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
Theoretical study of a series of phenol derivatives: molecular properties vs. cytotoxicity
Michalík, Martin, Sádecká, Lívia, Lukeš, Vladimír
The validation of quantum chemical lipophilicity prediction of alcohols
Michalík, Martin, 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
Acidic and alkaline bimolecular hydrolysis of substituted formanilides. Computational analysis and modelling of substitution effects
Michalík, Martin, Škorňa, Peter, Lukeš, Vladimír, Klein, Erik
Quantum-chemical study of molecular structure and relative stability of trans and cis isomers of model anilide derivatives
Cagardová, Denisa, Poliak, Peter, Lukeš, Vladimír
Quantum chemical study of electron structure and charge transport properties of symmetric acenequinones
Cagardová, Denisa, Michalík, Martin, Poliak, Peter, Lukeš, Vladimír
Solvation enthalpies of the proton in polar and non-polar solvents: Theoretical study
Rottmannová, Lenka, Škorňa, Peter, Rimarčík, Ján, Lukeš, Vladimír, Klein, Erik
Thermodynamics of primary antioxidant action of flavonols in polar solvents
Michalík, Martin, 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
Influence of catecholic ring torsion on hydroxyflavones
Michalík, Martin, Biela, Monika, Cagardová, Denisa, Lukeš, Vladimír
On the thermodynamics of homolytic C—H bond cleavage in linear and branched alkanes: Comparison of DFT and composite G4 and G4(MP2) methods
Štellerová, Dagmar, Lukeš, Vladimír