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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

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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Physical Chemistry

Working Paper

Calculation of the ELF in the excited state with single determinant methods

Andrea Echeverri, Miguel Gallegos, Tatiana Gómez, Angél Martín Pendás, Carlos Cárdenas

Version 1 posted 19 January 2023

132

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Materials Chemistry

Working Paper

Molecular geometry and TADF photophysics: the strange case of DMAC-py-TRZ

Ettore Crovini, Rama Dhali, Dianming Sun, Tomas Matulaitis, Thomas Comerford, Alexandra Slawin, Cristina Sissa, Francesco Azzolin, Francesco Di Maiolo, Anna Painelli, Eli Zysman-Colman

Version 1 posted 07 December 2022

433

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Theoretical and Computational Chemistry

Working Paper

Time-Dependent Long-Range-Corrected Double-Hybrid Density Functionals with Spin-Component and Spin-Opposite Scaling: A Comprehensive Analysis of Singlet-Singlet and Singlet-Triplet Excitation Energies

Marcos Casanova Paez, Lars Goerigk

Version 2 posted 06 July 2021

842

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Inorganic Chemistry

Working Paper

Multiple Anti-Kasha Emissions in Transition Metal Complexes

Milena Röhrs, Daniel Escudero

Version 1 posted 11 July 2019

642

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1

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32 results in td-dft in Keywords: td-dft

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

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

Calculation of the ELF in the excited state with single determinant methods

Molecular geometry and TADF photophysics: the strange case of DMAC-py-TRZ

Time-Dependent Long-Range-Corrected Double-Hybrid Density Functionals with Spin-Component and Spin-Opposite Scaling: A Comprehensive Analysis of Singlet-Singlet and Singlet-Triplet Excitation Energies

Multiple Anti-Kasha Emissions in Transition Metal Complexes

32 results in Keywords: td-dft