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12 results in Keywords: non-adiabatic dynamics

Theoretical and Computational Chemistry

Working Paper

Direct Non-adiabatic Simulations of the Photoinduced Charge Transfer Dynamics

Sharma Yamijala, Pengfei Huo

Version 1 posted 30 December 2020

305

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Physical Chemistry

Working Paper

Probing Competing Relaxation Pathways in Malonaldehyde with Transient X-Ray Absorption Spectroscopy

Nanna Holmgaard List, Adrian L. Dempwolff, Andreas Dreuw, Patrick Norman, Todd J. Martínez

Version 1 posted 19 February 2020

579

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Physical Chemistry

Working Paper

The Density Matrix via Few Dominant Observables: The Quantum Interference in the Isotope Effect for Atto-Pumped N2

Ksenia Komarova, Francoise Remacle, Raphael D. Levine

Version 1 posted 13 April 2021

334

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Theoretical and Computational Chemistry

Working Paper

Non-adiabatic Matsubara Dynamics and Non-adiabatic Ring Polymer Molecular Dynamics

Sutirtha N. Chowdhury, Pengfei Huo

Version 1 posted 30 December 2020

387

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Theoretical and Computational Chemistry

Working Paper

Photochemistry of thymine in solution and DNA revealed by an electrostatic embedding QM/MM combined with mixed-reference spin-flip TDDFT

Miquel Huix-Rotllant, Karno Schwinn, Vladimir Pomogaev, Maryam Farmani, Nicolas Ferre, Seunghoon Lee, Cheol Ho Choi

Version 1 posted 01 December 2022

133

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Theoretical and Computational Chemistry

Working Paper

Detailed Complementary Consistency: Wave Function Tells Particle How to Hop, Particle Tells Wave Function How to Collapse

Lei Huang, Zhecun Shi, Linjun Wang

Version 1 posted 05 April 2024

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Theoretical and Computational Chemistry

Working Paper

Ab Initio Molecular Cavity Quantum Electrodynamics Simulations Using Machine Learning Models

Deping Hu, Pengfei Huo

Version 1 posted 02 February 2023

205

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Theoretical and Computational Chemistry

Working Paper

Nonadiabatic dynamics with classical trajectories: The problem of an initial coherent superposition of electronic states.

Evaristo Villaseco Arribas, Neepa Maitra, Federica Agostini

Version 1 posted 31 October 2023

253

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Theoretical and Computational Chemistry

Working Paper

Calculation of quasi-diabatic states within the DFT/MRCI(2) framework: the QD-DFT/MRCI(2) method

Simon Neville, Michael Schuurman

Version 1 posted 09 April 2024

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Physical Chemistry

Working Paper

Density matrix via few dominant observables for the ultrafast non-radiative decay in pyrazine

Ksenia Komarova

Version 1 posted 31 October 2022

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12 results in non-adiabatic dynamics in Keywords: non-adiabatic dynamics

Direct Non-adiabatic Simulations of the Photoinduced Charge Transfer Dynamics

Probing Competing Relaxation Pathways in Malonaldehyde with Transient X-Ray Absorption Spectroscopy

The Density Matrix via Few Dominant Observables: The Quantum Interference in the Isotope Effect for Atto-Pumped N2

Non-adiabatic Matsubara Dynamics and Non-adiabatic Ring Polymer Molecular Dynamics

Photochemistry of thymine in solution and DNA revealed by an electrostatic embedding QM/MM combined with mixed-reference spin-flip TDDFT

Detailed Complementary Consistency: Wave Function Tells Particle How to Hop, Particle Tells Wave Function How to Collapse

Ab Initio Molecular Cavity Quantum Electrodynamics Simulations Using Machine Learning Models

Nonadiabatic dynamics with classical trajectories: The problem of an initial coherent superposition of electronic states.

Calculation of quasi-diabatic states within the DFT/MRCI(2) framework: the QD-DFT/MRCI(2) method

Density matrix via few dominant observables for the ultrafast non-radiative decay in pyrazine

12 results in Keywords: non-adiabatic dynamics