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The significance of the metal cation in guanine-quartet - metalloporphyrin complexes
(Royal Society of Chemistry, 2021)
The planarity and the appropriate size of the porphyrin ring make porphyrin derivatives ideal ligands for stacking to guanine quartets and they could thus be used as anti-cancer drugs. In this contribution we analyzed ...
Improvement of d–d interactions in density functional tight binding for transition metal ions with a ligand field model: assessment of a DFTB3+ U model on nickel coordination compounds
(Royal Society of Chemistry (RSC), 2020)
To improve the description of interactions among the localized d, f electrons in transition metals, we have introduced a ligand-field motivated contribution into the Density Functional Tight Binding (DFTB) model. Referred ...
How flexible is the water molecule structure? Analysis of crystal structures and the potential energy surface
(Royal Society of Chemistry, 2020)
Water molecules from crystal structures archived in the CSD show a relatively large range both in the bond angle and bond lengths. High level ab initio calculations at the CCSD(T)/CBS level predicted a possibility for ...
Light-driven reduction of CO2: thermodynamics and kinetics of hydride transfer reactions in benzimidazoline derivatives
(Elsevier, 2022)
CO2 capture, conversion and storage belong to the holy grail of environmental science. We therefore explore an important photochemical hydride transfer reaction of benzimidazoline derivatives with CO2 in a polar solvent ...