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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 ...
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 ...
Resolving the origin of the multimode Jahn-Teller effect in metallophthalocyanines
(Royal Soc Chemistry, Cambridge, 2016)
A detailed Density Functional Theory (DFT) analysis was performed in order to study the multimode Jahn-Teller (JT) problem in the electronic ground state of manganese phthalocyanine (MnPc). A comparison with the magnesium ...
Relationships between structure and activity of carbon as a multifunctional support for electrocatalysts
(Royal Soc Chemistry, Cambridge, 2012)
We report on new insights into the relationships between structure and activity of glassy carbon (GC), as a model material for electrocatalyst support, during its anodization in acid solution. Our investigation strongly ...
The influence of water molecule coordination to a metal ion on water hydrogen bonds
(Royal Soc Chemistry, Cambridge, 2012)
The geometry of hydrogen bonds in the crystal structures from the Cambridge Structural Database and calculated data show that water coordination to a metal ion has a remarkable influence on hydrogen bonds. The calculated ...
What are preferred water-aromatic interactions in proteins and crystal structures of small molecules?
(Royal Soc Chemistry, Cambridge, 2014)
The distribution of water molecules around aromatic rings in the protein structures and crystal structures of small molecules shows quite a small number of the strongest OH-pi interactions, a larger number of parallel ...
The predicted spectrum of the hypermetallic molecule MgOMg
(Royal Soc Chemistry, Cambridge, 2011)
The present study of MgOMg is a continuation of our theoretical work on Group 2 M2O hypermetallic oxides. Previous ab initio calculations have shown that MgOMg has a linear (1)Sigma(+)(g) ground electronic state and a very ...
Nitrate-assisted photocatalytic efficiency of defective Eu-doped Pr(OH)(3) nanostructures
(Royal Soc Chemistry, Cambridge, 2017)
Pr(OH)(3) one-dimensional nanostructures are a less studied member of lanthanide hydroxide nanostructures, which recently demonstrated an excellent adsorption capacity for organic pollutant removal from wastewater. In this ...
Extension of the AMBER force field to cyclic alpha,alpha dialkylated peptides
(Royal Soc Chemistry, Cambridge, 2012)
The popular biomolecular AMBER (ff99SB) force field (FF) has been extended with new parameters for the simulations of peptides containing alpha, alpha dialkylated residues with cyclic side chains. Together with the recent ...
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 ...