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Theoretical and Computational Chemistry

Working Paper

Branching Corrected Mean Field Method for Nonadiabatic Dynamics

Jiabo Xu, Linjun Wang

Version 1 posted 19 August 2020

388

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Theoretical and Computational Chemistry

Working Paper

Identification of Important Normal Modes in Nonadiabatic Dynamics Simulations by Coherence, Correlation, and Frequency Analyses

Sebastian Mai, Leticia Gonzalez

Version 1 posted 30 September 2019

636

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1

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Physical Chemistry

Review

Ultrafast Events in Electrocyclic Ring-Opening Reactions

Yusong Liu, Rui Xu, David Sanchez, Todd Martinez, Thomas Wolf

Version 1 posted 21 October 2024

161

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Theoretical and Computational Chemistry

Working Paper

Assessing Nonadiabatic Dynamics Methods in Long Timescales

SAIKAT MUKHERJEE, Yorick Lassmann, Rafael S. Mattos, Baptiste Demoulin, Basile F. E. Curchod, Mario Barbatti

Version 1 posted 30 September 2024

177

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Theoretical and Computational Chemistry

Working Paper

Exact Factorization of the Photon-Electron-Nuclear Wavefunction: Formulation and Coupled-Trajectory Dynamics

Eduarda Sangiogo Gil, David Lauvergnat, Federica Agostini

Version 2 posted 21 June 2024

271

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Theoretical and Computational Chemistry

Working Paper

Machine learning photodynamics beyond the Frenkel exciton model: Intermolecular vibrations trigger ultrafast singlet fission in pentacene crystal

Zhendong Li, Federico Hernández, Christian Salguero, Steven Lopez, Rachel Crespo-Otero, Jingbai Li

Version 1 posted 22 April 2024

348

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Theoretical and Computational Chemistry

Working Paper

Can range-separated functionals be optimally tuned to predict spectra and excited state dynamics in photoactive iron complexes?

Olga Bokareva, Patrick Zobel, Ayla Kruse, Omar Baig, Stefan Lochbrunner, Leticia Gonzalez, Oliver Kühn, Sergey Bokarev

Version 1 posted 05 July 2022

268

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1

Citations

Theoretical and Computational Chemistry

Working Paper

Excitonic Approach for Nonadiabatic Dynamics: Extending Beyond the Frenkel Exciton Model

Eduarda Sangiogo Gil, Andrea Giustini, Davide Accomasso, Giovanni Granucci

Version 1 posted 09 July 2024

220

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Theoretical and Computational Chemistry

Working Paper

SHARC meets TEQUILA: Mixed Quantum-Classical Dynamics on a Quantum Computer using a Hybrid Quantum-Classical Algorithm

Eduarda Sangiogo Gil, Markus Oppel, Jakob S. Kottmann, Leticia González

Version 1 posted 29 July 2024

395

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Theoretical and Computational Chemistry

Working Paper

Forecasting Nonadiabatic Dynamics using Hybrid Convolutional Neural Network/Long Short-Term Memory Network

Daxin Wu, Zhubin Hu, Jiebo Li, Xiang Sun

Version 1 posted 12 October 2021

356

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Refine Search

27 results in Nonadiabatic Dynamics in Keywords: Nonadiabatic Dynamics

Branching Corrected Mean Field Method for Nonadiabatic Dynamics

Identification of Important Normal Modes in Nonadiabatic Dynamics Simulations by Coherence, Correlation, and Frequency Analyses

Ultrafast Events in Electrocyclic Ring-Opening Reactions

Assessing Nonadiabatic Dynamics Methods in Long Timescales

Exact Factorization of the Photon-Electron-Nuclear Wavefunction: Formulation and Coupled-Trajectory Dynamics

Machine learning photodynamics beyond the Frenkel exciton model: Intermolecular vibrations trigger ultrafast singlet fission in pentacene crystal

Can range-separated functionals be optimally tuned to predict spectra and excited state dynamics in photoactive iron complexes?

Excitonic Approach for Nonadiabatic Dynamics: Extending Beyond the Frenkel Exciton Model

SHARC meets TEQUILA: Mixed Quantum-Classical Dynamics on a Quantum Computer using a Hybrid Quantum-Classical Algorithm

Forecasting Nonadiabatic Dynamics using Hybrid Convolutional Neural Network/Long Short-Term Memory Network

27 results in Keywords: Nonadiabatic Dynamics