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Fukui function
Publication
Class
Person
Publication
Programmes
publication
Exploring the stability and reactivity of Ni2P and Mo2C catalysts using ab initio atomistic thermodynamics and conceptual DFT approaches
2017 |
Faculty of Science
publication
Spectroscopic, quantum chemical studies, Fukui functions, in vitro antiviral activity and molecular docking of 5-chloro-N-(3-nitrophenyl) pyrazine-2-carboxamide
2016 |
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
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