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Theoretical and Computational Chemistry

Working Paper

Computational design of synthetic fluorescent nucleotides: tuning electron transfer and fluorescence competition with functionalization location of perylene tag

Solomon Yamoah Effah, Mark A. Hix, Alice Walker

Version 1 posted 02 December 2024

60

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Physical Chemistry

Working Paper

Photochemical Stability of 5-Methylcytidine Relative to Cytidine: Photophysical Insight for mRNA Therapeutic Applications

Sean J. Hoehn, Sarah E. Krul, Michael M. Pogharian, Erqian Mao, Carlos Crespo-Hernández

Version 1 posted 25 September 2023

137

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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

138

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Physical Chemistry

Working Paper

Femtosecond core-level spectroscopy reveals involvement of triplet states in the gas-phase photodissociation of Fe(CO)5

Jan Tross, Juan Arias-Martinez, Kevin Carter-Fenk, Neil Cole-Filipiak, Paul Schrader, Laura McCaslin, Martin Head-Gordon, Krupa Ramasesha

Version 4 posted 05 June 2024

891

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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

243

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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

572

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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

766

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5

Citations

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

548

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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

350

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Organic Chemistry

Working Paper

Doubly linked chiral phenanthrene oligomers for homogeneously π-extended helicenes with large effective conjugation length

Yusuke Nakakuki, Takashi Hirose, Hikaru Sotome, Min Gao, Daiki Shimizu, Ruiji Li, Jun-ya Hasegawa, Hiroshi Miyasaka, Kenji Matsuda

Version 1 posted 08 November 2021

741

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Refine Search

15 results in excited state dynamics in Keywords: excited state dynamics

Computational design of synthetic fluorescent nucleotides: tuning electron transfer and fluorescence competition with functionalization location of perylene tag

Photochemical Stability of 5-Methylcytidine Relative to Cytidine: Photophysical Insight for mRNA Therapeutic Applications

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

Femtosecond core-level spectroscopy reveals involvement of triplet states in the gas-phase photodissociation of Fe(CO)5

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

Quantifying Triplet State Formation in Zinc Dipyrrin Complexes

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

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

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

Doubly linked chiral phenanthrene oligomers for homogeneously π-extended helicenes with large effective conjugation length

15 results in Keywords: excited state dynamics