Search

Theoretical and Computational Chemistry

Working Paper

Charge Transfer Mechanism in Guanine-based Self-Assembled Monolayers on a Gold Surface

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

Version 1 posted 16 November 2023

131

Downloads

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

67

Downloads

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

852

Downloads

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

526

Downloads

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

1,043

Downloads

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

1,142

Downloads

1

Citations

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

947

Downloads

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

370

Downloads

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

638

Downloads

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

175

Downloads

Refine Search

12 results in Redox Potential in Keywords: Redox Potential

Charge Transfer Mechanism in Guanine-based Self-Assembled Monolayers on a Gold Surface

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

Molecular Engineering Strategies for Symmetric Aqueous Organic Redox Flow Batteries

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

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

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

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

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

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

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

12 results in Keywords: Redox Potential