Unlocking the potential: Predicting redox behavior of organic molecules, from linear fits to neural networks

R Fedorov, G Gryn'ova - Journal of Chemical Theory and …, 2023 - ACS Publications
Redox-active organic molecules, ie, molecules that can relatively easily accept and/or
donate electrons, are ubiquitous in biology, chemical synthesis, and electronic and …

Comprehensive Mechanistic View of the Hydrolysis of Oxadiazole-Based Inhibitors by Histone Deacetylase 6 (HDAC6)

L Motlová, I Šnajdr, Z Kutil, E Andris… - ACS Chemical …, 2023 - ACS Publications
Histone deacetylase (HDAC) inhibitors used in the clinic typically contain a hydroxamate
zinc-binding group (ZBG). However, more recent work has shown that the use of alternative …

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

PP Fehér, Á Madarász, A Stirling - Journal of Chemical Theory …, 2023 - ACS Publications
The accurate prediction of excited state properties is a key element of rational photocatalyst
design. This involves the prediction of ground and excited state redox potentials, for which …

Latest technological advances and insights into capture and removal of hydrogen sulfide: a critical review

MS Aminuddin, MA Bustam, K Johari - RSC Sustainability, 2024 - pubs.rsc.org
Hydrogen sulfide is an extremely toxic, poisonous and flammable gas often found in natural
gas streams and crude oil reservoirs. Due to its hazardous and corrosive nature, it must be …

Unveiling the Borohydride Ion through Force-Field Development

S Mamatkulov, J Polák, J Razzokov… - Journal of Chemical …, 2024 - ACS Publications
The borohydride ion, BH4–, is an essential reducing agent in many technological processes,
yet its full understanding has been elusive, because of at least two significant challenges …

First and Second Reductions in an Aprotic Solvent: Comparing Computational and Experimental One-Electron Reduction Potentials for 345 Quinones

S Elhajj, S Gozem - Journal of Chemical Theory and Computation, 2024 - ACS Publications
Using reference reduction potentials of quinones recently measured relative to the saturated
calomel electrode (SCE) in N, N-dimethylformamide (DMF), we benchmark absolute one …

N‐Alkylated Pyridoxal Derivatives as Negative Electrolyte Materials for Aqueous Organic Flow Batteries: Computational Screening

A Hamza, FB Németh, Á Madarász… - … A European Journal, 2023 - Wiley Online Library
N‐functionalized pyridinium frameworks derived from the three major vitamers of vitamin B6,
pyridoxal, pyridoxamine and pyridoxine, have been screened computationally for …

[HTML][HTML] Photoredox matching of earth-abundant photosensitizers with hydrogen evolving catalysts by first-principles predictions

IB Losada, P Persson - The Journal of Chemical Physics, 2024 - pubs.aip.org
Photoredox properties of several earth-abundant light-harvesting transition metal complexes
in combination with cobalt-based proton reduction catalysts have been investigated …