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Theoretical and Computational Chemistry

Working Paper

Simulation of Excitation by Sunlight in Mixed Quantum-Classical Dynamics

Mario Barbatti

Version 2 posted 15 May 2020

752

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1

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Theoretical and Computational Chemistry

Working Paper

A Natural Orbital Branching Scheme for Time Dependent Density Functional Theory Nonadiabatic Simulations

Lin-Wang Wang

Version 1 posted 14 July 2020

357

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Theoretical and Computational Chemistry

Working Paper

The Role of Double Excitations in Exciton Dynamics of Multiazobenzenes: Trisazobenzenophane as a Test Case

Evgenii Titov

Version 1 posted 30 May 2024

121

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Theoretical and Computational Chemistry

Working Paper

The Development of the QM/MM Interface and Its Application for the on-the-fly QM/MM Nonadiabatic Dynamics in JADE Package: Theory, Implementation and Applications

Haiyi Huang, Jiawei Peng, Feng Long Gu, Zhenggang Lan, Chao Xu

Version 1 posted 18 March 2024

231

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Theoretical and Computational Chemistry

Working Paper

The Spectral Fingerprint of Excited-State Energy Transfer in Dendrimers through Polarization-Sensitive Transient-Absorption Pump-Probe Signals: On-the-Fly Nonadiabatic Dynamics Simulations

Deping Hu, Jiawei Peng, Lipeng Chen, Maxim Gelin, Zhenggang Lan

Version 1 posted 12 August 2021

275

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Theoretical and Computational Chemistry

Working Paper

Nonadiabatic dynamics with spin-flip versus linear-response time-dependent density functional theory: A case study for the protonated Schiff base C5H6NH2+

Xing Zhang, John Herbert

Version 1 posted 08 July 2021

253

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Materials Chemistry

Working Paper

Ultrafast 3MLCT quenching and vibrational coherence: excited-state dynamics of the first-discovered Fe(II)-carbene sensitiser resolved

Mátyás Pápai, Tamás Rozgonyi, György Vankó

Version 1 posted 27 September 2023

199

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Theoretical and Computational Chemistry

Working Paper

Nonadiabatic photodynamics of amantadine and cyanoadamantane cations: Departure from the energy gap law?

Bonasree Roy, Evgenii Titov, Peter Saalfrank

Version 1 posted 25 March 2024

157

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Theoretical and Computational Chemistry

Working Paper

Visible-Light-Induced Exciton Dynamics and Trans-to-Cis Isomerization in Azobenzene Aggregates: Insights from Surface Hopping / Semiempirical Configuration Interaction Molecular Dynamics Simulations

Evgenii Titov

Version 1 posted 04 December 2023

175

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Theoretical and Computational Chemistry

Working Paper

Charting electronic-state manifolds across molecules with multi-state learning and gap-driven dynamics via efficient and robust active learning

Mikołaj Martyka, Lina Zhang, Fuchun Ge, Yi-Fan Hou, Joanna Jankowska, Mario Barbatti, Pavlo O. Dral

Version 2 posted 17 September 2024

317

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24 results in surface hopping in Keywords: surface hopping

Simulation of Excitation by Sunlight in Mixed Quantum-Classical Dynamics

A Natural Orbital Branching Scheme for Time Dependent Density Functional Theory Nonadiabatic Simulations

The Role of Double Excitations in Exciton Dynamics of Multiazobenzenes: Trisazobenzenophane as a Test Case

The Development of the QM/MM Interface and Its Application for the on-the-fly QM/MM Nonadiabatic Dynamics in JADE Package: Theory, Implementation and Applications

The Spectral Fingerprint of Excited-State Energy Transfer in Dendrimers through Polarization-Sensitive Transient-Absorption Pump-Probe Signals: On-the-Fly Nonadiabatic Dynamics Simulations

Nonadiabatic dynamics with spin-flip versus linear-response time-dependent density functional theory: A case study for the protonated Schiff base C5H6NH2+

Ultrafast 3MLCT quenching and vibrational coherence: excited-state dynamics of the first-discovered Fe(II)-carbene sensitiser resolved

Nonadiabatic photodynamics of amantadine and cyanoadamantane cations: Departure from the energy gap law?

Visible-Light-Induced Exciton Dynamics and Trans-to-Cis Isomerization in Azobenzene Aggregates: Insights from Surface Hopping / Semiempirical Configuration Interaction Molecular Dynamics Simulations

Charting electronic-state manifolds across molecules with multi-state learning and gap-driven dynamics via efficient and robust active learning

24 results in Keywords: surface hopping