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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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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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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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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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Theoretical and Computational Chemistry

Working Paper

Quantum Chemical Characterization of Rotamerism in Thio-Michael Additions for Targeted Covalent Inhibitors

Shayantan Chaudhuri, David Rogers, Christopher Hayes, Katherine Inzani, Jonathan Hirst

Version 1 posted 07 May 2024

142

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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

151

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Theoretical and Computational Chemistry

Working Paper

An Investigation into Transition States of Cyclic Tetra-Atomic Silicon and Germanium Interstellar Dust Compounds: Si(x)C(4−x), Ge(x)C(4−x), and Ge(x)Si(4−x) (x ∈ {1, 2, 3})

Adam Mackenzie Flowers, Alex Brown, Mariusz Klobukowski

Version 1 posted 13 May 2024

112

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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

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

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

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

Quantum Chemical Characterization of Rotamerism in Thio-Michael Additions for Targeted Covalent Inhibitors

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

An Investigation into Transition States of Cyclic Tetra-Atomic Silicon and Germanium Interstellar Dust Compounds: Si(x)C(4−x), Ge(x)C(4−x), and Ge(x)Si(4−x) (x ∈ {1, 2, 3})

30 results in Keywords: POTENTIAL ENERGY SURFACE