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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 ...
The effect of two types of dibenzoannulation of pentalene on molecular energies and magnetically induced currents
(Royal Society of Chemistry, 2019)
The effect of two types of dibenzo-fusion of pentalene in the singlet and triplet states on its molecular energies and magnetically induced ring currents was examined via density functional calculations. The isomerization ...
Does aromaticity account for an enhanced thermodynamic stability? The case of monosubstituted azaborines and the stereoelectronic chameleonism of the NH2 group
(Royal Society of Chemistry (RSC), 2019)
This work was initiated by the increasing interest in BN/CC isosterism and by the long-lasting interest in the concepts of aromaticity and substituent effects. We have theoretically examined the aromaticity and stability ...
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 ...