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Theoretical and Computational Chemistry

Working Paper

Excited State Tracking During the Relaxation of Coordination Compounds

Juan Sanz García, Martial Boggio-Pasqua, Ilaria Ciofini, Marco Campetella

Version 1 posted 12 December 2018

861

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Theoretical and Computational Chemistry

Working Paper

Predicting Carbonyl Excitation Energies Efficiently Using EOM-CC Trends

Keiran Rowell, Scott Kable, Meredith J. T. Jordan

Version 2 posted 11 September 2020

357

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Theoretical and Computational Chemistry

Working Paper

Computational Study of Absorption Spectra of Eumelanin Constituents: Key Role of Oxidized Species in the Red Edge Absorption

Gerard Riesco, Aleix Casademont, Lluís Blancafort

Version 1 posted 13 March 2019

775

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Physical Chemistry

Working Paper

Antioxidant and UV-radiation absorption activity of aaptamine derivatives – Potential application for natural organic sunscreens

Thi Le Anh Nguyen, Thi Hoai Nam Doan, Dinh Hieu Truong, Nguyen Thi Ai Nhung, Duong Tuan Quang, Dorra Khiri, Florent Louis, Abderrahman El Bakali, Sonia Taamalli, Duy Quang Dao

Version 2 posted 27 May 2021

448

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Physical Chemistry

Working Paper

Modelling Molecular Emitters in Organic Light Emitting Diodes with the Quantum Mechanical Bespoke Force Field

Lupeng Yang, Joshua Horton, Michael C. Payne, Thomas Penfold, Daniel Cole

Version 1 posted 03 February 2021

465

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Physical Chemistry

Working Paper

Aggregation-Induced Emission: A Challenge for Computational Chemistry. the Example of TPA-BMO.

Laure de Thieulloy, Laura Le Bras, Benoît Zumer, Claire Lemarchand, Nicolas Pineau, Carlo Adamo, Aurélie Perrier

Version 1 posted 25 March 2021

483

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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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Physical Chemistry

Working Paper

Efficient Charge Generation Via Hole Transfer in Dilute Organic Donor-Fullerene Blends

Yin Song, Alexander Schubert, Xiao Liu, Srijana Bhandari, Stephen R. Forrest, Barry D. Dunietz, Eitan Geva, Jennifer P. Ogilvie

Version 1 posted 13 December 2019

669

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Theoretical and Computational Chemistry

Working Paper

Exciton states of azobenzene aggregates: A first-principles study

Evgenii Titov, Alkit Beqiraj

Version 1 posted 13 December 2022

150

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Theoretical and Computational Chemistry

Working Paper

Effect of conformational disorder on exciton states of an azobenzene aggregate

Evgenii Titov

Version 1 posted 06 June 2022

213

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Refine Search

32 results in TD-DFT in Keywords: TD-DFT

Excited State Tracking During the Relaxation of Coordination Compounds

Predicting Carbonyl Excitation Energies Efficiently Using EOM-CC Trends

Computational Study of Absorption Spectra of Eumelanin Constituents: Key Role of Oxidized Species in the Red Edge Absorption

Antioxidant and UV-radiation absorption activity of aaptamine derivatives – Potential application for natural organic sunscreens

Modelling Molecular Emitters in Organic Light Emitting Diodes with the Quantum Mechanical Bespoke Force Field

Aggregation-Induced Emission: A Challenge for Computational Chemistry. the Example of TPA-BMO.

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

Efficient Charge Generation Via Hole Transfer in Dilute Organic Donor-Fullerene Blends

Exciton states of azobenzene aggregates: A first-principles study

Effect of conformational disorder on exciton states of an azobenzene aggregate

32 results in Keywords: TD-DFT