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Theoretical and Computational Chemistry

Working Paper

Intramolecular and Intermolecular Hole Delocalization Rules the Reducer Character of Isolated Nucleobases and Homogeneous Single-Stranded DNA

Jesús Lucia-Tamudo, Sergio Díaz-Tendero, Juan Jose Nogueira

Version 1 posted 24 February 2023

106

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Energy

Working Paper

Short and Long-Range Electron Transfer Compete to Determine Free-Charge Yield in Organic Semiconductors

Joshua M. Carr, Taylor G. Allen, Bryon W. Larson, Iryna G. Davydenko, Raghunath R. Dasari, Stephen Barlow, Seth R. Marder, Obadiah G. Reid, Garry Rumbles

Version 2 posted 18 August 2021

576

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Catalysis

Working Paper

Electrochemical Properties and Local Structure of the TEMPO/TEMPO+ Redox Pair in Ionic Liquids

Kateryna Goloviznina, Mathieu Salanne

Version 1 posted 17 October 2022

205

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Inorganic Chemistry

Working Paper

Applications of the Marcus cross relation to inner sphere O2 reduction: Implications in Small-Molecule Activation

David Lacy

Version 4 posted 30 July 2019

1,012

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Physical Chemistry

Working Paper

Efficient analytical gradients of property-based diabatic states: Geometry optimizations for localized holes

Amiel Paz, William Glover

Version 1 posted 15 March 2023

141

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Theoretical and Computational Chemistry

Working Paper

One-Electron Oxidation Potentials and Hole Delocalization in Heterogeneous Single-Stranded DNA

Jesús Lucia-Tamudo, Manuel Alcamí, Sergio Díaz-Tendero, Juan José Nogueira

Version 1 posted 20 June 2023

88

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Materials Chemistry

Working Paper

On the Effect of Donor Strength on the Photoluminescence Performance in Mono-substituted N-Donor Triarylmethyl Radicals

Mona Arnold, Lars Ross, Philipp Thielert, Francisca de Almeida Neno Bartley, Julia Zolg, Florian Bartsch, Ludwig Kibler, Sabine Richert, Christoph Bannwarth, Alexander Kühne

Version 3 posted 20 February 2024

542

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Theoretical and Computational Chemistry

Working Paper

Electron transfer in TEMPO-based organic radical batteries governed by electronic coupling

Souvik Mitra, Clara Zens, Stephan Kupfer, Diddo Diddens

Version 1 posted 26 June 2023

109

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Theoretical and Computational Chemistry

Working Paper

Computation of Oxidation Potentials of Solvated Nucleobases by Static and Dynamic Multilayer Approaches

Jesús Lucia-Tamudo, Gustavo Cárdenas, Nuria Anguita-Ortiz, Sergio Díaz-Tendero, Juan J. Nogueira

Version 1 posted 12 January 2022

269

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Theoretical and Computational Chemistry

Working Paper

Electron Transfer of Functionalised Quinones in Acetonitrile

Tzu-Yao Hsu, Roxanne Berthin, Alessandra Serva, Kyle Reeves, Mathieu Salanne, Guillaume Jeanmairet

Version 1 posted 13 June 2022

195

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16 results in Marcus Theory in Keywords: Marcus Theory

Intramolecular and Intermolecular Hole Delocalization Rules the Reducer Character of Isolated Nucleobases and Homogeneous Single-Stranded DNA

Short and Long-Range Electron Transfer Compete to Determine Free-Charge Yield in Organic Semiconductors

Electrochemical Properties and Local Structure of the TEMPO/TEMPO+ Redox Pair in Ionic Liquids

Applications of the Marcus cross relation to inner sphere O2 reduction: Implications in Small-Molecule Activation

Efficient analytical gradients of property-based diabatic states: Geometry optimizations for localized holes

One-Electron Oxidation Potentials and Hole Delocalization in Heterogeneous Single-Stranded DNA

On the Effect of Donor Strength on the Photoluminescence Performance in Mono-substituted N-Donor Triarylmethyl Radicals

Electron transfer in TEMPO-based organic radical batteries governed by electronic coupling

Computation of Oxidation Potentials of Solvated Nucleobases by Static and Dynamic Multilayer Approaches

Electron Transfer of Functionalised Quinones in Acetonitrile

16 results in Keywords: Marcus Theory