Search

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

Downloads

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

Downloads

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

Downloads

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

Downloads

Theoretical and Computational Chemistry

Working Paper

SHARP pack: A modular software for incorporating nuclear quantum effects into non-adiabatic quantum dynamic simulations in condensed phases

Dil K. Limbu, Farnaz A. Shakib

Version 1 posted 17 November 2023

132

Downloads

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

Downloads

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

Downloads

Theoretical and Computational Chemistry

Working Paper

Compacting the density matrix in quantum dynamics: Singular value decomposition of the surprisal and the dominant constraints for anharmonic systems

Ksenia Komarova, Francoise Remacle, Raphael D. Levine

Version 1 posted 27 September 2021

246

Downloads

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

Downloads

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

Downloads

Search

Refine Search

12 results in Non-adiabatic Dynamics in Keywords: Non-adiabatic Dynamics

Direct Non-adiabatic Simulations of the Photoinduced Charge Transfer Dynamics

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

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

Ab Initio Molecular Cavity Quantum Electrodynamics Simulations Using Machine Learning Models

SHARP pack: A modular software for incorporating nuclear quantum effects into non-adiabatic quantum dynamic simulations in condensed phases

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

Compacting the density matrix in quantum dynamics: Singular value decomposition of the surprisal and the dominant constraints for anharmonic systems

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

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

12 results in Keywords: Non-adiabatic Dynamics