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Inorganic Chemistry

Working Paper

Strongly Coupled Redox-Linked Conformational Switching at the Active Site of the Non-Heme Iron-Dependent Dioxygenase, TauD

Christopher John, Greg M. Swain, Robert P. Hausinger, Denis A. Proshlyakov

Version 1 posted 12 August 2019

519

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Theoretical and Computational Chemistry

Working Paper

Theoretical Exploration of 2,2’-Bipyridines as Electro-Active Compounds in Flow Batteries

Mariano Sánchez-Castellanos, Martha M. Flores-Leonar, Zaahel Mata-Pinzón, Humberto G. Laguna, Karl García-Ruiz, Sergio S. Rozenel, Víctor M. Ugalde-Saldívar, Rafael Moreno-Esparza, Joep J. H. Pijpers, Carlos Amador-Bedolla

Version 2 posted 24 April 2019

945

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Theoretical and Computational Chemistry

Working Paper

Predicting the Redox Potentials of Phenazine Derivatives using DFT Assisted Machine Learning

Siddharth Ghule, Soumya Dash, Sayan Bagchi, Kavita Joshi, Kumar Vanka

Version 3 posted 04 January 2022

1,130

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Citations

Physical Chemistry

Working Paper

Simulating Redox Potentials of Biomolecules: the Case of Cryptochrome 1 from Arabidopsis thaliana

Ruslan N. Tazhigulov, Pradeep Kumar Gurunathan, Yongbin Kim, Lyudmila V. Slipchenko, Ksenia B. Bravaya

Version 1 posted 11 February 2019

634

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Theoretical and Computational Chemistry

Working Paper

Molecular Engineering Strategies for Symmetric Aqueous Organic Redox Flow Batteries

Rocco Peter Fornari, Murat Mesta, Johan Hjelm, Tejs Vegge, Piotr de Silva

Version 1 posted 20 November 2019

849

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Catalysis

Working Paper

Activation by oxidation and ligand exchange in a molecular manganese vanadium oxide water oxidation catalyst

Gustavo Cardenas, Ivan Trentin, Ludwig Schwiedrzik, David Hernández-Castillo, Grace A. Lowe, Julian Kund, Christine Kranz, Sarah Klingler, Robert Stach, Boris Mizaikoff, Philipp Marquetand, Juan J. Nogueira, Carsten Streb, Leticia González

Version 1 posted 18 June 2021

365

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Theoretical and Computational Chemistry

Working Paper

Bridging the experiment-calculation divide: machine learning corrections to redox potential calculations in implicit and explicit solvent models

Eugen Hruska, Ariel Gale, Fang Liu

Version 2 posted 08 October 2021

1,018

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Theoretical and Computational Chemistry

Working Paper

N-alkylated pyridoxal derivatives as negative electrolyte materials for aqueous organic flow batteries: Computational screening

Andrea Hamza, Flóra Boróka Németh, Ádám Madarász, Anton Nechaev, Petri Pihko, Pekka Peljo, Imre Pápai

Version 1 posted 27 March 2023

169

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Materials Chemistry

Working Paper

Optimizing Multiple Electronic Functions of Organic Electronics Materials by Electronic State Informatics

Daisuke Goto, Hirotoshi Mori

Version 1 posted 18 November 2024

26

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Theoretical and Computational Chemistry

Working Paper

Understanding Electrochemical Reversibility using Density Functional Theory: Bridging Theoretical Scheme of Squares and Experimental Cyclic Voltammetry

Amir Mahdian, Arsalan Hashemi, Kari Laasonen

Version 1 posted 16 July 2024

152

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Refine Search

12 results in Redox potential in Keywords: Redox potential

Strongly Coupled Redox-Linked Conformational Switching at the Active Site of the Non-Heme Iron-Dependent Dioxygenase, TauD

Theoretical Exploration of 2,2’-Bipyridines as Electro-Active Compounds in Flow Batteries

Predicting the Redox Potentials of Phenazine Derivatives using DFT Assisted Machine Learning

Simulating Redox Potentials of Biomolecules: the Case of Cryptochrome 1 from Arabidopsis thaliana

Molecular Engineering Strategies for Symmetric Aqueous Organic Redox Flow Batteries

Activation by oxidation and ligand exchange in a molecular manganese vanadium oxide water oxidation catalyst

Bridging the experiment-calculation divide: machine learning corrections to redox potential calculations in implicit and explicit solvent models

N-alkylated pyridoxal derivatives as negative electrolyte materials for aqueous organic flow batteries: Computational screening

Optimizing Multiple Electronic Functions of Organic Electronics Materials by Electronic State Informatics

Understanding Electrochemical Reversibility using Density Functional Theory: Bridging Theoretical Scheme of Squares and Experimental Cyclic Voltammetry

12 results in Keywords: Redox potential