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Theoretical and Computational Chemistry

Working Paper

On-the-fly Symmetrical Quasi-classical Dynamics with Meyer-Miller Mapping Hamiltonian for the Treatment of Nonadiabatic Dynamics at Conical Intersections

Deping Hu, Yu Xie, Jiawei Peng, Zhenggang Lan

Version 2 posted 15 April 2021

630

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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

976

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1

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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

366

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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

276

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1

Citations

Theoretical and Computational Chemistry

Working Paper

Ultrafast internal conversion without energy crossing

Saikat Mukherjee, Mario Barbatti

Version 1 posted 27 June 2022

256

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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

400

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Theoretical and Computational Chemistry

Working Paper

Preparing initial conditions for excited-state dynamics in solvated systems

Ethan Curtis, Chey Jones, Todd Martinez

Version 1 posted 15 March 2024

427

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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

318

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Physical Chemistry

Working Paper

Legion: A Platform for Gaussian Wavepacket Nonadiabatic Dynamics

Rafael Souza Mattos, Saikat Mukherjee, Mario Barbatti

Version 1 posted 04 October 2024

204

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Theoretical and Computational Chemistry

Working Paper

Accelerating Molecular Dynamics Simulations Using Socket-Based Inter-Process Communication

Matheus O. Bispo, Mario Barbatti

Version 1 posted 03 October 2024

120

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28 results in Nonadiabatic Dynamics in Keywords: Nonadiabatic Dynamics

On-the-fly Symmetrical Quasi-classical Dynamics with Meyer-Miller Mapping Hamiltonian for the Treatment of Nonadiabatic Dynamics at Conical Intersections

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

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

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

Ultrafast internal conversion without energy crossing

Branching Corrected Mean Field Method for Nonadiabatic Dynamics

Preparing initial conditions for excited-state dynamics in solvated systems

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

Legion: A Platform for Gaussian Wavepacket Nonadiabatic Dynamics

Accelerating Molecular Dynamics Simulations Using Socket-Based Inter-Process Communication

28 results in Keywords: Nonadiabatic Dynamics