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Parallel Interactions at Large Horizontal Displacement in Pyridine-Pyridine and Benzene-Pyridine Dimers
(Wiley-V C H Verlag Gmbh, Weinheim, 2013)
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 ...
Insight into the Interactions of Amyloid -Sheets with Graphene Flakes: Scrutinizing the Role of Aromatic Residues in Amyloids that Interact with Graphene
(Wiley-V C H Verlag Gmbh, Weinheim, 2018)
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 ...
Hydrogen Bonding between Metal-Ion Complexes and Noncoordinated Water: Electrostatic Potentials and Interaction Energies
(Wiley-V C H Verlag Gmbh, Weinheim, 2016)
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) ...
Parallel Water/Aromatic Interactions of Non-Coordinated and Coordinated Water
(Wiley-V C H Verlag Gmbh, Weinheim, 2014)
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 ...
Stacking of Metal Chelates with Benzene: Can Dispersion-Corrected DFT Be Used to Calculate Organic-Inorganic Stacking?
(Wiley-V C H Verlag Gmbh, Weinheim, 2015)
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. ...
Stacking of Benzene with Metal Chelates: Calculated CCSD(T)/CBS Interaction Energies and Potential-Energy Curves
(Wiley-V C H Verlag Gmbh, Weinheim, 2014)
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 ...
Stacking Interactions of Ni(acac) Chelates with Benzene: Calculated Interaction Energies
(Wiley-V C H Verlag Gmbh, Weinheim, 2013)
Corrigendum to: Stacking of Benzene with Metal Chelates: Calculated CCSD(T)/CBS Interaction Energies and Potential-Energy Curves (ChemPhysChem, (2014), 15, 12, (2458-2461), 10.1002/cphc.201402114)
(Chemphyschem, 2018)
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 ...