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1. Sinteze in uporaba 2H-piran-2-onov pri Diels-Alderjevih reakcijah ter pregled organokatalize
Klara Klemenčič, 2021, undergraduate thesis

Keywords: [4+2] cikloadicije, DFT študije, kovalentna organokataliza, nekovalentna organokataliza, 2H-piran-2-oni, enolončna sinteza
Full text (file, 3,18 MB)

2. Pyridine wingtip in ▫$[Pd(Py-tzNHC)_2]^{2+}$▫ complex is a proton shuttle in the catalytic hydroamination of alkynes
Miha Virant, Mateja Mihelač, Martin Gazvoda, Andrej Emanuel Cotman, Anja Frantar, Balazs Pinter, Janez Košmrlj, 2020, original scientific article

Keywords: catalysis, palladium, hydroamination, metal-ligand cooperation, proton transfer, DFT, hydrocarbons, chemical reactions, reaction mechanisms, metals, pyridines
Full text (file, 1,07 MB) This document has more files! More...

3. Scanning Tunneling Spectroscopy of correlated electron materials and molecular structures
Marion Van Midden, 2021, doctoral dissertation

Keywords: Scanning Tunneling Microscopy (STM), Scanning Tunneling Spectroscopy (STS), Quasi-particle interference, charge density waves, molecular self-assembly, Density Functional Theory (DFT)
Full text (file, 95,88 MB)

4. MERJENJE IN NEPARAMETRIČNO OCENJEVANJE PERIODIČNIH SIGNALOV NIZKONAPETOSTNIH INŠTALACIJ
TOMAŽ LUŠIN, 2015, doctoral dissertation

Keywords: vrednotenje parametrov, interpolacija DFT koeficientov, amplitudno razmerje, fazna razlika, najnižja dosegljiva Cramér-Rao meja
Full text (file, 4,23 MB)

5. ANALIZA ALGORITMOV ZA PMU MERILNIKE PRI RAZLIČNIH STATIČNIH IN DINAMIČNIH SIGNALIH
KLEMEN STARC, 2017, bachelor thesis/paper

Keywords: merilnik sinhrofazorjev (angl. »PMU«), IEEE Std C37.118.1-2011, algoritem, skupna napaka vektorjev (angl. »TVE«), frekvenčna napaka (angl. »FE«), elektroenergetsko omrežje, sinhrofazor, diskretni Fourierov transform (angl. »DFT«)
Full text (file, 2,31 MB)

6. Adsorption of azole molecules on oxidized copper surface and their inhibition of copper corrosion
Dunja Gustinčič, 2019, doctoral dissertation

Keywords: DFT calculations, azoles, adsorption, copper-oxide, corrosion.
Full text (file, 47,31 MB)

7. Solvation of Y{3+} ions in hydrofluoric acid: A quantum chemical investigation
Hana Zupan, 2020, undergraduate thesis

Keywords: DFT, geochemical twins, hydrofluoric acid, yttrium cluster, hydrogen bond
Full text (file, 6,11 MB)

8. Obravnava vodikovih vezi med kovinskimi hidroksidi in organskimi molekulami z molekulskim modeliranjem
Lea Gašparič, 2020, master's thesis

Keywords: vodikova vez, kovinski hidroksidi, adsorpcija, DFT
Full text (file, 22,09 MB)

9. Molekulsko modeliranje prepustnosti intrinzičnih točkovnih defektov v grafenu za difuzijo preprostih plinov.
Erik Gregori, 2021, master's thesis

Keywords: grafen, DFT, difuzijska bariera, defekti, plinske molekule
Full text (file, 30,95 MB)

10. Relevance of hydrogen bonds for the histamine H2 receptor-ligand interactions
Mojca Kržan, Jan Keuschler, Janez Mavri, Robert Vianello, 2020, original scientific article

Keywords: histamine receptor, receptor activation, hydrogen bonding, computational chemistry, DFT calculations, deuteration, heavy drugs
Full text (file, 796,34 KB) This document has more files! More...
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