Redox‐active ligands as a challenge for electronic structure methods
Sign Up to like & getrecommendations! Published in 2022 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.27013
Abstract: To improve the catalytic activity of 3d transition metal catalysts, redox‐active ligands are a promising tool. These ligands influence the oxidation state of the metal center as well as the ground spin‐state and make the… read more here.
Keywords: state; redox active; spin state; electronic structure ... See more keywords
XPS detection of unusual Cu(II) to Cu(I) transition on the surface of complexes with redox-active ligands
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Electron Spectroscopy and Related Phenomena"
DOI: 10.1016/j.elspec.2019.06.010
Abstract: Abstract Electronic structure of copper complexes with redox-active ligands was studied by XPS. The temperature dependence of the redistribution of electron and spin densities was shown. A low temperature anomaly of magnetic properties of the… read more here.
Keywords: complexes redox; copper complex; active ligands; xps detection ... See more keywords
Illuminating the Chemical Space of Untargeted Proteins
Sign Up to like & getrecommendations! Published in 2023 at "Journal of chemical information and modeling"
DOI: 10.1021/acs.jcim.2c01364
Abstract: According to the Illuminating the Druggable Genome (IDG) initiative, 90% of the proteins encoded by the human genome still lack an identified active ligand, that is, a small molecule with biologically relevant binding potency or… read more here.
Keywords: illuminating chemical; untargeted proteins; small molecules; chemical space ... See more keywords
Collaborative Approach between Explainable Artificial Intelligence and Simplified Chemical Interactions to Explore Active Ligands for Cyclin-Dependent Kinase 2
Sign Up to like & getrecommendations! Published in 2022 at "ACS Omega"
DOI: 10.1021/acsomega.1c06976
Abstract: To improve virtual screening for drug discovery, we present a collaborative approach between explainable artificial intelligence (AI) and simplified chemical interaction scores to efficiently search for active ligands bound to the target receptor. In particular,… read more here.
Keywords: collaborative approach; explainable artificial; intelligence simplified; approach explainable ... See more keywords
Computational insight into magnetic behavior and properties of the transition metal complexes with redox-active ligands: a DFT approach
Sign Up to like & getrecommendations! Published in 2018 at "Pure and Applied Chemistry"
DOI: 10.1515/pac-2017-0803
Abstract: Abstract Various aspects related to the use of DFT method for the study of magnetic, geometry and energetic properties of transition metal complexes with redox-active ligands are considered. Particular attention is given to the correct… read more here.
Keywords: transition metal; properties transition; complexes redox; metal complexes ... See more keywords
Sn and Ge Complexes with Redox-Active Ligands as Efficient Interfacial Membrane-like Buffer Layers for p-i-n Perovskite Solar Cells
Sign Up to like & getrecommendations! Published in 2023 at "Membranes"
DOI: 10.3390/membranes13040439
Abstract: Inverted perovskite solar cells with a p-i-n configuration have attracted considerable attention from the research community because of their simple design, insignificant hysteresis, improved operational stability, and low-temperature fabrication technology. However, this type of device… read more here.
Keywords: redox active; solar cells; perovskite solar; active ligands ... See more keywords