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Theoretical and Computational Chemistry

Working Paper

Optimality Conditions of Minimum Energy Crossing Point

kun liu, yuxue li, jingbo zhang, yue lu, bin wang

Version 1 posted 20 May 2019

934

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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

197

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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

102

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1

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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

81

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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

1,255

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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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Physical Chemistry

Working Paper

Pressure-Dependent Kinetics of Peroxy Radicals Formed in Isobutanol Combustion

Mark Goldman, Jesse Kroll, William H. Green

Version 1 posted 29 May 2020

416

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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

Nuclear Quantum Effects in Gas-Phase 2-Fluoroethanol

Mrinal Arandhara, Sai G. Ramesh

Version 2 posted 03 October 2023

165

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29 results in POTENTIAL ENERGY SURFACE in Keywords: POTENTIAL ENERGY SURFACE

Optimality Conditions of Minimum Energy Crossing Point

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

Nuclear Quantum Effects in Gas-Phase Ethylene Glycol

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

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

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

Pressure-Dependent Kinetics of Peroxy Radicals Formed in Isobutanol Combustion

Machine Learning Seams of Conical Intersection: A Characteristic Polynomial Approach

Nuclear Quantum Effects in Gas-Phase 2-Fluoroethanol

29 results in Keywords: POTENTIAL ENERGY SURFACE