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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…
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Keywords:
state;
redox active;
spin state;
electronic structure ... See more keywords
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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…
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Keywords:
complexes redox;
copper complex;
active ligands;
xps detection ... See more keywords
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2
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…
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Keywords:
illuminating chemical;
untargeted proteins;
small molecules;
chemical space ... See more keywords
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1
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,…
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Keywords:
collaborative approach;
explainable artificial;
intelligence simplified;
approach explainable ... See more keywords
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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…
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Keywords:
transition metal;
properties transition;
complexes redox;
metal complexes ... See more keywords
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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…
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Keywords:
redox active;
solar cells;
perovskite solar;
active ligands ... See more keywords