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
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
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
Influence of catecholic ring torsion on hydroxyflavones
Michalík, Martin, Biela, Monika, Cagardová, Denisa, 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
Quantum chemical study of electron structure and charge transport properties of symmetric acenequinones
Cagardová, Denisa, Michalík, Martin, Poliak, Peter, Lukeš, Vladimír
Thermodynamic prediction of proton and hydrogen atom abstraction in dehydroascorbic acid and its bicyclic form
Štellerová, Dagmar, Lukeš, Vladimír
Theoretical 1H(Se—H) NMR shifts in meta-substituted Ph—XH (X = O, S, Se)
Sladek, Vladimir, Rottmannová, Lenka, Škorňa, Peter, Ilčin, Michal, Lukeš, Vladimír
Theoretical modeling of optical spectra of N(1) and N(10) substituted lumichrome derivatives
Cagardová, Denisa, Truksa, Jan, Michalík, Martin, Richtár, Jan, Krajčovič, Jozef, Weiter, Martin, 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