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1. Vpliv ultrahitre molekulske disociacije na Augerjev razpad vrzeli 2p na kloru
Mateja Hrast, 2024, doctoral dissertation

Keywords: Auger decay, Density functional theory, Franck-Condon factor, Inner core-hole, One-center approximation, Potential energy curve, Resonant Auger spectrum, Ultrafast molecular dissociation
Full text (file, 5,39 MB)

2. Experimental and theoretical study of morphological and charging properties of truncated octahedron and cubic ceria nanoparticles
Klemen Bohinc, Karla Korade, Katarina Jerin, Nikolina Lešić, Marijana Đaković, Goran Dražić, Jean-François Dufrêche, Davor Kovačević, 2021, original scientific article

Keywords: cerium oxide, truncated octahedron nanoparticles, cubic nanoparticles, surface charge, HR-TEM, isoelectric point, density functional theory
Full text (file, 5,86 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. Modeling of plasma-activated ammonia synthesis
Katja Vodlan, Blaž Likozar, Matej Huš, 2025, review article

Keywords: plasma catalysis, ammonia synthesis, 0D chemical kinetic modeling, density functional theory, DFT, machine learning, ML, reaction mechanism
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5. Liquid organic hydrogen carrier hydrogenation–dehydrogenation
Emilija 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...

6. Linking ab initio density functional theory with modelling reaction microkinetics to understand catalytic fatty acids hydro-deoxygenation intermediate species selectivity
Matej Žula, Žan Kovačič, Vid Bačar, Michal Mazur, Matej Huš, Blaž Likozar, 2024, original scientific article

Keywords: catalysis, catalysts, catalytic reactions, fatty acids, density functional theory, DFT
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7. Characterization of structural changes in batteries by X-ray Raman and emission spectroscopy
Ava Rajh, 2025, doctoral dissertation

Keywords: X-ray Raman scattering, X-ray emission spectroscopy, density functional theory, next generation batteries
Full text (file, 35,70 MB)
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