Browsing by Subject Density functional theory
Showing results 1 to 20 of 23
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| Issue Date | Title | Author(s) |
|---|---|---|
| Feb-2020 | Antioxidative potential of ferulic acid phenoxyl radical | Amić, Ana; Marković, Zoran; Dimitrić Marković, Jasmina ; Milenković, Dejan; Stepanić, Višnja |
| 1-Jan-2018 | Efficient hydrogen evolution electrocatalysis in alkaline medium using Pd-modified zeolite X | Vasić, Milica ; Čebela, Maria; Pašti, Igor ; Amaral, Luís; Hercigonja, Radmila ; Santos, Diogo M.F.; Šljukić, Biljana |
| 1-Jan-2019 | Hydrogen transfer reaction: Bond formation and bond cleavage through the eyes of interacting quantum atoms | Milovanović, Branislav ; Etinski, Mihajlo ; Petković, Milena |
| 18-Jul-2018 | Intersystem crossing processes in TADF emitters | Marian, Christel M.; Föller, Jelena; Kleinschmidt, Martin; Etinski, Mihajlo |
| 17-May-2013 | Investigation of structure and vibrational properties of cyclobutane pirimidine dimer | Petković, Milena ; Etinski, Mihajlo ; Ristić, Miroslav |
| 1-Aug-2012 | Kinetics, mechanism, and DFT calculations of thermal degradation of a Zn(II) complex with iV-benzyloxycarbonylglycinato ligands | Ristović, Maja Šumar; Pavlović, Maja Gruden; Zlatar, Matija; Blagojević, Vladimir; Andelković, Katarina; Poleti, Dejan; Minić, Dragica |
| 1-Oct-2021 | On the origin of the antioxidant potential of selected wines: combined HPLC, QSAR, and DFT study | Šaćirović, Sabina; Đorović Jovanović, Jelena; Dimić, Dušan ; Petrović, Zorica; Simijonović, Dušica; Manojlović, Nedeljko; Antić, Mališa; Marković, Zoran |
| 20-Nov-2013 | Oxygen reduction reaction of Pt-In alloy: Combined theoretical and experimental investigations | Pašti, Igor ; Gavrilov, Nemanja M. ; Baljozović, Miloš; Mitrić, Miodrag; Mentus, Slavko V. |
| 1-Jan-2020 | Properties of the excited electronic states of guanine quartet complexes with alkali metal cations | Milovanović, Branislav ; Petković, Milena ; Etinski, Mihajlo |
| 1-Apr-2021 | A Pt/MnV<inf>2</inf>O<inf>6</inf> nanocomposite for the borohydride oxidation reaction | Milikić, Jadranka ; Martins, Marta; Dobrota, Ana ; Bozkurt, Gamze; Soylu, Gulin S.P.; Yurtcan, Ayşe B.; Skorodumova, Natalia V.; Pašti, Igor ; Šljukić, Biljana ; Santos, Diogo M.F. |
| 1-Jan-2012 | Quantum-chemical investigation of the photoproduct of the reaction of two 1-methylthymine molecules: The pyrimidine(6-4)pyrimidone adduct | Ristić, Miroslav ; Petković, Milena ; Etinski, Mihajlo |
| 1-Dec-2018 | Raman spectra of aqueous uracil stacked dimer: First principle molecular dynamics simulation | Milovanović, Branislav ; Petković, Milena ; Etinski, Mihajlo |
| Nov-2017 | Reactivity of 12-tungstophosphoric acid and its inhibitor potency toward Na+/K+-ATPase: A combined 31P NMR study, ab initio calculations and crystallographic analysis | Bošnjaković-Pavlović, Nada; Bajuk-Bogdanović, Danica ; Zakrzewska, Joanna; Yan, Zeyin; Holclajtner Antunović, Ivanka ; Gillet, Jean-Michel; Spasojević-de Biré, Anne |
| 1-Aug-2019 | A simulation of free radicals induced oxidation of dopamine in aqueous solution | Milovanović, Branislav ; Ilić, Jelica; Stanković, Ivana M.; Popara, Milana; Petković, Milena ; Etinski, Mihajlo |
| 1-Jan-2019 | Structural characterization of kaempferol: A spectroscopic and computational study | Milenković, Dejan; Dimitrić Marković, Jasmina ; Dimić, Dušan ; Jeremić, Svetlana; Amić, Dragan; Stanojević Pirković, Marijana; Marković, Zoran S. |
| 1-Jan-2013 | A study of the low-lying singlet and triplet electronic states of chlorophyll a and b | Etinski, Mihajlo ; Petković, Milena ; Ristić, Miroslav |
| May-2009 | Study on fisetin-aluminium(III) interaction in aqueous buffered solutions by spectroscopy and molecular modeling | Dimitrić Marković, Jasmina ; Marković, Zoran S; Veselinović, Dragan S; Krstić, Jugoslav B; Predojević Simović, Jasmina D |
| 1-Jan-2023 | Surface electrochemical processes, thermodynamics, and electrocatalysis—from extended surfaces to single atom catalysts | Dobrota, Ana ; Pašti, Igor |
| 1-Dec-2009 | Theoretical chemistry in catalysis and electrochemistry | Pašti, Igor ; Mentus, Slavko V. |
| 28-Jun-2015 | Theoretical studies in catalysis and electrocatalysis: From fundamental knowledge to catalyst design | Pašti, Igor ; Skorodumova, Natalia V.; Mentus, Slavko V. |