dr. Anton Kokalj [16188]

1. KOKALJ, Anton, GAVA, Paola, GIRONCOLI, Stefano de, BARONI, Stefano. What determines the catalyst's selectivity in the ethylene epoxidation reaction. Journal of catalysis. 2008, vol. 254, no. 2, str. 304-309. ISSN 0021-9517. http://dx.doi.org/10.1016/j.jcat.2008.01.008. [COBISS.SI-ID 21489447]

2. KOKALJ, Anton, DOMINKO, Robert, MALI, Gregor, MEDEN, Anton, GABERŠČEK, Miran, JAMNIK, Janko. Beyond one-electron reaction in Li cathode materials : designing ▫$Li_2Mn_xFe_{1-x}SiO_4$▫. Chemistry of materials. [Print ed.]. 2007, vol. 19, no. 15, str. 3633-3640. ISSN 0897-4756. [COBISS.SI-ID 3734554]

3. KOKALJ, Anton, BONINI, Nicola, GIRONCOLI, Stefano de, SBRACCIA, Carlo, FRATESI, Guido, BARONI, Stefano. Methane dehydrogenation on Rh@Cu(111) : a first-principles study of a model catalyst. Journal of the American Chemical Society : JACS. 2006, vol. 128, str. 12448-12454. ISSN 0002-7863. [COBISS.SI-ID 20356391]

4. KOKALJ, Anton, MATSUSHIMA, Tatsuo. A density-functional theory study of the interaction of ▫$N_2O$▫ with Rh(110). The Journal of chemical physics. 2005, vol. 122, str. 034708-1-034708-10. ISSN 0021-9606. [COBISS.SI-ID 18700583]

5. KOKALJ, Anton, BONINI, Nicola, SBRACCIA, Carlo, GIRONCOLI, Stefano de, BARONI, Stefano. Engineering the reactivity of metal catalysts : a model study of methane dehydrogenation on Rh(111). Journal of the American Chemical Society : JACS. 2004, vol. 126, str. 16732-16733. ISSN 0002-7863. [COBISS.SI-ID 18694695]

6. KOKALJ, Anton, KOBAL, Ivan, MATSUSHIMA, Tatsuo. A DFT study of the structures of ▫$N_2O$▫ adsorbed on the Pd(110) surface. The journal of physical chemistry. B, Condensed matter, materials, surfaces, interfaces & biophysical. 2003, vol. 107, str. 2741-2747. ISSN 1520-6106. [COBISS.SI-ID 17427239]

7. KOKALJ, Anton, DAL CORSO, A., GIRONCOLI, S. de, BARONI, S. The interaction of ethylene with perfect and defective Ag(001) surfaces. The journal of physical chemistry. B, Condensed matter, materials, surfaces, interfaces & biophysical. 2002, vol. 106, str. 9839-9846. ISSN 1520-6106. [COBISS.SI-ID 17144359]

8. KOKALJ, Anton. XCrySDen - a new program for displaying crystalline structures and electron densities. Journal of Molecular Graphics & Modelling. [Print ed.]. 1999, vol. 17, str. 176-179. ISSN 1093-3263. [COBISS.SI-ID 14935335]

9. KOKALJ, Anton. An ab initio study of adsorption and dissociation of ▫$N_2$▫ on Rh(110) and Pd(110). V: The 15th CRC International Symposium on "Catalytic Reaction Dynamics and Surface Nano-Structures" : Oct. 27-29,2004, Hokkaido, University, Sapporo, Japan. [S.l.: s.n.], 2004. Str. 122-128. [COBISS.SI-ID 18698535]

10. KOKALJ, Anton. Computer-aided design of the reaction site : a model study of methane dehydrogenation on Rh@Cu(111) : [invited talk]. V: Book of abstracts, program, list of participants. Third Humboldt Conference on Computational Chemistry, Varna, Bulgaria, 24-28, 2006. [S. l.: s. n.], 2006. Str. 21. ISBN 954-323-199-0, ISBN 978-954-323-199-7. [COBISS.SI-ID 20357927]