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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

577

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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

Combining state-of-the-art quantum chemistry and machine learning make gold standard potential energy surfaces accessible for medium-sized molecules

Apurba Nandi, Peter R. Nagy

Version 1 posted 12 December 2023

149

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Theoretical and Computational Chemistry

Working Paper

Generalized Nonequilibrium Fermi’s Golden Rule and Its Semiclassical Approximations for Electronic Transitions between Multiple States

Xiang Sun, Xiaofang Zhang, Zengkui Liu

Version 1 posted 05 October 2023

222

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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

276

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1

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Theoretical and Computational Chemistry

Working Paper

Speeding up quantum dissipative dynamics of open systems with kernel methods

Arif Ullah, Pavlo O. Dral

Version 2 posted 27 September 2021

453

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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

260

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Theoretical and Computational Chemistry

Working Paper

Nonadiabatic quantum dynamics of the coherent excited state intramolecular proton transfer of 10-hydroxybenzo[h]quinoline

David Picconi

Version 1 posted 03 September 2021

281

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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

634

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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

702

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21 results in Quantum dynamics in Keywords: Quantum dynamics

Reaction dynamics of Diels-Alder reactions from machine learned potentials

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

Combining state-of-the-art quantum chemistry and machine learning make gold standard potential energy surfaces accessible for medium-sized molecules

Generalized Nonequilibrium Fermi’s Golden Rule and Its Semiclassical Approximations for Electronic Transitions between Multiple States

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

Speeding up quantum dissipative dynamics of open systems with kernel methods

Mapping Electronic Decoherence Pathways in Molecules

Nonadiabatic quantum dynamics of the coherent excited state intramolecular proton transfer of 10-hydroxybenzo[h]quinoline

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

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

21 results in Keywords: Quantum dynamics