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6 results in Keywords: nonadiabatic

Theoretical and Computational Chemistry

Working Paper

On-the-Fly Nonadiabatic Dynamics of Caffeic Acid Sunscreen Compound

Xu Kang, Yifei Zhu, Juanjuan Zhang, Chao Xu, Zhenggang Lan

Version 1 posted 17 November 2022

136

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Theoretical and Computational Chemistry

Working Paper

Ultrafast Hot Exciton Nonadiabatic Excited-State Dynamics in Green Fluorescent Protein Chromophore Analogue

Bittu Lama, Manabendra Sarma

Version 1 posted 01 December 2023

155

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Theoretical and Computational Chemistry

Working Paper

Heavy-Atom Quantum Tunnelling in Spin Crossovers of Nitrenes

Eric R. Heller, Jeremy O. Richardson

Version 1 posted 04 May 2022

283

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Theoretical and Computational Chemistry

Working Paper

Parametrically Managed Activation Function for a Fitting a Neural Network Potential with Physical Behavior Enforced by a Low-Dimensional Potential

Farideh Badichi Akher, Yinan Shu, Zoltan Varga, Suman Bhaumik, Donald Truhlar

Version 2 posted 27 April 2023

362

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Theoretical and Computational Chemistry

Working Paper

Spin crossover of thiophosgene via multidimensional heavy-atom quantum tunneling

Eric R. Heller, Jeremy O. Richardson

Version 1 posted 24 September 2021

161

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Theoretical and Computational Chemistry

Working Paper

Optimality Conditions of Minimum Energy Crossing Point

kun liu, yuxue li, jingbo zhang, yue lu, bin wang

Version 1 posted 20 May 2019

936

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6 results in nonadiabatic in Keywords: nonadiabatic

On-the-Fly Nonadiabatic Dynamics of Caffeic Acid Sunscreen Compound

Ultrafast Hot Exciton Nonadiabatic Excited-State Dynamics in Green Fluorescent Protein Chromophore Analogue

Heavy-Atom Quantum Tunnelling in Spin Crossovers of Nitrenes

Parametrically Managed Activation Function for a Fitting a Neural Network Potential with Physical Behavior Enforced by a Low-Dimensional Potential

Spin crossover of thiophosgene via multidimensional heavy-atom quantum tunneling

Optimality Conditions of Minimum Energy Crossing Point

6 results in Keywords: nonadiabatic