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

Ključne besede: Auger decay, Density functional theory, Franck-Condon factor, Inner core-hole, One-center approximation, Potential energy curve, Resonant Auger spectrum, Ultrafast molecular dissociation
Celotno besedilo (datoteka, 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, izvirni znanstveni članek

Ključne besede: cerium oxide, truncated octahedron nanoparticles, cubic nanoparticles, surface charge, HR-TEM, isoelectric point, density functional theory
Celotno besedilo (datoteka, 5,86 MB) Gradivo ima več datotek! Več...

3. Scanning Tunneling Spectroscopy of correlated electron materials and molecular structures
Marion van Midden, 2021, doktorska disertacija

Ključne besede: Scanning Tunneling Microscopy (STM), Scanning Tunneling Spectroscopy (STS), Quasi-particle interference, charge density waves, molecular self-assembly, Density Functional Theory (DFT)
Celotno besedilo (datoteka, 95,88 MB)

4. Modeling of plasma-activated ammonia synthesis
Katja Vodlan, Blaž Likozar, Matej Huš, 2025, pregledni znanstveni članek

Ključne besede: plasma catalysis, ammonia synthesis, 0D chemical kinetic modeling, density functional theory, DFT, machine learning, ML, reaction mechanism
Celotno besedilo (datoteka, 3,42 MB) Gradivo ima več datotek! Več...

5. Liquid organic hydrogen carrier hydrogenation–dehydrogenation
Emilija Rakić, Miha Grilc, Blaž Likozar, 2023, pregledni znanstveni članek

Ključne besede: 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
Celotno besedilo (datoteka, 11,73 MB) Gradivo ima več datotek! Več...

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, izvirni znanstveni članek

Ključne besede: catalysis, catalysts, catalytic reactions, fatty acids, density functional theory, DFT
Celotno besedilo (datoteka, 8,65 MB) Gradivo ima več datotek! Več...

7. Characterization of structural changes in batteries by X-ray Raman and emission spectroscopy
Ava Rajh, 2025, doktorska disertacija

Ključne besede: X-ray Raman scattering, X-ray emission spectroscopy, density functional theory, next generation batteries
Celotno besedilo (datoteka, 35,70 MB)
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