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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

Role of Electronic Excited State in Kinetics of the CH2OO + SO2 ! HCHO + SO3 Reaction

Qingfei Song, Qiuyu Zhang, Qingyong Meng

Version 1 posted 09 March 2021

201

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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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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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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

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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Theoretical and Computational Chemistry

Working Paper

Nuclear Quantum Effects in Gas-Phase 2-Fluoroethanol

Mrinal Arandhara, Sai G. Ramesh

Version 2 posted 03 October 2023

165

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Physical Chemistry

Working Paper

The CN + C2H6 reaction. Dynamics study based on an analytical full-dimensional potential energy surface.

Joaquin Espinosa-Garcia, Cipriano Rangel

Version 1 posted 13 July 2023

112

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Physical Chemistry

Working Paper

A Computational Strategy for the Theoretical Investigation of the Reactions Between Atomic Oxygen and Aromatic Compounds

Nadia Balucani, Marzio Rosi, Piergiorgio Casavecchia, Luca Mancini, Giacomo Pannacci, Gianmarco Vanuzzo

Version 1 posted 29 October 2024

52

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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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1

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30 results in potential energy surface in Keywords: potential energy surface

The Significance of the Amorphous Potential Energy Landscape for Dictating Glassy Dynamics and Driving Solid-State Crystallisation

Role of Electronic Excited State in Kinetics of the CH2OO + SO2 ! HCHO + SO3 Reaction

Benchmarking Force Field and the ANI Neural Network Potentials for the Torsional Potential Energy Surface of Biaryl Drug Fragments

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

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

Nuclear Quantum Effects in Gas-Phase Ethylene Glycol

Nuclear Quantum Effects in Gas-Phase 2-Fluoroethanol

The CN + C2H6 reaction. Dynamics study based on an analytical full-dimensional potential energy surface.

A Computational Strategy for the Theoretical Investigation of the Reactions Between Atomic Oxygen and Aromatic Compounds

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