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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

306

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Theoretical and Computational Chemistry

Working Paper

Analytical Derivatives of the Individual State Energies in Ensemble Density Functional Theory Method: II. Implementation on Graphical Processing Units (GPUs)

Fang Liu, Michael Filatov, Todd J. Martínez

Version 1 posted 12 April 2019

725

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5

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Materials Science

Working Paper

Quantifying Triplet State Formation in Zinc Dipyrrin Complexes

Norah Z. Alqahtani, Toni G. Blevins, Catherine McCusker

Version 1 posted 30 August 2019

518

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Theoretical and Computational Chemistry

Working Paper

Exploring the effects of mutagenesis on FusionRed using excited state QM/MM dynamics and classical force field simulations

Ashlyn Murphy, Mark Hix, Alice Walker

Version 1 posted 30 December 2022

158

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Materials Chemistry

Working Paper

Photo-excited Intramolecular Charge Transfer In Dye Sensitizers : Predictive In-silico Screening for Dye Sensitized Solar Cell Devices

Kalyani Chordiya, Ehesan Ali, Mousumi Upadhyay Kahaly

Version 1 posted 08 October 2021

212

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Physical Chemistry

Working Paper

Electronic Relaxation Mechanism of 9-Methyl-2,6-Diaminopurine and 2,6-Diaminopurine-2’-Deoxyribose in Solution

Luis A. Ortiz-Rodríguez, Naishka E. Caldero-Rodríguez, Sourav K. Seth, Karitza Díaz-González, Carlos Crespo-Hernández

Version 1 posted 03 October 2023

109

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Theoretical and Computational Chemistry

Working Paper

Photoinduced bond oscillations in ironpentacarbonylFe(CO)5 give delayed, synchronous bursts of carbonmonoxide(CO) release

Ambar Banerjee, Michael R. Coates, Markus Kowalewski, Hampus Wikmark, Raphael M. Jay, Philippe Wernet, Michael Odelius

Version 2 posted 12 July 2021

383

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Materials Chemistry

Working Paper

Dynamics of Electron–Hole Coulomb Attractive Energy and Dipole Moment of Hot Excitons in Donor–Acceptor Polymers

Fabian Bauch, Chuan-Ding Dong, Stefan Schumacher

Version 1 posted 20 September 2023

162

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Organic Chemistry

Working Paper

1,2,3-Tri(9-anthryl)benzene. Photophysical Properties and Solid State Intermolecular Interactions of Radially Arranged, Congested Aromatic π-Planes

Tomohiko Nishiuchi, Hikaru Sotome, Kazuto Shimizu, Hiroshi Miyasaka, Takashi Kubo

Version 1 posted 12 November 2021

282

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Theoretical and Computational Chemistry

Working Paper

Simulations of DNA-coordinated light emission vs. intramolecular electron transfer: electron donor-acceptor systems with benzo[a]pyrene derivatives

Widana Kaushalya, Alice Walker

Version 1 posted 30 August 2023

57

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13 results in Excited State Dynamics in Keywords: Excited State Dynamics

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

Analytical Derivatives of the Individual State Energies in Ensemble Density Functional Theory Method: II. Implementation on Graphical Processing Units (GPUs)

Quantifying Triplet State Formation in Zinc Dipyrrin Complexes

Exploring the effects of mutagenesis on FusionRed using excited state QM/MM dynamics and classical force field simulations

Photo-excited Intramolecular Charge Transfer In Dye Sensitizers : Predictive In-silico Screening for Dye Sensitized Solar Cell Devices

Electronic Relaxation Mechanism of 9-Methyl-2,6-Diaminopurine and 2,6-Diaminopurine-2’-Deoxyribose in Solution

Photoinduced bond oscillations in ironpentacarbonylFe(CO)5 give delayed, synchronous bursts of carbonmonoxide(CO) release

Dynamics of Electron–Hole Coulomb Attractive Energy and Dipole Moment of Hot Excitons in Donor–Acceptor Polymers

1,2,3-Tri(9-anthryl)benzene. Photophysical Properties and Solid State Intermolecular Interactions of Radially Arranged, Congested Aromatic π-Planes

Simulations of DNA-coordinated light emission vs. intramolecular electron transfer: electron donor-acceptor systems with benzo[a]pyrene derivatives

13 results in Keywords: Excited State Dynamics