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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

615

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1

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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

371

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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

360

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Physical Chemistry

Working Paper

Conical intersection and coherent vibrational dynamics in alkyl iodides captured by attosecond transient absorption spectroscopy

Kristina Chang, Han Wang, Sonia Marggi Poullain, Jesus Gonzalez-Vazquez, Luis Banares, David Prendergast, Daniel Neumark, Stephen Leone

Version 1 posted 23 February 2022

407

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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

345

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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

249

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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

130

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Theoretical and Computational Chemistry

Working Paper

Ultrafast Photo-Controlled Rotation in Molecular Motor Investigated by Machine Learning-Based Nonadiabatic Dynamics Simulations

Haoyang Xu, Boyuan Zhang, Yuanda Tao, Weijia Xu, Bo Hu, Feng Yan, Jin Wen

Version 1 posted 13 June 2023

136

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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

309

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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

178

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17 results in Nonadiabatic dynamics in Keywords: Nonadiabatic dynamics

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

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

Branching Corrected Mean Field Method for Nonadiabatic Dynamics

Conical intersection and coherent vibrational dynamics in alkyl iodides captured by attosecond transient absorption spectroscopy

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

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

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

Ultrafast Photo-Controlled Rotation in Molecular Motor Investigated by Machine Learning-Based Nonadiabatic Dynamics Simulations

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

Weak Dewar bond modulates protonated azaindole photodynamics

17 results in Keywords: Nonadiabatic dynamics