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nonadiabatic molecular dynamics

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3 results in Keywords: nonadiabatic molecular dynamics

Theoretical and Computational Chemistry

SpaiNN: Equivariant Message Passing for Excited-State Nonadiabatic Molecular Dynamics

Sascha Mausenberger, Carolin Müller, Alexandre Tkatchenko, Philipp Marquetand, Leticia González, Julia Westermayr

Version 1 posted 24 June 2024

426

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Materials Chemistry

Dynamics of Electron–Hole Coulomb Attractive Energy and Dipole Moment of Hot Excitons in Donor–Acceptor Polymers

Fabian Bauch, Chuan-Ding Dong, Stefan Schumacher

Version 1 posted 20 September 2023

214

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Unidirectional molecular rotary motor with remotely-switchable rotation direction

Kamil Szychta, Joanna Jankowska

Version 1 posted 08 October 2024

72

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