• Bis-phosphines as Metal-Free Catalysts for Small Molecules' Activation - Design and Synthesis - CatDesSyn

  16.12.2024 - 15.12.2027 | 182,275.00 EUR

  CroRISIRB

• „Metal-Free Catalysts for Small Molecules' Activation - Design and Synthesis" - CatDesSyn

  05.04.2024 - 04.04.2025 | 5,250.00 EUR

  CroRISIRB

• Računalno proučavanje koenzim B12-ovisne fermentacije diola

  15.02.2008 - 02.09.2009 | 52,000.00 HRK

  CroRISIRB

Original scientific paper

• Mlakić, Milena; Talić, Stanislava; Odak, Ilijana; Roca, Sunčica; Šagud, Ivana; Barić, Danijela; Škorić, Irena | Novel resveratrol-inspired thieno-benzimidazoles and thieno-oxazoles – synthesis, selective butyrylcholinesterase inhibition and molecular modeling // Bioorganic chemistry, 180 (2026), 110096, 20. doi: 10.1016/j.bioorg.2026.110096

  doiwww.sciencedirect.compapers.ssrn.com

• Matošević, Ana; Maraković, Nikola; Barić, Danijela; Igert, Alexandre; Brazzolotto, Xavier; Kovarik, Zrinka; Bosak, Anita | Integrative structural and kinetic analysis of the molecular basis for reduced carbamate inhibition in atypical butyrylcholinesterase // Chemico-biological interactions, 435 (2026), 112134, 16. doi: 10.1016/j.cbi.2026.112134

  doiwww.sciencedirect.com

• Jelčić, Antonija; Talić, Stanislava; Odak, Ilijana; Mlakić, Milena; Lasić, Zlata; Roca, Sunčica; Šagud, Ivana; Bruketa, Tea; Bosnar, Martina; Barić, Danijela et al. | Exploring the selective butyrylcholinesterase inhibition potential of phenol carbamates: Experimental and computational study // European journal of medicinal chemistry, 302 (2026), Part 3; 118375, 14. doi: 10.1016/j.ejmech.2025.118375

  doiwww.sciencedirect.com

• Glasovac, Zoran; Barić, Danijela; Despotović, Ines; Kovačević, Borislav | Phosphazenyl Phosphine Proton Sponges: Does the Proton-Chelating Effect Enhance Their Basicity? // International journal of molecular sciences, 26 (2025), 11; 5058, 17. doi: 10.3390/ijms26115058

  doifulir.irb.hrwww.mdpi.com

• Jelčić, Antonija; Raspudić, Anamarija; Barić, Danijela; Ratković, Ana; Šagud, Ivana; Pongrac, Paula; Štefok, Dora; Bosnar, Martina; Roca, Sunčica; Lasić, Zlata et al. | Charged thienobenzo-1,2,3-triazoles as especially potent non-selective cholinesterase inhibitors: Design, anti-inflammatory activity and computational study // Pharmaceuticals, 18 (2025), 7; 1032, 17. doi: 10.3390/ph18071032

  doiwww.mdpi.comfulir.irb.hr

• Raspudić, Anamarija; Odak, Ilijana; Mlakić, MIlena; Jelčić, Antonija; Bulava, Karla; Karadža, Karla; Milašinović, Valentina; Šagud, Ivana; Pongrac, Paula; Štefok, Dora et al. | Heterostilbene carbamates with selective and remarkable butyrylcholinesterase inhibition: computational study and physico-chemical properties // Biomolecules, 15 (2025), 6; 825, 26. doi: 10.3390/biom15060825

  doifulir.irb.hrwww.mdpi.com

• Sviben, Maja; Odak, Ilijana; Barić, Danijela; Mlakić, Milena; Horváth, Ottó; Fodor, Lajos; Roca, Sunčica; Šagud, Ivana; Škorić, Irena | Resveratrol-based carbamates as selective butyrylcholinesterase inhibitors: design, synthesis, computational study and biometal complexation capability // Molecules, 30 (2025), 2; 316, 23. doi: 10.3390/molecules30020316

  doiwww.mdpi.comfulir.irb.hr

• Mlakić, Milena; Sviben, Maja; Ratković, Ana; Raspudić, Anamarija; Barić, Danijela; Šagud, Ivana; Lasić, Zlata; Odak, Ilijana; Škorić, Irena | Efficient access to new thienobenzo-1,2,3-triazolium salts as preferred dual cholinesterase inhibitors // Biomolecules, 14 (2024), 11; 1391, 22. doi: 10.3390/biom14111391

  doiwww.mdpi.comdx.doi.orgfulir.irb.hr

• Mlakić, Milena; Talić, Stanislava; Odak, Ilijana; Barić, Danijela; Šagud, Ivana; Škorić, Irena | Cholinesterase inhibition and antioxidative capacity of new heteroaromatic resveratrol analogs: synthesis and physico—chemical properties // International journal of molecular sciences, 25 (2024), 13; 7401, 24. doi: 10.3390/ijms25137401

  doiwww.mdpi.comfulir.irb.hrdx.doi.org

• Mlakić, Milena; Barić, Danijela; Ratković, Ana; Šagud, Ivana; Čipor, Ivona; Piantanida, Ivo; Odak, Ilijana; Škorić, Irena | New charged cholinesterase inhibitors: design, synthesis, and characterization // Molecules, 29 (2024), 7; 1622, 25. doi: 10.3390/molecules29071622

  doiwww.mdpi.comdx.doi.orgfulir.irb.hr

• Mlakić, Milena; Odak, Ilijana; Barić, Danijela; Talić, Stanislava; Šagud, Ivana; Štefanić, Zoran; Molčanov, Krešimir; Lasić, Zlata; Kovačević, Borislav; Škorić, Irena | New resveratrol analogs as improved biologically active structures: design, synthesis and computational modeling // Bioorganic chemistry, 143 (2024), 106965, 18. doi: 10.1016/j.bioorg.2023.106965

  doiwww.sciencedirect.comdx.doi.orgfulir.irb.hr

• Mlakić, Milena; Selec, Ida; Ćaleta, Irena; Odak, Ilijana; Barić, Danijela; Ratković, Ana; Molčanov, Krešimir; Škorić, Irena | New thienobenzo/naphtho-triazoles as butyrylcholinesterase inhibitors: design, synthesis and computational study // International journal of molecular sciences, 24 (2023), 6; 5879, 18. doi: 10.3390/ijms24065879

  doiwww.mdpi.comfulir.irb.hrdx.doi.org

• Mlakić, Milena; Odak, Ilijana; Faraho, Ivan; Bosnar, Martina; Banjanac, Mihailo; Lasić, Zlata; Marinić, Željko; Barić, Danijela; Škorić, Irena | Synthesis, photochemistry, computational study and potential application of new styryl-thiophene and naphtho-thiophene benzylamines // International journal of molecular sciences, 24 (2023), 1; 610, 21. doi: 10.3390/ijms24010610

  doidx.doi.orgwww.mdpi.comfulir.irb.hrfulir.irb.hr

• Mlakić, Milena; Đurčević, Ema; Odak, Ilijana; Barić, Danijela; Juričević, Ines; Šagud, Ivana; Burčul, Franko; Lasić, Zlata; Marinić, Željko; Škorić, Irena | Thieno-thiazolostilbenes, thienobenzo-thiazoles and naphtho-oxazoles: Computational study and cholinesterase inhibitory activity // Molecules, 28 (2023), 9; 3781, 22. doi: 10.3390/molecules28093781

  doiwww.mdpi.comfulir.irb.hrdx.doi.org

• Mlakić, Milena; Faraho, Ivan; Odak, Ilijana; Kovačević, Borislav; Raspudić, Anamarija; Šagud, Ivana; Bosnar, Martina; Škorić, Irena; Barić, Danijela | Cholinesterase inhibitory and anti-inflammatory activity of the naphtho- and thienobenzo-triazole photoproducts: experimental and computational study // International journal of molecular sciences, 24 (2023), 19; 14676, 21. doi: 10.3390/ijms241914676

  doiwww.mdpi.comdx.doi.orgfulir.irb.hr

• Mlakić, Milena ; Fodor, Lajos ; Odak, Ilijana ; Horváth, Ottó ; Lovrić, Marija Jelena ; Barić, Danijela ; Milašinović, Valentina ; Molčanov, Krešimir ; Marinić, Željko ; Lasić, Zlata et al. | Resveratrol-maltol and resveratrol-thiophene hybrids as cholinesterase inhibitors and antioxidants: Synthesis, bio-metal chelating capability and crystal structure // Molecules, 27 (2022), 19; 6379, 26. doi: 10.3390/molecules27196379

  doifulir.irb.hrwww.mdpi.com

• Elsinghorst, Paul W. ; Wille, Timo ; Barić, Danijela ; Mertens, Matthias. D. ; Baumann, Madlen ; Küppers, Jim ; Gütschow, Michael | Aminoalkoxy-substituted coumarins: Synthesis and evaluation for reactivation of inhibited human acetylcholinesterase // Archiv der pharmazie, 355 (2022), 11; e2200208, 11. doi: 10.1002/ardp.202200208

  doionlinelibrary.wiley.comfulir.irb.hr

• Mlakić, Milena ; Odak, Ilijana ; Faraho, Ivan ; Talić, Stanislava ; Bosnar, Martina ; Lasić, Kornelija ; Barić, Danijela ; Škorić, Irena | New naphtho/thienobenzo-triazoles with interconnected anti-inflammatory and cholinesterase inhibitory activity // European journal of medicinal chemistry, 241 (2022), 114616, 14. doi: 10.1016/j.ejmech.2022.114616

  doiwww.sciencedirect.comdx.doi.org

• Modrić, Marina ; Božičević, Marin ; Odak, Ilijana ; Talić, Stanislava ; Barić, Danijela ; Mlakić, Milena ; Raspudić, Anamarija ; Škorić, Irena | The structure-activity relationship and computational studies of 1,3-thiazole derivatives as cholinesterase inhibitors with anti-inflammatory activity // Comptes rendus. Chimie, 25 (2022), 267-279. doi: 10.5802/crchim.201

  doicomptes-rendus.academie-sciences.frfulir.irb.hr

• Mlakić, Milena ; Faraho, Ivan ; Odak, Ilijana ; Talić, Stanislava ; Vukovinski, Ana ; Raspudić, Anamarija ; Bosnar, Martina ; Zadravec, Rahela ; Ratković, Ana ; Lasić, Kornelija et al. | Synthesis, photochemistry and computational study of novel 1,2,3-triazole heterostilbenes: expressed biological activity of their electrocyclization photoproducts // Bioorganic chemistry, 121 (2022), 105701, 21. doi: 10.1016/j.bioorg.2022.105701

  doidx.doi.orgwww.sciencedirect.com

• Mlakić, Milena; Čadež, Tena; Barić, Danijela; Puček, Ivana; Ratković, Ana; Marinić, Željko; Lasić, Kornelija; Kovarik, Zrinka; Škorić, Irena | New uncharged 2-thienostilbene oximes as reactivators of organophosphate-inhibited cholinesterases // Pharmaceuticals, 14 (2021), 11; 1147, 21. doi: 10.3390/ph14111147

  doiwww.mdpi.comdx.doi.orgfulir.irb.hr

• Ratković, Ana ; Mlakić, Milena ; Dehaen, Wim ; Opsomer, Tomas ; Barić, Danijela ; Škorić, Irena | Synthesis and photochemistry of novel 1,2,3-triazole di-heterostilbenes. An experimental and computational study // Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 261 (2021), 120056, 14. doi: 10.1016/j.saa.2021.120056

  doiwww.sciencedirect.comdx.doi.org

• Bilić, Luka ; Barić, Danijela ; Sandala, Gregory M ; Smith, David M. ; Kovačević, Borislav | Glycerol as a Substrate and Inactivator of Coenzyme B12‐Dependent Diol Dehydratase // Chemistry : a European journal, 27 (2021), 29; 7930-7941. doi: 10.1002/chem.202100416

  doichemistry-europe.onlinelibrary.wiley.comdoi.org

• Ratković, Ana ; Pavlović, Kristina ; Barić, Danijela ; Marinić, Željko ; Grgičević, Ivan ; Škorić, Irena | Modeling and synthesis of novel oxime derivatives as potential cholinesterase inhibitors // Journal of molecular structure, 1200 (2020), 127149-127149. doi: 10.1016/j.molstruc.2019.127149

  doiwww.sciencedirect.comdx.doi.org

• Čadež, Tena ; Grgičević, Ana ; Ahmetović, Ramiza ; Barić, Danijela ; Maček Hrvat, Nikolina ; Kovarik, Zrinka ; Škorić, Irena | Benzobicyclo[3.2.1]octene derivatives as a new class of cholinesterase inhibitors // Molecules, 25 (2020), 21; 4872, 24. doi: 10.3390/molecules25214872

  doiwww.mdpi.comdx.doi.org

• Grgičević, Ana ; Fodor, Lajos ; Barić, Danijela ; Poje, Margareta ; Marinić, Željko ; Horváth, Ottó ; Škorić, Irena | Synthesis, photochemistry and photophysics of new butadiene derivatives: Influence of the fluoro, dimethylamino and nitro substituents on the molecular structure and photoinduced behavior // Journal of photochemistry and photobiology. A, Chemistry, 400 (2020), 112690-112690. doi: 10.1016/j.jphotochem.2020.112690

  doiwww.sciencedirect.comdx.doi.org

• Ullrich, Sebastian ; Barić, Danijela ; Xie, Xiulan ; Kovačević, Borislav ; Sundermeyer, Jörg | Basicity Enhancement by Multiple Intramolecular Hydrogen Bonding in Organic Superbase N, N′, N″, N‴-Tetrakis(3- (dimethylamino)propyl)triaminophosphazene // Organic letters, 21 (2019), 22; 9142-9146. doi: 10.1021/acs.orglett.9b03521

  doipubs.acs.orgdoi.org

• Barić, Danijela | Utilizing the Azaazulene Scaffolds in the Design of New Organic Superbases // ACS Omega, 4 (2019), 12; 15197-15207. doi: 10.1021/acsomega.9b02087

  doidoi.orgpubs.acs.orgfulir.irb.hr

• Bilić, Luka ; Barić, Danijela ; Banhatti, Radha Dilip ; Smith, David M. ; Kovačević, Borislav | Computational Study of Glycerol Binding within the Active Site of Coenzyme B12-Dependent Diol Dehydratase // The journal of physical chemistry. B, Condensed matter, materials, surfaces, interfaces & biophysical, 123 (2019), 29; 6178-6187. doi: 10.1021/acs.jpcb.9b04071

  doidoi.orgpubs.acs.org

• Kovačević, Borislav ; Barić, Danijela ; Babić, Darko ; Bilić, Luka ; Hanževački, Marko ; Sandala, Gregory M. ; Radom, Leo ; Smith, David M. | Computational Tale of Two Enzymes: Glycerol Dehydration With or Without B12 // Journal of the American Chemical Society, 140 (2018), 27; 8487-8496. doi: 10.1021/jacs.8b03109

  doipubs.acs.org

• Barić, Danijela ; Kovačević, Borislav | Cyclopropenimine as pincer ligand and strong electron donor in proton sponges // Journal of physical organic chemistry, 29 (2016), 12; 750-758. doi: 10.1002/poc.3579

  doionlinelibrary.wiley.com

• Suć, Josipa ; Barić, Danijela ; Jerić, Ivanka | Multicomponent synthesis of hydrazino depsipeptides // RSC Advances, 6 (2016), 102; 99664-99675. doi: 10.1039/c6ra23317a

  doipubs.rsc.orgdoi.orgfulir.irb.hr

• Stolić, Ivana ; Barić, Danijela ; Kazazić, Snježana ; Bratoš, Igor ; Bajić, Miroslav | Mechanistic investigation of charge-remote and charge-driven fragmentation processes in 2,5- diphenyl-3,4-ethylenedioxythiophene diamidines // RCM. Rapid communications in mass spectrometry, 30 (2016), 7; 933-943. doi: 10.1002/rcm.7523

  doianalyticalsciencejournals.onlinelibrary.wiley.com

• Barić, Danijela ; Kovačević, Borislav | Designing a next generation of proton sponges: cyclopropeniminophosphazenes as the strongest pincer ligands // Tetrahedron letters, 57 (2016), 3; 442-445. doi: 10.1016/j.tetlet.2015.12.054

  doidx.doi.orgwww.sciencedirect.com

• Dragičević, Ivan ; Barić, Danijela ; Kovačević, Borislav ; Golding, Bernard T. ; Smith, David Matthew | Non-enzymatic Ribonucleotide Reduction in the Prebiotic Context // Chemistry : a European journal, 21 (2015), 16; 6132-6143. doi: 10.1002/chem.201405741

  doionlinelibrary.wiley.com

• Barić, Danijela ; Kovačević, Borislav | Towards the Strongest Neutral Organic Superbases Based on Intramolecular H-bonds // Croatica chemica acta, 87 (2014), 4; 459-464. doi: 10.5562/cca2490

  doihrcak.srce.hr

• Barić, Danijela ; Dragičević, Ivan ; Kovačević, Borislav | Cyclopropenimine as a hydrogen bond acceptor— towards the strongest non-phosphorus superbases // Tetrahedron, 70 (2014), 45; 8571-8576. doi: 10.1016/j.tet.2014.09.068

  doiwww.sciencedirect.com

• Barić, Danijela ; Dragičević, Ivan ; Kovačević, Borislav | Design of Superbasic Guanidines: The Role of Multiple Intramolecular Hydrogen Bonds // Journal of organic chemistry, 78 (2013), 8; 4075-4082. doi: 10.1021/jo400396d

  doipubs.acs.org

• Sandala, Gregory M. ; Kovačević, Borislav ; Barić, Danijela ; Smith, David M. ; Radom, Leo | On the Reaction of Glycerol Dehydratase with But-3-ene-1, 2-diol // Chemistry : a European journal, 15 (2009), 19; 4865-4873. doi: 10.1002/chem.200802640

  doionlinelibrary.wiley.comdoi.org

• Barić, Danijela ; Maksić, Zvonimir | The Baeyer strain is strongly affected by the nucleus-electron attraction - a comment on the Letter of G. Hohlneicher and L. Packschies [Tetrahedron Lett. 2007, 48, 6429-6433] // Tetrahedron letters, 49 (2008), 8; 1428-1431. doi: 10.1016/j.tetlet.2007.12.036

  doiwww.sciencedirect.com

• Maksić, Zvonimir ; Barić, Danijela ; Muller, Thomas | Clar's Sextet Rule Is a Consequence of the Sigma-Electron Framework // The journal of physical chemistry. A, 110 (2006), 33; 10135-10147-x

• Barić, Danijela ; Kovačević, Borislav ; Maksić, Zvonimir ; Mueller, Thomas | A Novel Approach in Analyzing Aromaticity by Homo- and Isostructural Reactions: An Ab Initio Study of Fluorobenzenes // The journal of physical chemistry. A, 109 (2005), 46; 10594-10606-x

• Barić, Danijela ; Maksić, Zvonimir | On the origin of Baeyer strain in molecules - an ab initio and DFT analysis // Theoretical chemistry accounts, 114 (2005), 1-3; 222-228-x

• Kovačević, Borislav ; Barić, Danijela ; Maksić, Zvonimir ; Mueller, Thomas | Dominant Role of the Pi Framework in Cyclobutadiene // The journal of physical chemistry. A, 108 (2004), 9126-9133-x

• Kovačević, Borislav ; Barić, Danijela ; Maksić, Zvonimir ; Müller, Thomas | The Origin of Aromaticity - The Important Role of the Sigma Electrons in Benzene // ChemPhysChem, 5 (2004), 1352-1364-x

• Barić, Danijela ; Maksić, Zvonimir B. ; Vianello, Robert | On the Atomic Additivity of the Zero Point Vibrational Energy in Molecules // Journal of molecular structure. Theochem, 1-3 (2004), 672; 201-207-x

• Kovačević, Borislav ; Barić, Danijela ; Maksić, Zvonimir B | Basicity of Exceedingly Strong Non-ionic Organic Bases in Acetonitrile - Verkade's Superbase and Some Related Phosphazenes // New journal of chemistry, 28 (2004), 284-288-x

• Barić, Danijela ; Maksić, Zvonimir B. | Atomic Additivity of the Correlation Energy in Molecules by the DFT-B3LYP Scheme // The journal of physical chemistry. A, 107 (2003), 51; 11577-11586-x

• Barić, Danijela ; Maksić, Zvonimir B. | Nonadditivity of the Static Correlation Energy of pi-Electrons in Planar Molecules as a Manifestation of Anti/aromaticity // Journal of physical organic chemistry, 16 (2003), 10; 753-763-x

• Barić, Danijela ; Maksić, Zvonimir B. ; Yanez, Manuel | Atomic Additivity of the Correlation Energy in Molecules - An Ab Initio MP4 and G3 Study // Molecular physics, 101 (2003), 1377-1387-x

• Barić, Danijela ; Maksić, Zvonimir B. | The Additivity of the Correlation Energy in Organic 3D Molecules // The journal of physical chemistry. A, 106 (2002), 8; 1612-1618-x

• Maksić, Zvonimir B. ; Smith, David M. ; Barić, Danijela | The Additivity of the pi-Electron Correlation Energy in Planar Heteroatomic Molecules // Chemical physics letters, 269 (2001), 1/3; 11-28. doi: 10.1016/S0301-0104(01)00367-6

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• Smith, David M. ; Barić, Danijela ; Maksić, Zvonimir B. | On The Corellation Energy Features in Planar Heteroatomic Molecular Systems // The Journal of chemical physics, 115 (2001), 8; 3474-3483

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• Maksić, Zvonimir B. ; Barić, Danijela ; Petanjek, Ines | On the Correlation Energy of pi-Electrons in Planar Hydrocarbons // The journal of physical chemistry. A, 104 (2000), 46; 10873-10881. doi: 10.1021/jp0015473

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• Maksić, Zvonimir B. ; Barić, Danijela ; Kovačević, Borislav | Absolute proton affinities of biphenyl and its derivatives // Journal of the Chemical Society. Perkin transactions II, 5 (1999), 1011-1017. doi: 10.1039/A808501C

  doipubs.rsc.org

Short communication

• Barić, Danijela; Damjanović, Mario; Glasovac, Zoran; Despotović, Ines; Kovačević, Borislav | Protonated bisphosphines: a new class of powerful hydride donors capable of CO2 reduction // Chemical communications, 62 (2026), 16; 4833-4837. doi: 10.1039/d5cc06952a

  doifulir.irb.hrpubs.rsc.org

Conference abstract

• Škorić, Irena; Mlakić, Milena; Odak, Ilijana; Talić, Stanislava; Barić, Danijela | Synthesis, computational study, and biological assessment of novel benzimidazole and oxazole derivatives of phenols and carbamates incorporating diarylethene motif // Solutions in Chemistry 2026 × RICHEM 2026 : Book of Abstracts / Rezić Meštrović, Iva; Šekutor, Marina; Usenik, Andrea et al. (ur.). | Zagreb: Hrvatsko kemijsko društvo, 2026. str. 151-151

• Mlakić, Milena ; Odak, Ilijana ; Barić, Danijela ; Kovačević, Boris ; Fodor, Lajos ; Horváth, Ottó ; Škorić, Irena | Resveratrol hybrids as cholinesterase inhibitors and antioxidants: synthesis, bio-metal chelating capability and computational study // 28th Croatian Meeting of Chemists and Chemical Engineers (28HSKIKI): Book of Abstracts / Rogošić, Marko (ur.). | Zagreb: Hrvatsko društvo kemijskih inženjera i tehnologa (HDKI), 2023. str. 104-104

  www.hdki.hr

• Mlakić, Milena; Čadež, Tena; Barić, Danijela; Kovarik, Zrinka; Škorić, Irena | In Vitro Evaluation of Uncharged Thienostilbene Oximes as Reactivatiors of Organophosphate- inhibited Cholinesterases // 17th International Symposium on Cholinergic Mechanisms (ISCM2022) : Programme and Abstracts. | Zagreb: Institut za medicinska istraživanja i medicinu rada, 2022. str. 68-68

• Mlakić, Milena; Čadež, Tena; Barić, Danijela; Kovarik, Zrinka; Škorić, Irena | New Uncharged 2-Thienostilbenes Oximes as Reactivators of cholinesterases // XIV. susret mladih kemijskih inženjera : knjiga sažetaka = XIV Meeting of Young Chemical Engineers : Book of Abstracts. | Zagreb: Hrvatsko društvo kemijskih inženjera i tehnologa (HDKI), 2022. str. 126-126

  www.hdki.hr

• Mlakić, Milena ; Odak, Ilijana ; Talić, Stanislava ; Faraho, Ivan ; Bosnar, Martina ; Barić, Danijela ; Škorić, Irena | Synthesis, photochemistry and biological activity of new 1,2,3-triazolostilbenes. An experimental and computational study // 27th Croatian Meeting of Chemists and Chemical Engineers and 5th Symposium Vladimir Prelog : Book of Abstracts. | Hrvatsko kemijsko društvo, 2021. str. 135-135

  27hskiki.hkd.hr

• Barić, Danijela; Dragičević, Ivan; Kovačević, Borislav; Golding, Bernard T.; Smith, David Matthew | Reduction of Ribonucleotide in Prebiotic Conditions // MIPoMat Workshop Innovative Surfaces and Materials 2016, Book of Abstracts. | 2016. str. 23.-23

  mipomat-workshop.irb.hr

• Jerić, Ivanka ; Suć, Josipa ; Barić, Danijela | Multicomponent synthesis of hydrazino depsipeptides. | 2016

• Barić, Danijela ; Dragičević, Ivan ; Kovačević, Borislav | Design of Organophosphorus Superbases with Multiple Intramolecular Hydrogen Bonds // Book of Abstracts. | Dublin, 2014. str. 173-173

• Barić, Danijela | Computational Study of the Inactivation of B12-Dependent Dehydratases. | 2013

• Stolić, Ivana ; Barić, Danijela ; Kazazić, Snježana ; Bratoš, Igor ; Bajić, Miroslav | Analysis of Fragmentation of Diphenylamidine Derivatives of EDOT by ESI-MS/MS Methode and DFT Calculations // 23. hrvatski skup kemičara i kemijskih inženjera : knjiga sažetaka = 23. Croatian meeting of chemists and chemical engineers : book of abstracts. | Osijek: Hrvatsko društvo kemijskih inženjera i tehnologa (HDKI), 2013. str. 171-171

  www.hdki.hr

• Kovačević, Borislav ; Barić, Danijela ; Sandala, Gregory ; Smith, David Matthew ; Radom, Leo | QM/MM study of the inactivation of B12-dependent dehydratases by substrate glycerol.. | 2012. str. 1-1

• Barić, Danijela ; Kovačević, Borislav ; Sandala, Gregory, M. ; Radom, Leo ; Smith, David, M. | Sucidal Inactivation of B12-dependent Dehydratases – QM//MM Study // ICPOC 21: Book of Abstracts. | Durham: RSC, IUPAC, 2012. str. B09-B09

• Barić, Danijela | Kemija in silico – kako virtualni eksperimenti postaju stvarnost // Dani kemije - knjiga sažetaka. | Mostar: Fakultet prirodoslovno-matematičkih i odgojnih znanosti Sveučilišta u Mostaru, 2012. str. 17-17

• Kovačević, Borislav ; Barić, Danijela ; Sandala, Gregory ; Smith, David M ; Radom, Leo | QM/MM study of the inactivation of B12-dependent dehydratases by substrate glycerol. // X Girona Seminar on Theoretical and Computational Chemistry for the Modeling of Biochemical Systems: From Theory to Applications. | Girona: Institut de Quimica Computational, 2012. str. 64-64

  xgironaseminar.files.wordpress.com

• Barić, Danijela ; Kovačević, Borislav ; Sandala, Gregory M. ; Radom, Leo ; Smith, David Matthew | Glycerol as a Substrate and Inactivator of B12-dependent Dehydratases - a QM/MM Study // Poster sesion III of the Ninth triennial congress of the World Association of Theoretical and Computational Chemists, Santiago de Compostela. | 2011. str. 1-1

• Kovačević, Borislav ; Barić, Danijela ; Sandala, Gregory M. ; Smith, David M. | On the mechanism of biological glycerol dehydration using QM/MM techniques // 2010 International Chemical Congress of Pacific Basin Societies. | Lahti, 2010. str. TECH-173-TECH-173

• Smith, David M. ; Kovačević, Borislav ; Barić, Danijela ; Sandala, Gregory M. ; Radom, Leo | A QM/MM Insvestigation of Enzymatic Diol Dehydration // From Solid State To BioPhysics V - 'From Physics To Life Sciences'. | 2010

• Smith, David M. ; Kovačević, Borislav ; Barić, Danijela ; Sandala, Gregory M. ; Radom Leo | Subtle Differences with Important Consequences in Enzymatic Diol Dehydration // The 5th Central European Conference – Chemistry towards Biology. Book of Abstracts. | Zagreb: Institut Ruđer Bošković, 2010. str. 53-53

• Kovačević, Borislav ; Sandala, Gregory ; Barić, Danijela ; Radom, Leo ; Smith, David Matthew | On the Reaction of Glycerol Dehydratase and But-3-ene-1, 2-diol // Vitamin B12 & Corphins, Organometallic Life on Earth, From Microorganisms to Humans. | 2009. str. 1-1

• Kovačević, Borislav ; Barić, Danijela ; Smith, David Matthew ; Sandala, Gregory M. ; Radom, Leo | Computational Study of the Catalytic Mechanism of B12-Independent Glycerol Dehydratase (GDH) // The 3rd Adriatic Meeting on Computational Solutions in Life Sciences, Book of Abstracts. | Zagreb: Centre for Computational Solutions in Life Sciences, Rudjer Boskovic Institute, 2009. str. 61-61

• Barić, Danijela ; Kovačević, Borislav ; Sandala, Gregory M. ; Smith, David Matthew ; Radom, Leo | Computational Investigation of Enzymatic Dehydration of Glycerol // The 3rd Adriatic Meeting on Computational Solutions in the Life Sciences, Book of Abstracts. | Zagreb: Centre for Computational Solutions in Life Sciences, Rudjer Boskovic Institute, 2009. str. 31-31

• Kovačević, Borislav ; Barić, Danijela ; Sandala, Gregory M. ; Sandala, Radom, Leo ; Smith, David M. | A Computational Investigation Of Glycerol Dehydration: To B12 Or Not To B12 // XXI. Hrvatski skup kemičara i kemijskih inženjera Knjiga sažetaka. | Zagreb: Petrokemija Kutina, 2009. str. 47-47

• Kovačević, Borislav ; Barić, Danijela ; Sandala, Greg M. ; Radom, Leo ; Smith, David M. | Computational Investigations of Enzyme Mechanisms: An Application to Glycerol Dehydration // TACC 2008 Book of Abstracts. | 2008

• Kovačević, Borislav ; Barić, Danijela ; Sandala, Greg M. ; Radom, Leo ; Smith, David M. | Computational Investigations of Enzyme Mechanisms: An Application to the Diol Dehydration // WATOC 2008 Book of Abstracts. | 2008. str. IL076-x

• Barić, Danijela ; Sandala, Gregory M. ; Sandala, Radom, Leo ; Smith, David M. | Coenzyme B12-Dependent Fermentation of Glycerol - A Computational Study // WATOC 2008 Book of Abstracts. | 2008

• Kovačević, Borislav ; Barić, Danijela ; Sandala, Greg M. ; Radom, Leo ; Smith, David M. | Computational Investigations of Enzyme Mechanisms: An Application to the Dehydration of 1, 2-Diols // International Conference including Biophysics Summer School From Solid State to BioPhysics IV. | 2008

• Kovačević, Borislav ; Barić, Danijela ; Sandala, Greg M. ; Radom, Leo ; Smith, David M. | Computational Investigation of Enzyme Mechanisms: An Application to the B12-Independent Glycerol Dehydratase // Trends in Enzymology "Perspectives en Enzymologie". | 2008

  www.tine2008.com

• Barić, Danijela ; Maksić, Zvonimir | Additivity of the Correlation Energy in Some 3D Organic Molecules // XVIII. Hrvatski skup kemičara i kemijskih inženjera - sažeci. | Zagreb: Hrvatsko društvo kemijskih inženjera i tehnologa (HDKI) ; Hrvatsko kemijsko društvo, 2003. str. --x

• Barić, Danijela ; Maksić, Zvonimir B. | Nonadditivity of the Static Correlation Energy of pi-Electrons in Planar Molecules as a Manifestation of Anti/Aromaticity // 2nd Central European Symposium on Theoretical Chemistry. | Nové Hrady, 2003

• Barić, Danijela ; Maksić, Zvonimir B. ; Yanez, Manuel | Atomic Additivity of the Correlation Energy in Molecules - An ab initio MP(n) and G3 Study // XIth International Congress of Quantum Chemistry 2003, Program and Abstracts. | Bonn, 2003

• Barić, Danijela ; Maksić, Zvonimir ; Smith, David | The Additivity of the Correlation Energy in Planar Molecules. | 2001

Conference abstract

• Barić, Danijela; Matošević, Ana; Maraković, Nikola; Igert, Alexandre; Brazzolotto, Xavier; Bosak, Anita | Computational modelling of BChE carbamylation // Arhiv za higijenu rada i toksikologiju, 76, A, 2025. str. A10-A11

  hrcak.srce.hr

Unpublished conference paper

• Damjanović, Mario; Barić, Danijela; Glasovac, Zoran; Despotović, Ines; Kovačević, Borislav | Computational Investigation of Protonated Bisphosphines as Strong Metal‑Free Hydride Donors // 27th IUPAC International Conference on Physical Organic Chemistry (ICPOC 27) | München, Njemačka, 06.09.2026-10.09.2026

• Barić, Danijela; Damjanović, Mario; Despotović, Ines; Glasovac, Zoran; Kovačević, Borislav | Unifying Superbases and Hydride Donors within Electron-Rich Bisphosphine Frameworks // 25th International Conference on Phosphorus Chemistry | Montpellier, Francuska, 06.07.2026-09.07.2026

• Kovačević, Borislav; Barić, Danijela | Computational design of metal free catalyst for CO2 reduction // The 13th Triennial Congress of the World Association of Theoretical and Computational Chemists | Oslo, Norveška, 22.06.2025-27.06.2025

  watoc2025.no

• Škorić, Irena; Barić, Danijela; Glasovac, Zoran; Kovačević, Borislav | Novel metal-free catalysts for CO2 reduction // European Symposium on Organic Chemistry | Kopenhagen, Danska, 29.06.2025-03.07.2025

• Barić, Danijela; Glasovac, Zoran; Despotović, Ines; Kovačević, Borislav | New Insights into Proton Sponges: The Case of Phosphazenyl Phosphines // 20th European Symposium on Organic Reactivity ESOR2025 | Padova, Italija, 09.09.2025-12.09.2025

  www.esor2025.com

• Bilić, Luka ; Barić, Danijela ; Banhatti, Radha Dilip ; Smith, David Matthew ; Kovačević, Borislav | Computational study of glycerol binding within the active site of coenzyme B12-dependent diol dehydratase // Computational Chemistry Day 2019 | Zagreb, Hrvatska, 11.05.2019-11.05.2019

• Bilić, Luka ; Barić , Danijela ; Banhatti, Radha Dilip ; Smith, David Matthew ; Kovačević, Borislav | The Role of Enzyme Dynamics in Understanding of Suicidal Inactivation of B12-dependent Diol Dehydratase // 2nd Mini symposium on radical enzymes | Zagreb, Hrvatska, 18.02.2019-18.02.2019

• Bilić, Luka ; Barić, Danijela ; Banhatti, Radha Dilip ; Smith, David Matthew ; Kovačević, Borislav | Analysis of glycerol binding within the active site of B12‐dependent diol dehydratase; implications for catalysis and inhibition // 26th Croatian Meeting of Chemists and Chemical Engineers (26HSKIKI) and 4th Symposium Vladimir Prelog | Šibenik, Hrvatska, 09.04.2019-12.04.2019

• Bilić, Luka ; Tomin, Marko ; Barić, Danijela ; Kovačević, Borislav ; Smith, David Matthew | MD and DFT study of glycerol binding in B12-dependent diol dehydratase // AMBER Molecular Dynamics workshop 2018 i Spring School in Computational Chemistry 2018 @ CSC | Espoo, Finska; Haifa, Izrael, 01.01.2018-01.01.2018

• Bilić, Luka ; Tomin, Marko ; Barić, Danijela ; Kovačević, Boris ; Smith, David Matthew | MD and DFT study of glycerol binding in B12-dependent diol dehydratase // Computational Chemistry Day 2018 | Zagreb, Hrvatska, 12.05.2018-12.05.2018

  bib.irb.hr

• Bilić, Luka ; Barić, Danijela ; Sandala, M. Gregory ; Radom, Leo ; Kovačević, Borislav | QM/MM study of the inactivation of the B12-dependent dehydratases by substrate glycerol // International Congress Engineering of Advanced Materials (ICEAM) | Erlangen, Njemačka, 10.11.2017-12.11.2017

• Kovačević, Borislav ; Sundermeyer, Jorg ; Kogel, Julius, Barić, Danijela | Design of Superbasic Organosphosphorus Compounds // European Symposium on Organic Reactivity | Kiel, Njemačka, 30.08.2015-04.09.2015

  www.sfb677.uni-kiel.de

Master's thesis (university)

• Damjanović, Mario | Dizajn nemetalnih katalizatora za redukciju CO2 / Škorić, Irena; Kovačević, Borislav (mentor); Barić, Danijela (neposredni voditelj) . | Zagreb, Fakultet kemijskog inženjerstva i tehnologije, 2025

  repozitorij.fkit.unizg.hr

• Đurčević, Ema | Sinteza, računalno modeliranje i fotokemija novih 1,3-tiazolo-tienostilbena / Škorić, Irena; Barić, Danijela (mentor); Mlakić, Milena (neposredni voditelj) . | Zagreb, Fakultet kemijskog inženjerstva i tehnologije, 2023

• Vukovinski, Ana | Sinteza i modeliranje novih oksimskih derivata furostilbena kao reaktivatora kolinesteraza / Škorić, Irena ; Barić, Danijela (mentor); Mlakić, Milena (neposredni voditelj) . | Zagreb, Fakultet kemijskog inženjerstva i tehnologije, 2021

• Poje, Margareta | Sinteza, računalno modeliranje i fotokemija supstitutiranih butadienskih kromofora / Škorić, Irena ; Barić, Danijela (mentor); Grgičević, Ana (neposredni voditelj) . | Zagreb, Fakultet kemijskog inženjerstva i tehnologije, 2020

• Pavlović, Kristina | Sinteza i modeliranje oksimskih derivata furo- benzobiciklo[3.2.1]oktadiena dobivenog flow- fotokemijom / Škorić, Irena ; Barić, Danijela (mentor); Ratković, Ana (neposredni voditelj) . | Zagreb, Fakultet kemijskog inženjerstva i tehnologije, 2019

• Čapelj, Antonela | Dizajn novih piridinskih superbaza / Barić, Danijela (mentor). | Mostar, BiH, Sveučilište u Mostaru, Fakultet prirodoslovno-matematičkih i odgojnih znanosti, 2015

• Grebenar, Jelena | Energije disocijacije veza u alkoholima / Barić, Danijela (mentor). | Mostar, BiH, Sveučilište u Mostaru, Fakultet prirodoslovno-matematičkih i odgojnih znanosti, 2015

• Gavran, Jelena | Analiza bazičnosti protonskih spužvi / Barić, Danijela (mentor). | Mostar, BiH, Sveučilište u Mostaru, Fakultet prirodoslovno-matematičkih i odgojnih znanosti, 2014

• Barić, Danijela | Apsolutni protonski afiniteti supstituiranih bifenila / Maksić, Zvonimir (mentor). | Zagreb, Prirodoslovno-matematički fakultet, Zagreb, 1998

Master of Science thesis

• Barić, Danijela | Korelacijska energija pi elektrona planarnih molekula / Maksić, Zvonimir (mentor). | Zagreb, Prirodoslovno-matematički fakultet, Zagreb, 2002

Doctoral thesis

• Dragičević, Ivan | Redukcija ribonukleotida u prebiotičkim uvjetima / Barić, Danijela (mentor). | Zagreb, Prirodoslovno-matematički fakultet, Zagreb, 2014

• Barić, Danijela | Aditivnost energije korelacije elektrona organskih molekula / Maksić, Zvonimir (mentor). | Zagreb, Prirodoslovno-matematički fakultet, Zagreb, 2003

Student works

• Gregić, Sara; Horvat, Tea; Milić, Sara | Karbamati u borbi protiv neurodegenerativnih poremećaja – sinteza, inhibicija kolinesteraza i molekulsko modeliranje / Škorić, Irena (mentor); Barić, Danijela (komentor) (ur.), 2025. 107

• Bulava, Karla; Karadža, Karla | Inhibicija enzima kolinesteraza tienobenzo/nafto-triazolima - Fotokemijska sinteza, genotoksičnost i molekulsko modeliranje / Škorić, Irena (mentor); Barić, Danijela (komentor) (ur.), 2024. 91

  apps.unizg.hr

• Vukovinski, Ana | Sinteza, fotokemija i računalno istraživanje elektronske strukture novih 1,2,3-triazolnih heterostilbena. Zagreb, 2021. 79

  zir.nsk.hr

Croatian Chemical Society

American Chemical Society