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Organic Chemistry

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Theoretical and Computational Chemistry

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non-adiabatic molecular dynamics

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5 results in Keywords: non-adiabatic molecular dynamics

Theoretical and Computational Chemistry

The “Carbonyl-Lock” Mechanism Underlying Non-Aromatic Fluorescence in Biological Matter

Gonzalo Díaz Mirón, Jonathan A. Semelak, Luca Grisanti, Alex Rodriguez, Irene Conti, Martina Stella, Nicola Seriani, Nađa Došlić, Ivan Rivalta, Marco Garavelli, Dario A. Estrin, Gabriele S. Kaminski Schierle, Mariano C. González Lebrero, Ali Hassanali, Uriel N. Morzan

Version 1 posted 18 January 2023

322

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1

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Organic Chemistry

Ring strain release and pseudo anti-aromaticities control photochemical reactivities in photoclick reactions of solvated cyclopropenones

Daniel Adrion, Waruni Karunaratne, Steven Lopez

Version 1 posted 05 December 2022

424

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Theoretical and Computational Chemistry

The Radiative Surface Hopping (RSH) algorithm: capturing fluorescence events in molecular systems within a semi-classical Non-Adiabatic Molecular Dynamics framework

Manuel Pérez-Escribano, Joanna Jankowska, Giovanni Granucci, Daniel Escudero

Version 1 posted 21 December 2022

295

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Theoretical and Computational Chemistry

Role of the Perfluoro Effect in the Selective Photochemical Isomerization of Hexafluorobenzene

Jordan Cox, Mike Kellogg, Matthew Bain, Stephen E. Bradforth, Steven Lopez

Version 3 posted 17 March 2021

459

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Theoretical and Computational Chemistry

Modeling pH-dependent biomolecular photochemistry

Elisa Pieri, Oliver Weingart, Miquel Huix-Rotllant, Vincent Ledentu, Marco Garavelli, Nicolas Ferré

Version 2 posted 16 November 2023

264

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