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Theoretical and Computational Chemistry

Working Paper

Ultrafast spin crossover photochemical mechanism in [Fe(2,2'−bipyridine)3]2+ revealed by quantum dynamics

Marc Alias-Rodriguez, Swarnendu Bhattacharyya, Miquel Huix-Rotllant

Version 2 posted 10 March 2023

277

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1

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Physical Chemistry

Working Paper

Dynamics and Spectroscopy of Molecular Ensembles in a Lossy Microcavity

Inga Ulusoy, Oriol Vendrell

Version 2 posted 03 July 2020

516

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Physical Chemistry

Working Paper

Multiphoton Excitation of Organic Molecules in a Cavity – Superradiance as a Measure of Coherence

Inga Ulusoy, Johana A. Gomez, Oriol Vendrell

Version 1 posted 23 October 2020

329

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Physical Chemistry

Working Paper

Quasi Diabatic Propagation Scheme for Direct Simulation of Proton-Coupled Electron Transfer Reaction

Farnaz A. Shakib, Pengfei Huo

Version 1 posted 04 January 2019

704

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Physical Chemistry

Working Paper

Mapping Electronic Decoherence Pathways in Molecules

Ignacio Gustin, Chang Kim, David McCamant, Ignacio Franco

Version 2 posted 14 November 2023

268

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Theoretical and Computational Chemistry

Working Paper

TD-DMRG coupled with n-mode representation potentials for the excited state radiationless decay rate: formalism and application to azulene

Jiajun Ren, Yuanheng Wang, Weitang Li, Tong Jiang, Zhigang Shuai

Version 1 posted 17 August 2021

346

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Physical Chemistry

Working Paper

A Fragment Diabatization Linear Vibronic Coupling Model for Quantum Dynamics of Multichromophoric Systems: Population of the Charge Transfer State in the Photoexcited Guanine Cytosine Pair

James Green, Martha Yaghoubi Jouybari, Haritha Asha, Fabrizio Santoro, Roberto Improta

Version 1 posted 28 April 2021

338

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Theoretical and Computational Chemistry

Working Paper

Reaction dynamics of Diels-Alder reactions from machine learned potentials

Tom Young, Tristan Johnston-Wood, Hanwen Zhang, Fernanda Duarte

Version 1 posted 23 June 2022

579

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Physical Chemistry

Working Paper

Molecular Polaritons Generated from Strong Coupling between CdSe Nanoplatelets and a Dielectric Optical Cavity

Liangyu Qiu, Arkajit Mandal, Ovishek Morshed, Mahilet T. Meidenbauer, William Girten, Pengfei Huo, A. Nickolas Vamivakas, Todd D. Krauss

Version 2 posted 12 April 2021

635

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Theoretical and Computational Chemistry

Working Paper

Polariton Mediated Electron Transfer via Cavity Quantum Electrodynamics

Arkajit Mandal, Todd D. Krauss, Pengfei Huo

Version 1 posted 16 March 2020

803

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22 results in Quantum dynamics in Keywords: Quantum dynamics

Ultrafast spin crossover photochemical mechanism in [Fe(2,2'−bipyridine)3]2+ revealed by quantum dynamics

Dynamics and Spectroscopy of Molecular Ensembles in a Lossy Microcavity

Multiphoton Excitation of Organic Molecules in a Cavity – Superradiance as a Measure of Coherence

Quasi Diabatic Propagation Scheme for Direct Simulation of Proton-Coupled Electron Transfer Reaction

Mapping Electronic Decoherence Pathways in Molecules

TD-DMRG coupled with n-mode representation potentials for the excited state radiationless decay rate: formalism and application to azulene

A Fragment Diabatization Linear Vibronic Coupling Model for Quantum Dynamics of Multichromophoric Systems: Population of the Charge Transfer State in the Photoexcited Guanine Cytosine Pair

Reaction dynamics of Diels-Alder reactions from machine learned potentials

Molecular Polaritons Generated from Strong Coupling between CdSe Nanoplatelets and a Dielectric Optical Cavity

Polariton Mediated Electron Transfer via Cavity Quantum Electrodynamics

22 results in Keywords: Quantum dynamics