vindel Zandbergen, Jun Li, Peter Felker, Zlatko Bacic

Version 1 posted 04 June 2024

126

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Refine Search

13 results in Potential Energy Surfaces in Keywords: Potential Energy Surfaces

Experimental and Theoretical Studies of Hyperthermal N + O2 Collisions

A global view of reactive coordinate manifolds from nonlinear dimensionality reduction

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

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

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

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

Choosing the right molecular machine learning potential

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

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

HF trimer: A new full-dimensional potential energy surface and rigorous 12D quantum calculations of vibrational states

13 results in Keywords: Potential Energy Surfaces