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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

760

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5

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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

197

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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

731

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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

134

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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

73

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Physical Chemistry

Working Paper

Excited-State Reaction Dynamics of the Radical Anions Revealed by the Novel Time-Resolved Photofragment Depletion Spectroscopy

Sejun An, Sang Kyu Kim

Version 1 posted 11 September 2024

51

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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

217

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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

121

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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

840

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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

326

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14 results in Excited State Dynamics in Keywords: Excited State Dynamics

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

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

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

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

Excited-State Reaction Dynamics of the Radical Anions Revealed by the Novel Time-Resolved Photofragment Depletion Spectroscopy

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

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

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

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

14 results in Keywords: Excited State Dynamics