The parallel interactions of non-coordinated and coordinated water molecules with an aromatic ring were studied by analyzing data in the Cambridge structural database (CSD) and by using quantum chemical calculations. The ...

The interaction of amyloid -sheet segments with graphene-flake models is investigated by using DFT calculations. The structure of -sheets of selected amyloid segments is based on crystal structures obtained from the Protein ...

The hydrogen bonding of noncoordinated water molecules to each other and to water molecules that are coordinated to metal-ion complexes has been investigated by means of a search of the Cambridge Structural Database (CSD) ...

Accurate values for the energies of stacking interactions of nickel-and copper-based six-membered chelate rings with benzene are calculated at the CCSD(T)/CBS level. The results show that calculations made at the omega ...

A study of crystal structures from the Cambridge Structural Database (CSD) and DFT calculations reveals that parallel pyridinepyridine and benzenepyridine interactions at large horizontal displacements (offsets) can be ...

CCSD(T)/CBS energies for stacking of nickel and copper chelates are calculated and used as benchmark data for evaluating the performance of dispersion-corrected density functionals for calculating the interaction energies. ...

In the above paper the results of the calculations performed with incompletely optimized structure of [Ni(C3H3O2)(HCO2)] were presented. In the optimized structure of [Ni(C3H3O2)(HCO2)], the electrostatic potential above ...