Učni načrt predmeta

Predmet:
Molekulsko modeliranje s teorijo gostotnega funkcionala (DFT): molekule, površine in trdnine
Course:
Molecular modeling using density functional theory: molecules, surfaces, and bulk solids
Študijski program in stopnja /
Study programme and level
Študijska smer /
Study field
Letnik /
Academic year
Semester /
Semester
Nanoznanosti in nanotehnologije, 3. stopnja 1 1
Nanosciences and Nanotechnologies, 3rd cycle 1 1
Vrsta predmeta / Course type
Izbirni / Elective
Univerzitetna koda predmeta / University course code:
NANO3-904
Predavanja
Lectures
Seminar
Seminar
Vaje
Tutorial
Klinične vaje
work
Druge oblike
študija
Samost. delo
Individ. work
ECTS
15 15 15 105 5

*Navedena porazdelitev ur velja, če je vpisanih vsaj 15 študentov. Drugače se obseg izvedbe kontaktnih ur sorazmerno zmanjša in prenese v samostojno delo. / This distribution of hours is valid if at least 15 students are enrolled. Otherwise the contact hours are linearly reduced and transfered to individual work.

Nosilec predmeta / Course leader:
prof. dr. Anton Kokalj
Sodelavci / Lecturers:
Jeziki / Languages:
Predavanja / Lectures:
slovenščina, angleščina / Slovenian, English
Vaje / Tutorial:
Pogoji za vključitev v delo oz. za opravljanje študijskih obveznosti:
Prerequisits:
Vsebina:
Content (Syllabus outline):
Temeljna literatura in viri / Readings:
Cilji in kompetence:
Objectives and competences:
Predvideni študijski rezultati:
Intendeded learning outcomes:
Metode poučevanja in učenja:
Learning and teaching methods:
Načini ocenjevanja:
Delež v % / Weight in %
Assesment:
Seminar
50 %
Seminar
Ustni izpit
50 %
Oral exam
Reference nosilca / Lecturer's references:
1. POBERŽNIK, Matic, COSTA, Dominique, HEMERYCK, Anne, KOKALJ, Anton. Insight into the bonding of silanols to oxidized aluminum surfaces. The Journal of Physical Chemistry. C, Nanomaterials and interfaces, ISSN 1932-7447, 2018, vol. 122, no. 17, str. 9417-9431, doi: 10.1021/acs.jpcc.7b12552. [COBISS.SI-ID 31359783].
2. POBERŽNIK, Matic, KOKALJ, Anton. Origin of surprising attractive interactions between electronegative oxygen adatoms on aluminum surfaces. The Journal of Physical Chemistry. C, Nanomaterials and interfaces, ISSN 1932-7447, 2016, vol. 120, no. 45, str. 25915-25922, doi: 10.1021/acs.jpcc.6b08894. [COBISS.SI-ID 29992743].
3. KOKALJ, Anton. Ab initio modeling of the bonding of benzotriazole corrosion inhibitor to reduced and oxidized copper surfaces. Faraday Discussions, ISSN 1359-6640, 2015, vol. 180, str. 415-438, doi: 10.1039/C4FD00257A. [COBISS.SI-ID 28748327].
4. KOKALJ, Anton, COSTA, Dominique. Molecular modeling of corrosion inhibitors. V: WANDELT, Klaus (ur.). Encyclopedia of interfacial chemistry : surface science and electrochemistry. Oxford: Elsevier. 2018, str. 332-345, doi: 10.1016/B978-0-12-409547-2.13444-4. [COBISS.SI-ID 31421735].
5. KOKALJ, Anton. Computer-aided design of the reaction site in heterogeneous catalysis. V: MEYERS, Robert A. (ur.). Encyclopedia of complexity and systems science, (SpringerLink). New York: Springer, 2014, str. 1-41, doi: 10.1007/978-3-642-27737-5_89-3. [COBISS.SI-ID 28690215].