11. Structural diversity and magnetic properties of copper(II) quinaldinate compounds with amino alcoholsNina Podjed, Barbara Modec, Rodolphe Clérac, Mathieu Rouzières, María M. Alcaide, Joaquín López-Serrano, 2022, original scientific article Keywords: copper(II) complexes, quinaldinate, amino alcohols, crystal structure, magnetic properties, DFT calculations Full text (file, 5,12 MB) This document has more files! More... |
12. Nadgradnja krmilno-regulacijske elektronike visokofrekvenčnega pretvornika za indukcijsko gretjeGašper Hribar, 2022, master's thesis/paper Keywords: indukcijsko segrevanje, razsmernik, vzorčenje, DFT, fazni zamik, FC, PS-PWM, MCU ... Full text (file, 14,71 MB) |
13. Improving the HER activity and stability of Pt nanoparticles by titanium oxynitride supportMilutin Smiljanić, Stefan R. Panić, Marjan Bele, Francisco Ruiz-Zepeda, Luka Pavko, Lea Gašparič, Anton Kokalj, Miran Gaberšček, Nejc Hodnik, 2022, original scientific article Keywords: hydrogen evolution reaction, platinum nanoparticles, titanium oxynitride, strong metal−support interaction, XPS, DFT, catalysts, evolution reactions, metal nanoparticles, nanoparticles, platinum Full text (file, 7,27 MB) This document has more files! More... |
14. Inversion theory leveling as a new methodological approach to antioxidant thermodynamicsNikola Stamenković, Janez Cerkovnik, Nataša Poklar Ulrih, 2023, original scientific article Keywords: DFT, inversion theory leveling, antioxidants, thermodynamics, antioxidant activity, phenol Full text (file, 2,52 MB) This document has more files! More... |
15. Hydrogen-bonding ability of Noyori–Ikariya catalysts enables stereoselective access to CF$_3$-substituted syn-1,2-diols via dynamic kinetic resolutionMaša Sterle, Matej Huš, Matic Lozinšek, Anamarija Zega, Andrej Emanuel Cotman, 2023, short scientific article Keywords: asymmetric catalysis, DFT, drug design, fluorine, hydrogenation, kinetic resolution, ruthenium, catalysts, ketones, noncovalent interactions, redox reactions, stereoselectivity Full text (file, 2,30 MB) This document has more files! More... |
16. Načrtovanje, sinteza in vrednotenje neplanarnih benzotiazolnih zaviralcev bakterijskih topoizomeraz z razširjenim spektrom delovanjaMaša Sterle, 2023, doctoral dissertation Keywords: protibakterijske učinkovine, benzotiazol, dvojni inhibitor, DNA giraza, M. tuberkuloze, M. abscessus, netuberkulozne mikobakterije, asimetrična kataliza, DFT, fluor, hidrogeniranje, kinetična resolucija, rutenij Full text (file, 9,75 MB) |
17. Liquid organic hydrogen carrier hydrogenation–dehydrogenationEmilija Rakić, Miha Grilc, Blaž Likozar, 2023, review article Keywords: liquid organic hydrogen carrier molecules, LOHC, multiscale modelling chemical reaction kinetics, density functional theory, DFT, computational fluid dynamics, CFD, machine learning, ML, catalysis, H$_2$ storage Full text (file, 11,73 MB) This document has more files! More... |
18. Mechanistically guided development of homogenous nickel catalysis through rapid computational catalyst screeningDominik Jankovič, Mateja Mihelač, Žan Testen, Blaž Likozar, Matej Huš, Martin Gazvoda, 2024, original scientific article Keywords: reaction development, nickel catalysis, catalyst screening, mechanism, DFT, aryl chlorides, vinylarenes, triphenylphosphine Full text (file, 2,65 MB) This document has more files! More... |