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Theoretical and Computational Chemistry

Working Paper

Simulating the Excited-State Dynamics of Polaritons with Ab Initio Multiple Spawning

Bhaskar Rana, Edward G. Hohenstein, Todd J. Martínez

Version 1 posted 05 October 2023

460

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Theoretical and Computational Chemistry

Working Paper

Quantum-classical simulations reveal the photoisomerization mechanism of a prototypical first-generation rotary motor

Davide Accomasso, Joanna Jankowska

Version 1 posted 22 July 2024

160

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Theoretical and Computational Chemistry

Working Paper

Computational Screening of Photodynamics of Transition-Metal Complexes

Nóra Kovács, Patrick Zobel

Version 1 posted 03 October 2023

144

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Physical Chemistry

Working Paper

Different photo-dissociation mechanisms in Fe(CO)5 and Cr(CO)6 evidenced with femtosecond valence photoelectron spectroscopy and excited-state molecular dynamics simulations

Henning Schröder, Michael Coates, Raphael Jay, Ambar Banerjee, Nomi Sorgenfrei, Christian Weniger, Rolf Mitzner, Alexander Föhlisch, Michael Odelius, Philippe Wernet

Version 1 posted 12 July 2024

135

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1

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Physical Chemistry

Working Paper

Excited-State Dynamics in the RNA Nucleotide Uridine 5’-Monophosphate Investigated by Femtosecond Broadband Transient Absorption Spectroscopy

Matthew M. Brister, Carlos Crespo-Hernández

Version 1 posted 19 March 2019

849

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Theoretical and Computational Chemistry

Working Paper

Machine learning the Hohenberg-Kohn map to molecular excited states

Yuanming Bai, Leslie Vogt-Maranto, Mark Tuckerman, William Glover

Version 1 posted 19 September 2022

348

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Theoretical and Computational Chemistry

Working Paper

INAQS, a generic interface for non-adiabatic QM/MM dynamics: Design, implementation, and validation for GROMACS/Q-CHEM simulations

Vale Cofer-Shabica, Maximilian Menger, Qi Ou, Yihan Shao, Joseph Subotnik, Shirin Faraji

Version 1 posted 02 March 2022

191

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1

Citations

Physical Chemistry

Working Paper

Simulation of Ultrafast Excited-State Dynamics in Fe(II) Complexes: Assessment of Electronic Structure Descriptions

Mátyás Pápai

Version 1 posted 18 September 2024

435

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Refine Search

8 results in excited-state dynamics in Keywords: excited-state dynamics

Simulating the Excited-State Dynamics of Polaritons with Ab Initio Multiple Spawning

Quantum-classical simulations reveal the photoisomerization mechanism of a prototypical first-generation rotary motor

Computational Screening of Photodynamics of Transition-Metal Complexes

Different photo-dissociation mechanisms in Fe(CO)5 and Cr(CO)6 evidenced with femtosecond valence photoelectron spectroscopy and excited-state molecular dynamics simulations

Excited-State Dynamics in the RNA Nucleotide Uridine 5’-Monophosphate Investigated by Femtosecond Broadband Transient Absorption Spectroscopy

Machine learning the Hohenberg-Kohn map to molecular excited states

INAQS, a generic interface for non-adiabatic QM/MM dynamics: Design, implementation, and validation for GROMACS/Q-CHEM simulations

Simulation of Ultrafast Excited-State Dynamics in Fe(II) Complexes: Assessment of Electronic Structure Descriptions

8 results in Keywords: excited-state dynamics