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

Article

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

Bjelopetrović, Alen; Barišić, Dajana; Duvnjak, Zrinka; Džajić, Ivan; Juribašić, Marina; Halasz, Ivan; Martinez, Manuel; Budimir, Ana; Babić, Darko; Ćurić, Manda (2020) A detailed kinetico-mechanistic investigation on the palladium C–H bond activation in azobenzenes and their monopalladated derivatives. Inorganic Chemistry, 59 (23). pp. 17123-17133. ISSN 0020-1669

Boček, Ida; Hranjec, Marijana; Vianello, Robert (2022) Imidazo[4,5-b]pyridine derived iminocoumarins as potential pH probes: Synthesis, spectroscopic and computational studies of their protonation equilibria. Journal of Molecular Liquids, 355 . ISSN 01677322

Boček, Ida; Starčević, Kristina; Novak Jovanović, Ivana; Vianello, Robert; Hranjec, Marijana (2021) Novel imidazo[4,5-b]pyridine derived acrylonitriles: A combined experimental and computational study of their antioxidative potential. Journal of molecular liquids, 342 . ISSN 0167-7322

Brkljača, Zlatko; Čehić, Mirsada; Portada, Tomislav; Butumović, Marija; Bakarić, Danijela; Crnolatac, Ivo (2022) Monitoring lipid phase transition temperatures using fluorescent probes and temperature-dependent fluorescence spectroscopy. Dyes and Pigments, 206 . ISSN 0143-7208

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

Grisanti, Luca; Sapunar, Marin; Hassanali, Ali; Došlić, Nađa (2020) Toward Understanding Optical Properties of Amyloids: A Reaction Path and Nonadiabatic Dynamics Study. Journal of the American Chemical Society, 142 (42). pp. 18042-18049. ISSN 0002-7863

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

Horak, Ema; Babić, Darko; Vianello, Robert; Perin, Nataša; Hranjec, Marijana; Steinberg, Ivana (2019) Photophysical properties and immobilisation of fluorescent pH responsive aminated benzimidazo[1, 2-a]quinoline-6-carbonitriles. Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 227 . ISSN 1386-1425

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; 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

Perin, Nataša; Hok, Lucija; Beč, Anja; Persoons, Leentje; Vanstreels, Els; Daelemans, Dirk; Vianello, Robert; Hranjec, Marijana (2020) N-substituted benzimidazole acrylonitriles as in vitro tubulin polymerization inhibitors: Synthesis, biological activity and computational analysis. European journal of medicinal chemistry, 211 . ISSN 0223-5234

Piteša, Tomislav; Alešković, Marija; Becker, Kristin; Basarić, Nikola; Došlić, Nađa (2020) Photoelimination of Nitrogen from Diazoalkanes: Involvement of Higher Excited Singlet States in the Carbene Formation. Journal of the American Chemical Society, 142 (21). pp. 9718-9724. ISSN 0002-7863

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

Prlj, Antonio; Hollas, Daniel; Curchod, Basile F. E. (2023) Deciphering the Influence of Ground-State Distributions on the Calculation of Photolysis Observables. The Journal of Physical Chemistry A, 127 (35). pp. 7400-7409. ISSN 1089-5639

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

Raljević, Dubravka; Parlov Vuković, Jelena; Smrečki, Vilko; Marinić Pajc, Ljiljana; Novak, Predrag; Hrenar, Tomica; Jednačak, Tomislav; Konjević, Lucija; Pinević, Bruno; Gašparac, Tonka (2021) Machine learning approach for predicting crude oil stability based on NMR spectroscopy. Fuel (Guildford), 305 . ISSN 0016-2361

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

Tomić, Antonija; Čonkaš, Josipa; Ozretić, Petar (2024) Let’s Talk about Sex Hormone Receptors and Their Physical Interaction with Sonic Hedgehog Protein: A Computational Study with Emphasis on Progesterone Receptor. Applied Sciences, 14 (2). p. 562. ISSN 2076-3417

Totani, R.; Ljubić, Ivan; Ciavardini, A.; Grazioli, C.; Galdenzi, F.; de Simone, M.; Coreno, M. (2022) Frontier orbital stability of nitroxyl organic radicals probed by means of inner shell resonantly enhanced valence band photoelectron spectroscopy. Physical Chemistry Chemical Physics, 24 (4). pp. 1993-2003. ISSN 1463-9076

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

Vrankić, Martina; Šarić, Ankica; Nakagawa, Takeshi; Ding, Yang; Despotović, Ines; Kanižaj, Lidija; Ishii, Hirofumi; Hiraoka, Nozomu; Dražić, Goran; Lützenkirchen-Hecht, Dirk; Peter, Robert; Petravić, Mladen (2022) Pressure-induced and flaring photocatalytic diversity of ZnO particles hallmarked by finely tuned pathways. Journal of Alloys and Compounds, 894 . ISSN 09258388

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

Šarić, Ankica; Vrankić, Martina; Lützenkirchen- Hecht, Dirk; Despotović, Ines; Petrović, Željka; Dražić, Goran; Eckelt, Franz (2022) Insight into the Growth Mechanism and Photocatalytic Behavior of Tubular Hierarchical ZnO Structures: An Integrated Experimental and Theoretical Approach. Inorganic chemistry, 61 (6). pp. 2962-2979. ISSN 0020-1669

Unpublished conference/workshop items or lecture materials

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

Book

Biliškov, Nikola; Brekalo, Ivana; Martinez, Valentina (2021) Solid State Science and Research 2021 - Book of Abstracts. Ruđer Bošković Institute, Zagreb. ISBN 978-953-7941-15-4

Biliškov, Nikola; Karadeniz, Bahar; Pantalon Juraj, Natalija (2023) Solid State Science and Research 2023 - Book of Abstracts. Ruđer Bošković Institute, Zagreb. ISBN 978-953-7941-48-2

Thesis

Alić Stolar, Jasna (2023) Synthesis and properties of novel diamondoid ethers. Doctoral thesis, Sveučilište u Zagrebu, Prirodoslovno-matematički fakultet.

Piteša, Tomislav (2022) Mixed quantum-classical approach to the calculation and assignment of the time- resolved photoelectron spectra. Doctoral thesis, Sveučilište u Zagreb, Prirodoslovno-matematički fakultet.

Sapunar, Marin (2021) Toolkits for simulation and interpretation of photoinduced processes: a mixed classical-quantum approach. Doctoral thesis, Sveučilište u Zagrebu, Prirodoslovno-matematički fakultet.