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
On the energetics of radical adduct formation of OH• with phenol analogs and aniline
Štellerová, Dagmar, 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
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