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Items where Subject is "NATURAL SCIENCES > Chemistry > Theoretical Chemistry"

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Number of items at this level: 23.


Babić, Darko; Klein, Douglas J.; Smith, David M. (2013) Staggered benzenoid pairs as potential spin coupling systems. MATCH Communications in Mathematical and in Computer Chemistry, 69 (3). pp. 649-676. ISSN 0340-6253


Cvitaš, Marko Tomislav (2018) Quadratic String Method for Locating Instantons in Tunneling Splitting Calculations. Journal of Chemical Theory and Computation, 14 (3). pp. 1487-1500. ISSN 1549-9618


Despotović, Ines; Vianello, Robert (2014) Engineering exceptionally strong oxygen superbases with 1, 8-diazanaphthalene di-N-oxides. Chemical communications, 50 (75). pp. 10941-10944. ISSN 1359-7345


Gundić, Mario; Tomić, Antonija; Wade, Rebecca C.; Matovina, Mihaela; Karačić, Zrinka; Kazazić, Saša; Tomić, Sanja (2016) Human DPP III – Keap1 Interactions : A Combined Experimental And Computational study. Croatica Chemica Acta, 89 (2). pp. 217-228. ISSN 0011-1643


Hanževački, Marko; Banhatti, Radha Dilip; Čondić-Jurkić, Karmen; Smith, Ana-Sunčana; Smith, David M. (2019) Exploring Reactive Conformations of Coenzyme A during Binding and Unbinding to Pyruvate Formate–Lyase. Journal of Physical Chemistry A, 123 (43). pp. 9345-9356. ISSN 1089-5639

Hok, Lucija; Ulm, Lea; Tandarić, Tana; Krivohlavek, Adela; Šakić, Davor; Vrček, Valerije (2018) Chlorination of 5-fluorouracil: Reaction mechanism and ecotoxicity assessment of chlorinated products. Chemosphere, 207 (18). pp. 612-619. ISSN 0045-6535


Jaiswal, Neeraj; Kovačević, Goran; Pivac, Branko (2015) Reconstructed graphene nanoribbon as a sensor for nitrogen based molecules. Applied Surface Science, 357 . pp. 55-59. ISSN 0169-4332

Jaiswal, Neeraj K.; Kovačević, Goran (2019) Sarin chemisorbent based on cobalt-doped graphene. Applied Surface Science, 480 . pp. 759-764. ISSN 0169-4332


Kovačević, Borislav; Borislav, Kovačević; Babić, Darko; Bilić, Luka; Hanževački, Marko; Sandala, Gregory M.; Radom, Leo; Smith, David M. (2018) Computational Tale of Two Enzymes: Glycerol Dehydration With or Without B12. Journal of the American Chemical Society, 140 (27). pp. 8487-8496. ISSN 0002-7863

Kovačević, Goran Molcas introduction lab. In: Molcas Users workshop (6 February 2017 - 10 February 2017) Hebrew university, Jerusalem, Israel.

Kovačević, Goran; Nicoleau, Luc; Nonat, Andre; Veryazov, Valera (2016) Revised atomistic models of the crystal structure of C–S–H with high C/S ratio. Zeitschrift für Physikalische Chemie . ISSN 0942-9352 (In Press)

Kovačević, Goran; Persson, Björn; Nicoleau, Luc; Nonat, Andre; Veryazov, Valera (2015) Atomistic modeling of crystal structure of Ca1.67SiHx. Cement and Concrete Research, 67 . pp. 197-203. ISSN 0008-8846

Kovačević, Goran; Pivac, Branko (2017) Reactions in silicon–nitrogen plasma. Physical Chemistry Chemical Physics, 19 (5). pp. 3826-3836. ISSN 1463-9076

Kovačević, Goran; Pivac, Branko (2014) Structure, defects, and strain in silicon-silicon oxide interfaces. Journal of Applied Physics, 115 . 043531. ISSN 0021-8979

Kovačević, Goran; Sabljić, Aleksandar (2016) Atmospheric oxidation of halogenated aromatics: comparative analysis of reaction mechanisms and reaction kinetics. Environmental Science: Processes and Impacts . ISSN 2050-7887

Kovačević, Goran; Veryazov, Valera (2015) Luscus: molecular viewer and editor for MOLCAS. Journal of Cheminformatics, 7 . 16/1-16/10. ISSN 1758-2946


Lõkov, Märt; Tshepelevitsh, Sofja; Heering, Agnes; Plieger, Paul G.; Vianello, Robert; Leito, Ivo (2017) On the Basicity of Conjugated Nitrogen Heterocycles in Different Media. European Journal of Organic Chemistry, 2017 (30). pp. 4475-4489. ISSN 1434-193X


Maršavelski, Aleksandra (2016) A novel antimicrobial target—expanded and revisited mode of action of pantothenamides. RSC Advances, 6 (50). pp. 44888-44895. ISSN 2046-2069


Ponzi, Aurora; Sapunar, Marin; Angeli, Celestino; Cimiraglia, Renzo; Došlić, Nađa; Decleva, Piero (2016) Photoionization of furan from the ground and excited electronic states. Journal of Chemical Physics, 144 (8). ISSN 0021-9606


Radaković, Jana; Batalović, Katarina; Umićević, Ana; Miletić, Goran I. (2017) Theoretical investigation of interaction of hydrogen and intermetallic compound YCo5. Journal of Alloys and Compounds, 726 . pp. 1085-1091. ISSN 0925-8388


Saftić, Dijana; Vianello, Robert; Žinić, Biserka (2015) 5-Triazolyluracils and Their N1-Sulfonyl Derivatives: Intriguing Reactivity Differences in the Sulfonation of Triazole N1'-Substituted and N1'-Unsubstituted Uracil Molecules. European Journal of Organic Chemistry (35). pp. 7695-7704. ISSN 1434-193X


Tyagi, Neha; Jaiswal, Neeraj; Kovačević, Goran; Srivastava, Pankaj (2017) On the evolution and electronic properties of self-assembled gold nanowires. Computational Materials Science, 130 . pp. 222-231. ISSN 0927-0256


Xie, Weiwei; Sapunar, Marin; Došlić, Nađa; Sala, Matthieu; Domcke, Wolfgang (2019) Assessing the performance of trajectory surface hopping methods: Ultrafast internal conversion in pyrazine. Journal of Chemical Physics, 150 (15). ISSN 0021-9606

This list was generated on Fri Apr 23 06:41:15 2021 CEST.
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