| Issue Date | Title | Author(s) | Type | Мp-cat. |
| 2019 | DFT and ab initio</i> calculations of ionization potentials, proton affinities and bond dissociation enthalpies of aromatic compounds | Cagardova, Denisa; Michalik, Martin; Klein, Erik; Lukes, Vladimir; Markovic, Zoran   | Article | |
| 2026 | Influence of solvent polarity on keto-enol tautomerism and antioxidant mechanisms of thiobarbiturate-chromeno-pyrimidine hybrids: An experimental and DFT study | Simijonović, Dušica ; Avdović, Edina ; Milenković, Dejan ; Lukeš, Vladimír; Klein, Erik; Marković, Zoran | Article | |
| 2021 | Structural and theoretical analysis, molecular docking/dynamics investigation of 3-(1-m-chloridoethylidene)-chromane-2,4‑dione: The role of chlorine atom | Avdović, Edina ; Dimić, Dušan ; Fronc, Marek; Kožišek, Jozef; Klein, Erik; Milanović, Žiko ; Kesić, Ana ; Marković, Zoran | Article | |
| 2018 | Theoretical study of the thermodynamics of the mechanisms underlying antiradical activity of cinnamic acid derivatives | Amić, Ana; Marković, Zoran ; Klein, Erik; Dimitrić-Marković, Jasmina ; Milenković, Dejan | Article | |
| 2025 | Thermochemistry of demethylation of methoxy groups in aromatic compounds: Applicability of DFT, G4, and G4(MP2) methods | Kováčová, Andrea; Uhliar, Matej; Simijonović, Dušica ; Avdović, Edina H. ; Lukeš, Vladimír; Marković, Zoran ; Klein, Erik | Article | |