Redox Potentials with COSMO-RS: Systematic Benchmarking with Different Databases-Reference-Cited by-同舟云学术

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Redox Potentials with COSMO-RS: Systematic Benchmarking with Different Databases

Published:2023-01-19 Issue:3 Volume:19 Page:1014-1022
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Tomaník Lukáš¹^ORCID,Rulíšek Lubomír²^ORCID,Slavíček Petr¹^ORCID

Affiliation:

1. Department of Physical Chemistry, University of Chemistry and Technology, Prague, Technická 5, 166 28Prague 6, Czech Republic

2. Institute of Organic Chemistry and Biochemistry, Czech Academy of Sciences, Flemingovo náměstí 2, 166 10Praha 6, Czech Republic

Funder

Ministerstvo Školství, Mládeže a Telovýchovy

Grantová Agentura Ceské Republiky

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.2c00919

Reference53 articles.

1. The origin and evolution of oxygenic photosynthesis

2. On the impedance of galvanic cells: I. Theory

3. Computational electrochemistry: prediction of liquid-phase reduction potentials

4. First-principles computational electrochemistry: Achievements and challenges

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1. First and Second Reductions in an Aprotic Solvent: Comparing Computational and Experimental One-Electron Reduction Potentials for 345 Quinones;Journal of Chemical Theory and Computation;2024-07-06

2. Photoredox matching of earth-abundant photosensitizers with hydrogen evolving catalysts by first-principles predictions;The Journal of Chemical Physics;2024-02-20

3. Unveiling the Borohydride Ion through Force-Field Development;Journal of Chemical Theory and Computation;2024-01-16

4. Latest technological advances and insights into capture and removal of hydrogen sulfide: a critical review;RSC Sustainability;2024

5. Unlocking the Potential: Predicting Redox Behavior of Organic Molecules, from Linear Fits to Neural Networks;Journal of Chemical Theory and Computation;2023-07-18

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