Browsing by Subject DFT
Showing results 1 to 20 of 52
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| Issue Date | Title | Author(s) |
|---|---|---|
| 1-Feb-2016 | The 2H<sup>+</sup>/2e<sup>-</sup> free radical scavenging mechanisms of uric acid: Thermodynamics of N-H bond cleavage | Amić, Ana; Marković, Zoran; Dimitrić Marković, Jasmina ; Lučić, Bono; Stepanić, Višnja; Amić, Dragan |
| 15-Nov-2021 | Advanced oxidation processes of coumarins by hydroperoxyl radical: An experimental and theoretical study, and ecotoxicology assessment | Dimić, Dušan ; Milenković, Dejan A.; Avdović, Edina H.; Nakarada, Đura ; Dimitrić Marković, Jasmina ; Marković, Zoran S. |
| 1-Mar-2017 | Antiradical activity of delphinidin, pelargonidin and malvin towards hydroxyl and nitric oxide radicals: The energy requirements calculations as a prediction of the possible antiradical mechanisms | Dimitrić Marković, Jasmina ; Pejin, Boris; Milenković, Dejan; Amić, Dragan; Begović, Nebojša; Mojović, Miloš ; Marković, Zoran S |
| 1-Mar-2023 | Application of Quantum–Chemical Methods in the Forensic Prediction of Psychedelic Drugs’ Spectra (IR, NMR, UV–VIS, and MS): A Case Study of LSD and Its Analogs | Džodić, Jelica; Milenković, Dejan; Marković, Milica ; Marković, Zoran; Dimić, Dušan |
| 25-Jul-2023 | Chemical Composition, Antioxidant Potential, and Nutritional Evaluation of Cultivated Sorghum Grains: A Combined Experimental, Theoretical, and Multivariate Analysis | Jaćimović, Simona; Kiprovski, Biljana; Ristivojević, Petar; Dimić, Dušan ; Nakarada, Đura ; Dojčinović, Biljana; Sikora, Vladimir; Teslić, Nemanja; Pantelić, Nebojša Đ |
| 11-Nov-2024 | A Comprehensive Evaluation of a Coumarin Derivative and Its Corresponding Palladium Complex as Potential Therapeutic Agents in the Treatment of Gynecological Cancers: Synthesis, Characterization, and Cytotoxicity | Jevtić, Mirela; Pirković, Marijana Stanojević; Komazec, Teodora; Mojić, Marija; Mijatović, Sanja; Maksimović-Ivanić, Danijela; Dimić, Dušan ; Marković, Zoran; Simijonović, Dušica; Milenković, Dejan; Avdović, Edina |
| 1-Sep-2024 | The Counterion (SO<inf>4</inf><sup>2−</sup> and NO<inf>3</inf><sup>−</sup>) Effect on Crystallographic, Quantum-Chemical, Protein-, and DNA-Binding Properties of Two Novel Copper(II)–Pyridoxal-Aminoguanidine Complexes | Jevtovic, Violeta; Golubović, Luka; Alshammari, Odeh A.O.; Alhar, Munirah Sulaiman; Alanazi, Tahani Y.A.; Rakic, Violeta; Ganguly, Rakesh; Dimitrić Marković, Jasmina ; Rakić, Aleksandra ; Dimić, Dušan |
| 27-Jun-2024 | Crystal Structure, Theoretical Analysis, and Protein/DNA Binding Activity of Iron(III) Complex Containing Differently Protonated Pyridoxal-S-Methyl-Isothiosemicarbazone Ligands | Jevtovic, Violeta; Golubović, Luka; Alshammari, Badriah; Alshammari, Maha Raghyan; Rajeh, Sahar Y; Alreshidi, Maha Awjan; Alshammari, Odeh A O; Rakić, Aleksandra ; Dimić, Dušan |
| 1-Dec-2023 | Crystallographic Structure and Quantum-Chemical Analysis of Biologically Active Co(III)-Pyridoxal–Isothiosemicarbazone Complex | Abdulaziz, Fahad; Alabbosh, Khulood Fahad; Alshammari, Odeh Abdullah Odeh; Tuwalah, Wasan Mohammed Bin; Alanazi, Tahani Y.A.; Rakić, Aleksandra ; Barić, Miljan; Marković, Milica ; Jevtovic, Violeta; Dimić, Dušan |
| 22-Jan-2023 | Degradation Mechanisms of 4,7-Dihydroxycoumarin Derivatives in Advanced Oxidation Processes: Experimental and Kinetic DFT Study | Milanović, Žiko; Dimić, Dušan ; Klein, Erik; Biela, Monika; Lukeš, Vladimír; Žižić, Milan; Avdović, Edina; Bešlo, Drago; Vojinović, Radiša; Dimitrić Marković, Jasmina ; Marković, Zoran |
| 25-Jul-2023 | The Effect of Metal Ions (Fe, Co, Ni, and Cu) on the Molecular-Structural, Protein Binding, and Cytotoxic Properties of Metal Pyridoxal-Thiosemicarbazone Complexes | Jevtovic, Violeta; Alshamari, Asma K; Milenković, Dejan; Dimitrić Marković, Jasmina ; Marković, Zoran; Dimić, Dušan |
| 23-Jul-2023 | The Electronic Effects of 3-Methoxycarbonylcoumarin Substituents on Spectral, Antioxidant, and Protein Binding Properties | Vasić, Jelena; Dimić, Dušan ; Antonijević, Marko; Avdović, Edina H; Milenković, Dejan; Nakarada, Đura ; Dimitrić Marković, Jasmina ; Molnar, Maja; Lončarić, Melita; Bešlo, Drago; Marković, Zoran |
| 5-Jun-2018 | Experimental and theoretical elucidation of structural and antioxidant properties of vanillylmandelic acid and its carboxylate anion | Dimić, Dušan ; Milenković, Dejan; Ilić, Jelica; Šmit, Biljana; Amić, Ana; Marković, Zoran; Dimitrić Marković, Jasmina |
| 1-Jun-2022 | First-principles analysis of aluminium interaction with nitrogen-doped graphene nanoribbons – from adatom bonding to various potential applications | Dobrota, Ana ; Vlahović, Jovana; Skorodumova, Natalia V.; Pašti, Igor |
| Dec-2016 | Free radical scavenging and COX-2 inhibition by simple colon metabolites of polyphenols: A theoretical approach | Amić, Ana; Marković, Zoran; Dimitrić Marković, Jasmina ; Jeremić, Svetlana; Lučić, Bono; Amić, Dragan |
| 1-Jan-2023 | Green corrosion inhibitors of steel based on peptides and their constituents: a combination of experimental and computational approach | Simović, Andjela; Stevanović, Sanja; Milovanović, Branislav ; Etinski, Mihajlo ; Bajat, Jelena B. |
| 10-Jul-2021 | Green One-Pot Synthesis of Coumarin-Hydroxybenzohydrazide Hybrids and Their Antioxidant Potency | Antonijević, Marko R; Simijonović, Dušica M; Avdović, Edina H; Ćirić, Andrija; Petrović, Zorica D; Dimitrić Marković, Jasmina ; Stepanić, Višnja; Marković, Zoran S |
| Jul-2014 | Influence of different free radicals on scavenging potency of gallic acid | Đorović, Jelena; Dimitrić Marković, Jasmina ; Stepanić, Višnja; Begović, Nebojša; Amić, Dragan; Marković, Zoran |
| 1-Jan-2015 | THE INFLUENCE of INTERCALATED IONS on CYCLIC STABILITY of V<inf>2</inf>O<inf>5</inf>/GRAPHITE COMPOSITE in AQUEOUS ELECTROLYTIC SOLUTIONS: EXPERIMENTAL and THEORETICAL APPROACH | Vujković, M. ; Pašti, Igor ; Stojković Simatović, I. ; Šljukić, B. ; Milenković, M.; Mentus, Slavko |
| 1-Feb-2016 | Influence of structural characteristics of substituents on the antioxidant activity of some anthraquinone derivatives | Marković, Zoran; Jeremić, Svetlana; Dimitrić Marković, Jasmina ; Stanojević Pirković, Marijana; Amić, Dragan |