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Theoretical and Computational Chemistry

Working Paper

Multi-Solvent Graph Neural Network for Reduction Potential Prediction across the Chemical Space

Rostislav Fedorov, Anastasiia Nihei, Ganna Gryn'ova

Version 1 posted 26 June 2025

70

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Theoretical and Computational Chemistry

Working Paper

An Efficient Multilayer Approach to Model DNA-Based Nano-Biosensors

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

Version 1 posted 22 September 2022

176

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Catalysis

Working Paper

Method to Predict Reagents in Iridium-Based Photoredox Catalysis

Antoine Juneau, Taylor O. Hope, Jason Malenfant, Mihai Mesko, Jacob A. Mcneill, Mathieu Frenette

Version 1 posted 07 October 2020

1,072

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1

Citations

Theoretical and Computational Chemistry

Working Paper

Accurate, Automated Density Functional Theory for Complex Molecules Using On-the-fly Error Correction

Samuel Blau, Evan Walter Clark Spotte-Smith, Brandon Wood, Shyam Dwaraknath, Kristin Persson

Version 1 posted 12 October 2020

1,155

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7

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Biological and Medicinal Chemistry

Working Paper

Selective, Modular Probes for Thioredoxins Enabled by Rational Tuning of a Unique Disulfide Structure Motif

Jan Felber, Lukas Zeisel, Lena Poczka, Karoline Scholzen, Sander Busker, Martin S. Maier, Ulrike Theisen, Christina Brandstädter, Katja Becker, Elias Arnér, Julia Thorn-Seshold, Oliver Thorn-Seshold

Version 1 posted 24 March 2021

784

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Theoretical and Computational Chemistry

Working Paper

Prediction of Redox Power for Photocatalysts: Synergistic Combination of DFT and Machine Learning

Péter Pál Fehér, Ádám Madarász, András Stirling

Version 1 posted 09 March 2023

550

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Inorganic Chemistry

Working Paper

Charge and Solvent Effects on the Redox Behavior of Vanadyl Salen-Crown Complexes

Hien Nguyen, Harry Morgan, Teera Chantarojsiri, Tyler Kerr, Jenny Yang, Anastassia Alexandrova, Nadia Leonard

Version 1 posted 03 February 2023

380

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Theoretical and Computational Chemistry

Working Paper

MoBioTools: A Toolkit to Setup QM/MM Calculations

Gustavo Cárdenas, Jesús Lucia-Tamudo, Henar Mateo-delaFuente, Vito F. Palmisano, Nuria Anguita-Ortiz, Lorena Ruano, Álvaro Pérez-Barcia, Sergio Díaz-Tendero, Marcos Mandado, Juan Jose Nogueira

Version 1 posted 11 May 2022

1,375

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2

Citations

Refine Search

8 results in reduction potential in Keywords: reduction potential

Multi-Solvent Graph Neural Network for Reduction Potential Prediction across the Chemical Space

An Efficient Multilayer Approach to Model DNA-Based Nano-Biosensors

Method to Predict Reagents in Iridium-Based Photoredox Catalysis

Accurate, Automated Density Functional Theory for Complex Molecules Using On-the-fly Error Correction

Selective, Modular Probes for Thioredoxins Enabled by Rational Tuning of a Unique Disulfide Structure Motif

Prediction of Redox Power for Photocatalysts: Synergistic Combination of DFT and Machine Learning

Charge and Solvent Effects on the Redox Behavior of Vanadyl Salen-Crown Complexes

MoBioTools: A Toolkit to Setup QM/MM Calculations

8 results in Keywords: reduction potential