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Theoretical and Computational Chemistry

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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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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

In Silico Discovery of Multistep Chemistry Initiated by a Conical Intersection: The Challenging Case of Donor Acceptor Stenhouse Adducts

David M. Sanchez, Umberto Raucci, Todd J. Martínez

Version 1 posted 19 August 2021

430

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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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Theoretical and Computational Chemistry

Working Paper

Non-Kasha fluorescence of pyrene emerges from a dynamic equilibrium between excited states

Gabriel Braun, Itamar Borges Jr., Adelia A. J. Aquino, Hans Lischka, Felix Plasser, Silmar A. do Monte, Elizete Ventura, Saikat Mukherjee, Mario Barbatti

Version 1 posted 25 July 2022

288

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Physical Chemistry

Working Paper

Weak Dewar bond modulates protonated azaindole photodynamics

Ritam Mansour, Saikat Mukherjee, Max Pinheiro Jr, Jennifer A. Noble, Christophe Jouvet, Mario BARBATTI

Version 1 posted 16 March 2022

203

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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

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

455

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Theoretical and Computational Chemistry

Working Paper

Nonadiabatic Dynamics Algorithms with Only Potential Energies and Gradients: Curvature-Driven Coherent Switching with Decay of Mixing and Curvature-Driven Trajectory Surface Hopping

Yinan Shu, Linyao Zhang, Shaozeng Sun, Yudong Huang, Donald Truhlar, Xiye Chen

Version 1 posted 29 October 2021

387

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Theoretical and Computational Chemistry

Working Paper

The Principal Component Analysis of the Ring Deformation in the Nonadiabatic Surface Hopping Dynamics

Yifei Zhu, Jiawei Peng, Xu Kang, Chao Xu, Zhenggang Lan

Version 1 posted 29 June 2022

184

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28 results in Nonadiabatic dynamics in Keywords: Nonadiabatic dynamics

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

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

In Silico Discovery of Multistep Chemistry Initiated by a Conical Intersection: The Challenging Case of Donor Acceptor Stenhouse Adducts

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

Non-Kasha fluorescence of pyrene emerges from a dynamic equilibrium between excited states

Weak Dewar bond modulates protonated azaindole photodynamics

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

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

Nonadiabatic Dynamics Algorithms with Only Potential Energies and Gradients: Curvature-Driven Coherent Switching with Decay of Mixing and Curvature-Driven Trajectory Surface Hopping

The Principal Component Analysis of the Ring Deformation in the Nonadiabatic Surface Hopping Dynamics

28 results in Keywords: Nonadiabatic dynamics