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Average local ionization energy
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Exploration of various electronic properties along the reaction coordinate for hydration of Pt(II) and Ru(II) complexes; the CCSD, MPx, and DFT computational study
2013 |
Faculty of Mathematics and Physics
publication
FT-IR and FT-Raman characterization and investigation of reactive properties of N-(3-iodo-4-methylphenyl)pyrazine-2-carboxamide by molecular dynamics simulations and DFT calculations
2017 |
Faculty of Pharmacy in Hradec Králové
publication
Vibrational spectroscopic analysis of cyanopyrazine-2-carboxamide derivatives and investigation of their reactive properties by DFT calculations and molecular dynamics simulations
2017 |
Faculty of Pharmacy in Hradec Králové