Vědci z ÚOCHB k epidemii nového koronaviru v médiích
Publikace
Všechny publikace
Non-Covalent Interactions Atlas Benchmark Data Sets: Hydrogen Bonding
Journal of Chemical Theory and Computation 2020 : Early View (2020).
The Non-Covalent Interactions Atlas project (www.nciatlas.org)\n aims to cover a wide range of noncovalent interactions with a new generation of benchmark data sets. This Article presents the first two data sets focused on hydrogen bonding: HB375, featuring neutral systems,and IHB100 for ionic H-bonds. Both data sets are complemented by 10-point dissociation curves (HB375×10, IHB100×10). The interaction energies are extrapolated to the CCSD(T)/CBS limit from calculations in large basis sets. The Article also summarizes the design principles that will be used to construct the subsequent data sets in the series. The testing of DFT-D methods on the HB375 set has revealed interesting, \npreviously unnoticed issues. The application of the new data to the \ntesting and parametrization of semiempirical QM methods is also \ndiscussed.
Tautomerism of azo dyes in the solid state studied by 15N, 14N, 13C and 1H NMR spectroscopy, X-ray diffraction and quantum-chemical calculations
Dyes and Pigments 178 : Early View (2020).
Atmospheric pressure chemical ionization mass spectrometry at low flow rates: Importance of ion source housing
Rapid Communications in Mass Spectrometry 34 (10): e8722 (2020).
Inflammation: major denominator of obesity, Type 2 diabetes and Alzheimer’s disease-like pathology?
Clinical Science 134 (5): 547–570 (2020).