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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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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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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

698

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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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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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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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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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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

78

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Physical Chemistry

Working Paper

Femtosecond core-level spectroscopy reveals signatures of transient excited states in the 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 2 posted 01 December 2023

504

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Refine Search

13 results in excited state dynamics in Keywords: excited state dynamics

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

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

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

Quantifying Triplet State Formation in Zinc Dipyrrin Complexes

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

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

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)

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

Femtosecond core-level spectroscopy reveals signatures of transient excited states in the photodissociation of Fe(CO)5

13 results in Keywords: excited state dynamics