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7 results in Keywords: reduction potential

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

974

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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

1,047

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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

630

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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

1,164

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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

137

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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

355

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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

322

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7 results in reduction potential in Keywords: reduction potential

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

MoBioTools: A Toolkit to Setup QM/MM Calculations

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

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

7 results in Keywords: reduction potential