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potential energy surface

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3 results in Keywords: potential energy surface

Theoretical and Computational Chemistry

Photodissociation Dynamics of Indole using Multi-Configuration Time-dependent Hartree Method

Soumyadip Ray, Sudip Sasmal, Padmabati Mondal

Version 1 posted 14 November 2024

120

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Theoretical and Computational Chemistry

Tailored anharmonic potential energy surfaces for infrared signatures

Janine Hellmers, Pascal Czember, Carolin König

Version 3 posted 07 November 2024

184

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Physical Chemistry

DeepConf: Leveraging ANI-ML Potentials for Exploring Local Minima with A Focus on Bioactive Conformations

Omer Tayfuroglu, İrem Nur Zengin, Mehmet Serdar Koca, Abdulkadir Kocak

Version 1 posted 22 November 2024

124

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