Theoretical study of 2-phenylpyrrole molecule using various quantum-chemical approaches
Rottmannová, Lenka, Punyain, Kraiwan, Rimarčík, Ján, Lukeš, Vladimír, Klein, Erik, Kelterer, Anne-Marie
Molecular orbital analysis of selected organic p-type and n-type conducting small molecules
Cagardová, Denisa, Lukeš, Vladimír
![On local aromaticity of selected model aza-[n]circulenes (n = 6, 7, 8 and 9): Density functional theoretical study](https://sciendo-parsed.s3.eu-central-1.amazonaws.com/647078f071e4585e08a9debe/cover-image.jpg)
On local aromaticity of selected model aza-[n]circulenes (n = 6, 7, 8 and 9): Density functional theoretical study
Cagardová, Denisa, Lukeš, Vladimír, Matúška, Ján, Poliak, Peter
Water liquid-vapor equilibrium by molecular dynamics: Alternative equilibrium pressure estimation
Ilčin, Michal, Michalík, Martin, Kováčiková, Klára, Káziková, Lenka, Lukeš, Vladimír
DFT and ab initio calculations of ionization potentials, proton affinities and bond dissociation enthalpies of aromatic compounds
Cagardová, Denisa, Michalík, Martin, Klein, Erik, Lukeš, Vladimír, Marković, Zoran
Theoretical study of substituent effects on the geometry and strain enthalpy in [2,2]paracyclophanes
Michalík, Martin, Poliak, Peter, Lukeš, Vladimír
S—H Bond Dissociation Enthalpies in para- and meta-Substituted Thiophenols: Correlation with Thiophenolic C—S Bond Length
Rottmannová, Lenka, Vagánek, Adam, Rimarčík, Ján, Lukeš, Vladimír, Klein, Erik
Theoretical study of lumichrome, 1-methyl-lumichrome and lumiflavin binding ability with thymine
Cagardová, Denisa, Michalík, Martin, Lukeš, Vladimír
Thermodynamics of primary antioxidant action of flavonols in polar solvents
Michalík, Martin, Rimarčík, Ján, Lukeš, Vladimír, Klein, Erik
Theoretical study of the first step of SPLET mechanism: O–H bond cleavage in the mono-substituted benzoic acids
Michalík, Martin, Škorňa, Peter, Lukeš, Vladimír