Radovi korisnika

Popis 170 objavljenih radova u kojima su se koristili resursi klastera Isabella.
NaslovAutoriDOIISBN or ISSNGodinaČasopis, knjiga, konferencijaSvezakIzdanjeStranice
Design of Exceptionally Strong Organic Superbases Based on Aromatic Pnictogen Oxides: Computational DFT Analysis of the Oxygen Basicity in the Gas Phase and Acetonitrile SolutionTandarić Tana, Vianello Robert10.1021/acs.jpca.7b119451089-56392018The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory12251464-1471
A DFT/PCM-based methodology for predicting solvolytic reactivities of organic carbonatesMatić Mirela, Denegri Bernard10.1039/C8OB00917A1477-05202018Organic & biomolecular chemistry16254665-4674
Mechanism of Mechanochemical C–H Bond Activation in an Azobenzene Substrate by Pd(II) CatalystsBjelopetrović Alen, Lukin Stipe, Halasz Ivan, Užarević Krunoslav, Đilović Ivica, Barišić Dajana, Budimir Ana, Juribašić Kulcsar Marina, Ćurić Manda10.1002/chem.2018024030947-65392018Chemistry : a European journal244210672-10682
Benzoylguanidines as the Anion Responsive SystemsGlasovac Zoran, Barešić Luka, Antol Ivana, Margetić Davor2018ChemPlusChem-
Ferrocenyl GNA nucleosides: a bridge between organic and organometallic xeno-nucleic acidsKowalski Konrad, Skiba Joanna , Yuan Qing, Hildebrandt Alexander, Trzybinski Damian, Wozniak Krzystof, Balogh Ria, Gyurcsik Bela, Vrček Valerije10.1002/cplu.2017005512192-65062018ChemPlusChem83277-86
Disorder at the Chiral Cα Center and Room- Temperature Solid-State cis–trans Isomerization ; Synthesis and Structural Characterization of Copper(II) Complexes with D-allo, L-IsoleucinePejić Jelena, Vušak Darko, Szalontai Gábor, Prugovečki Biserka, Mrvoš-Sermek Draginja, Matković-Čalogović Dubravka, Sabolović Jasminahttps://pubs.acs.org/doi/10.1021/acs.cgd.8b005891528-74832018Crystal Growth & Design1895138-5154
Harmonically trapped Bose-Bose mixtures: a quantum Monte Carlo studyV. Cikojević , L. Markic Vranješ , J. Boronat10.1088/1367-2630/aad6cc1367-26302018New journal of physics20085002-
Ultradilute quantum liquid dropsCikojević Viktor, Dželalija Krešimir, Stipanović Petar, Vranješ Markić Leandra, Boronat Jordi10.1103/physrevb.97.1405022469-99502018Physical Review B9714-
Vector Generation of Quantum Contextual Sets in Even Dimensional Hilbert SpacesPavičić Mladen, Megill Norman D.10.3390/e201209281099-43002018Entropy (Basel. Online)2012-
New investigations of the guanine trichloro cuprate(II) complex crystalIvana Fabijanic, Dubravka Matkovic-Calogovic, Viktor Pilepic , Irena Ivanisevic, Vlasta Mohacek-Grosev, Kresimir Sankovic10.1016/j.molstruc.2016.08.0692017Journal of Molecular Structure1128317-324
Fluorescent benzimidazo[1, 2-a]quinolines: Synthesis, spectroscopic and computational studies of protonation equilibria and metal ion sensitivityHranjec Marijana, Horak Ema, Babić Darko, Plavljanin Sanela, Srdović Zrinka, Murković Steinberg Ivana, Vianello Robert, Perin Nataša10.1039/C6NJ02268E1144-05462017New journal of chemistry411358-371
Novel pyrimidine-2, 4-dione-1, 2, 3-triazole and furo[2, 3-d]pyrimidine-2-one-1, 2, 3-triazole hybrids as potential anti-cancer agents: Synthesis, computational and X-ray analysis and biological evaluationGregorić Tomislav, Sedić Mirela, Grbčić Petra, Tomljenović Paravić Andrea, Kraljević Pavelić Sandra, Cetina Mario, Vianello Robert, Raić-Malić Silvana10.1016/j.ejmech.2016.11.0280223-52342017European journal of medicinal chemistry1251247-1267
What a difference a methyl group makes - the selectivity of monoamine oxidase B towards histamine and N-methylhistamineMaršavelski Aleksandra, Vianello Robert10.1002/chem.2016054300947-65392017Chemistry : a European journal23122915-2925
Arbitrarily exhaustive hypergraph generation of 4-, 6-, 8-, 16-, and 32-dimensional quantum contextual setsPavičić Mladen10.1103/PhysRevA.95.0621212469-99342017Physical Review A956-
Reversible Gas−Solid Ammonia N−H Bond Activation Mediated by an Organopalladium ComplexJuribašić Kulcsar Marina, Halasz Ivan, Budimir Ana, Užarević Krunoslav, Lukin Stipe, Monas Andrea, Emmerling Franziska, Plavec Janez, Ćurić Manda10.1021/acs.inorgchem.7b004220020-16692017Inorganic chemistry5695342-5351
Solvolytic Behavior of Aryl and Alkyl Carbonates. Impact of the Intrinsic Barrier on Relative Reactivities of Leaving GroupsMatić Mirela, Katić Matija, Denegri Bernard, Kronja Olga10.1021/acs.joc.7b008850022-32632017Journal of organic chemistry82157820-7831
New Classes of Kochen-Specker Contextual SetsMegill Norman D., Pavičić Mladen2017Proceedings of The 40th International Convention on Information and Communication Technology, Electronics, and Microelectronics, May 22-26, 2017195-200
Calculating the geometry and Raman spectrum of physiological bis(L-histidinato)copper(II): an assessment of DFT functionals for aqueous and isolated systemsSabolović Jasmina, Ramek Michael, Marković Marijana10.1007/s00894-017-3448-z1610-29402017Journal of molecular modeling23290-1
Pronounced conformational flexibility of physiological (L-histidinato)(L-threoninato)copper(II) in aqueous solution disclosed by a quantum chemical studyRamek Michael, Marković Marijana, Loher Caludia, Sabolović Jasmina10.1016/j.poly.2017.06.0410277-53872017Polyhedron135121-133
Localization improvement of deuterium uptake in hydrogen/deuterium exchange in proteinsBabić Darko, Smith David M.10.1002/cem.28760886-93832017Journal of chemometrics313e2876-1
Reduction Potential of Ferrocenoyl-Substituted Nucleobases. Experimental and Computational StudyHavaić Valentina, Djaković Senka, Lapić Jasmina, Weitner Tin, Šakić Davor, Vrček Valerije10.5562/cca32290011-16432017Croatica chemica acta904589-594
Tuning Ag29 nanocluster light emission from red to blue with one and two-photon excitationRussier-Antoine, Isabelle; Bertorelle, Franck; Hamouda, Ramzi.; Rayane, Driss; Dugourd, Philippe; Sanader, Željka; Bonačić-Koutecký, Vlasta; Brevet, Pierre-Francois; Antoine, Rodolphe10.1039/C5NR08122J 2016Nanoscale82892-2898
Two-photon absorption of ligand-protected Ag15 nanoclusters. Towards a new class of nonlinear optics nanomaterialsSanader, Zeljka; Krstic, Marjan; Russier-Antoine, Isabelle; Bertorelle, Franck; Dugourd, Philippe; Brevet, Pierre-François; Antoine, Rodolphe; Bonačić-Koutecký, Vlasta10.1039/C6CP00207B 2016Physical Chemistry Chemical Physics1812404-12408
The Use of Multiscale Molecular Simulations in Understanding a Relationship between the Structure and Function of Biological Systems of the Brain: The Application to Monoamine Oxidase EnzymesVianello Robert, Domene Carmen, Mavri Janez10.3389/fnins.2016.003271662-453X2016Frontiers in Neuroscience10-
Vapour-induced solid-state C–H bond activation for the clean synthesis of an organopalladium biothiol sensorMonas Andrea, Užarević Krunoslav, Halasz Ivan, Juribašić Kulcsar Marina, Ćurić Manda10.1039/c6cc06062e1359-73452016Chemical communications528812960-12963
The role of negative hyperconjugation in decomposition of bicarbonate and organic carbonate anionsDenegri Bernard, Matić Mirela, Kronja Olga10.1002/slct.2016013572365-65492016ChemistrySelect1165250-5259
Classical Logic and Quantum Logic with Multiple and Common Lattice ModelsPavičić Mladen10.1155/2016/68306851687-91202016Advances in Mathematical Physics20166830685-1
Massive Generation of Contextual Quantum SetsPavičić Mladen.2016EMN Meeting on Quantum Communication and Quantum Imaging-2016 Program & Abstracts28-29
The Important Role of the Hydroxyl Group on the Conformational Adaptability in Bis(L-threoninato)copper(II) Compared to Bis(L-allo-threoninato)copper(II): Quantum Chemical StudyMarković Marijana, Ramek Michael, Loher Claudia, Sabolović Jasmina10.1021/acs.inorgchem.6b011570020-16692016Inorganic chemistry55157694-7708
Human 3-hydroxyanthranilate 3, 4-dioxygenase (3HAO) dynamics and reaction, a multilevel computational studyBrkić, Hrvoje; Kovačević, Borislav; Tomić, Sanja2015Molecular biosystems11898-907
Mechanochemical reactions studied by in situ Raman spectroscopy : base catalysis in liquid-assisted grindingTireli Martina, Juribašić Kulcsar Marina, Cindro Nikola, Gracin Davor, Biliškov Nikola, Borovina Mladen, Ćurić Manda, Halasz Ivan, Užarević Krunoslav10.1039/c5cc01915j1359-73452015Chemical communications51388058-8061
A comparison of force fields for ethanol-water mixturesMijaković M., Polok K., Kežić B., Sokolić F., Perera A., Zoranić L.0892-70222014Molecular Simulation1029-0435
A New Ant Colony Optimization Algorithm: Three Bound Ant SystemIvkovic N., Golub M.0302-974320149th International Conference, ANTS 2014, Brussels, Belgium, September 10-12, 2014. Proceedings Series: Lecture Notes in Computer Science8667280-281
Acetamide as the Model of the Peptide Bond: Nonadiabatic Photodynamical Simulations in the Gas Phase and in the Argon MatrixEckert-Maksić M., Antol I., Vazdar M.10.1016/j.comptc.2014.02.0252014Computational and Theoretical Chemistry1040-1041136-143
Aging and Ball Milling as Low-Energy and Environmentally-Friendly Methods for the Synthesis of Pd(II) PhotosensitizersJuribašić M., Halasz I., Babić D., Cinčić D., Plavec J., Ćurić M.2014Journal: Organometallics; Conference: Hot Topics in Contemporary Crystallography 2014, HTCC2014, Šibenik, Hrvatska, 10.-15.5.2014.3351227-1234
Chlorination of N-Methylacetamide and Amide-Containing Pharmaceuticals. Quantum-Chemical Study of the Reaction MechanismŠakić D., Šonjić P., Tandarić T., Vrček V.2014The journal of physical chemistry A.118122367-2376
Computational study of the IRES subdomain IIa structural plasticity and the ligand binding affinityM. Grabar Branilović, S. Tomić2014Chemistry towards Biology 7th Central European Conference - Book of Abstracts / Jarzembek, Krystyna (ur.) (ur.). Katowice, Poljska (poster, međunarodna recenzija, sažetak, znanstveni)P10-P10
Computational study of the structural plasticity and the ligand binding affinity of the IRES subdomain IIaM. Grabar Branilović, S. Tomić10.1039/c4mb00469h1742-206X2014Molecular biosystems10123272-3279
Constrained-Geometry Bisphosphazides Derived from 1, 8-Diazidonaphthalene: Synthesis, Spectroscopic Characteristics, Structural Features, and Theoretical InvestigationsJ.F. Kögel, N.C. Abacılar, F. Weber, B. Oelkers, K. Harms, B. Kovačević, J. Sundermeyer2014Chemistry - A European Journal20205994-6009
Cyclopropenimine as a hydrogen bond acceptor—towards the strongest non-phosphorus superbasesD. Barić, I. Dragičević, B. Kovačević2014Tetrahedron70258571-8576
Decay Mechanisms of Protonated 4-Quinolone Antibiotics After Electrospray Ionization and Ion ActivationB. Kovačević, P. Schorr, Y. Qi, D.A. Volmer2014Journal of The American Society for Mass Spectrometry25111974-1986
Do cement nanoparticles exist in space?G. Bilalbegović, A. Maksimović, V. Mohaček-Grošev10.1093/mnras/stu8690035-87112014Monthly Notices of the Royal Astronomical Society4421319-1325
Effect of Intramolecular Hydrogen Bonds on the Gas-phase Basicity of GuanidinesGlasovac, Z., Eckert-Maksić M.10.1071/CH141820004-94252014Australian journal of chemistry6771056-1062
Eksperimentalno utemeljeno modeliranje interakcija nukleinskih kiselina i malih molekulaM. Grabar Branilović2014PhD Thesis
Guanidine and guanidinium cation in the excited state—theoretical investigationAntol I., Glasovac Z., Crespo-Otero R., Barbatti M.10.1063/1.48925690021-96062014The journal of chemical physics1417074307-1-10
Mechanochemical C–H Bond Activation: Rapid and Regioselective Double Cyclopalladation Monitored by in situ Raman SpectroscopyJuribašić M., Užarević K., Gracin D., Ćurić M.,2014Chemical communications507110287-10290
Memory of chirality in the phthalimide photocyclization of adamantane dipeptidesŠumanovac Ramljak T., Sohora M., Antol I., Kontrec D., Basarić N., Mlinarić-Majerski K.10.1016/j.tetlet.2014.05.1182014Tetrahedron letters554078-4081
Solid-State NMR Characterization of Paramagnetic Bis(L-valinato)copper(II) Stereoisomers – Effect of Conformational Disorder and Molecular Mobility on 13C and 2H Fast Magic-Angle Spinning SpectraSzalontai G., Sabolović J., Marković M., Balogh S.10.1002/ejic.2013007461099-06822014European journal of inorganic chemistry20143330-3340
Structure, defects, and strain in silicon-silicon oxide interfacesKovacevic G., Pivac B.10.1063/1.48628092014Journal of Applied Physics1154
Sulfur-bearing species in molecular cloudsG. Bilalbegović, G. Baranović10.1093/mnras/stu23130035-87112014Monthly Notices of the Royal Astronomical Society (MNRAS)44633118-3129
Superbasic Alkyl-Substituted Bisphosphazene Proton Sponges: Synthesis, Structural Features, Thermodynamic and Kinetic Basicity, Nucleophilicity and Coordination ChemistryJ.F. Kögel, X. Xie, E. Baal, D. Gesevičius, B. Oelkers, B. Kovačević, J. Sundermeyer2014Chemistry - A European Journal20257670-7685
Supramolecular stabilization of metastable tautomers in solution and solid state.Juribašić M., Bregović N., Stilinović V., Tomišić V., Cindrić M., Šket P., Plavec J., Rubčić M., Užarević K.10.1002/chem.2014035432014Chemistry : a European journal.
The average local ionization energy and Fukui function of L-ascorbate, the local reactivity descriptors of antioxidant reactivityC. Jakobušić Brala, I. Fabijanić, A. Karković Marković, V. Pilepić10.1016/j.comptc.2014.09.0082014Computational and Theoretical Chemistry104901.lip
The Stability of Nitrogen-Centered Radicals, Organic & biomolecular chemistryHioe J., Šakić D., Vrček V., Zipse H.20141101.sij
Universality in molecular halo clustersStipanović, Petar; Vranješ Markić, Leandra; Bešlić, Ivana; Boronat, Jordi10.1103/PhysRevLett.113.2534012014Physical Review Letters11325253401 - 253405
Vibrational Analysis of 3-Glycidoxypropyltrimethoxysilane PolymerMovre Šapić I., Bistričić L., Volovšek V., Dananić V.10.1002/masy.2013001451521-39002014Macromolecular Symposia3391122-129
Why does the coordination mode of physiological bis(L-histidinato)copper(II) differ in the gas phase, crystal lattice and aqueous solutions? A quantum chemical studyMarković, M., Ramek M., Sabolović J.10.1002/ejic.2013007461099-06822014European journal of inorganic chemistry20141198-212
A DFT-based model for calculating solvolytic reactivity. The nucleofugality of aliphatic carboxylates in terms of Nf parametersDenegri Bernard, Matić Mirela, Kronja Olga10.1039/C4OB00563E1477-05202014Organic & biomolecular chemistry12305698-5709
Obtaining massive data sets for contextual experiments in quantum informationPavičić Mladen2014Information and Communication Technology, Electronics and Microelectronics (MIPRO), 2014 37th International Convention on.332-335
4He clusters adsorbed on grapheneVranješ Markić, Leandra; Stipanović, Petar; Bešlić, Ivana; Zillich, Robert E.10.1103/PhysRevB.88.1254162013Physical Review B8812125416-1 - 125416-13
A New Synthetic Pathway to the Second and Third Generation of Superbasic Bisphosphazene Proton Sponges: The Run for the Best Chelating Ligand for a ProtonKögel J.F., Oelkers B., Kovačević B., Sundermeyer J.2013Journal of the American Chemical Society354717768-17774
Atropisomerism in 1-(2-Adamantyl)naphthalene DerivativesVeljković J., Antol I., Basarić N., Smrečki V., Molčanov K., Müller N., Mlinarić-Majerski K.10.1016/j.molstruc.2013.04.0272013Journal of molecular structure1046101-109
Design of Superbasic Guanidines: The Role of Multiple Intramolecular Hydrogen BondsBarić D., Dragičević I., Kovačević B.2013Journal of organic chemistry7884075-4082
Dibenzotetraaza[14]annulene – adenine conjugate recognizes complementary poly dT among ss-DNA / ss-RNA sequencesM. Radić Stojković, M. Škugor, S. Tomić, M. Grabar, V. Smrečki, L. Dudek, J. Grolik, J. Eilmes, Julita, I. Piantanida10.1039/c3ob40519b1477-05202013Organic & biomolecular chemistry11244077-4085
Glycolaldehyde dimer in the stable crystal phase has axial OH groups:Raman, infrared and X-ray data analysisV. Mohaček-Grošev , B. Prugovečki, S. Prugoveč, N. Strukan10.1016/j.molstruc.2013.05.0060022-28602013Journal of Molecular Structure1047209-215
Mechanisms and reaction-path dynamics of hydroxyl radical reactions with aromatic hydrocarbons: The case of chlorobenzeneKovacevic G., Sabljic A.10.1016/j.chemosphere.2013.04.0410045-65352013Chemosphere927851–856
Neighboring Effect in Fragmentation Pathways of Cage 2 Guanylhydrazones in the Gas PhaseŠekutor M., Glasovac Z., Mlinarić-Majerski K.10.1021/jp311049f1089-56392013Journal of physical chemistry. A.117102242-2252
Non-heme iron dependent enzymes – understanding transport of iron cation in acetylacetone dioxygenase from Acinetobacter johnsoiiTomić S., Brkić H., Straganz G., Buongiorno D.0175-75712013European Biophys. J.421814
Observed bands in Raman and infrared spectra of 1,3-dioxolane and their assignmentsV. Mohaček-Grošv, K. Furić, H. Ivanković10.1016/j.vibspec.2012.11.0070924-20312013Vibrational Spectroscopy64101-107
Photodeactivation paths in norbornadieneAntol I.10.1002/jcc.232702013Journal of computational chemistry34171439-1445
Proteini i nukleinske kiseline u vremenu i prostoruS. Tomić, H. Brkić, M. Grabar Branilović, A. Tomić, B. Bertoša, M. Šikić2013Bioinformatics and biological physics: proceedings of the scientific meeting/ V. Paar (ur.); Zagreb, Hrvatska akademija znanosti i umjetnosti (pozvano predavanje, domaća recenzija, objavljeni rad)149-157
Quantum-chemical approach to determining the high potency of clorgyline as an irreversible acetylenic monoamine oxidase inhibitorM. Pavlin, J. Mavri, M. Repič, R. Vianello2013Journal of Neural Transmission120875–882
Study of lipophilicity and membrane partition of 4-hydroxycoumarins by HPLC and PCAIlijaš M., Malnar I., Gabelica Marković V., Stepanić V.2013J. Pharm. Biomed. Anal.76104-111
The bis-phenanthridinium system flexibility and position of covalently bound uracil finely tunes the interaction with polynucleotidesM. Grabar Branilović, S. Tomić, L.-M. Tumir, I. Piantanida10.1039/C3MB25578F1742-206X2013Molecular biosystems982051-2062
The chemical fate of paroxetine metabolites. Dehydration of radicals derived from 4-(4-fluorophenyl)-3-(hydroxymethyl)piperidineAchrainer F., Šakić D., Vrček V., Zipse H.2013Organic & biomolecular chemistry11254232-4239
Theoretical study on the mechanism and kinetics of addition of hydroxyl radicals to fluorobenzeneKovacevic G., Sabljic A.10.1002/jcc.231751096-987X2013Journal of Computational Chemistry348646–655
Toward Extension of the Gas-Phase Basicity Scale by Novel Pyridine Containing GuanidinesGlasovac Z., Pavošević F., Štrukil V., Eckert-Maksić M., Schlangen M., Kretschmer R.10.1016/j.ijms.2013.06.0121387-38062013International journal of mass spectrometry354/355113-122
Universality of atomic quantum halo clustersStipanović, Petar; Vranješ Markić, Leandra; Bešlić, Ivana; Boronat, Jordi2013MBT17 XVII. International conference on recent progress in many-body theories56
Univerzalnost atomskih kvantnih halo klasteraStipanović, Petar; Vranješ Markić, Leandra; Bešlić, Ivana; Boronat, Jordi978-953-7178-15-420138. znanstveni sastanak HFD-a121
Dicyclopalladated Complexes of Asymmetrically Substituted Azobenzenes: Synthesis, Kinetics and MechanismsJuribašić Marina, Budimir Ana, Kazazić Snježana, Ćurić Manda10.1021/ic402017v0020-16692013Inorganic chemistry522112749-12757
Adsorption of 4HeN and 4HeN3He Clusters on CesiumStipanović, Petar; Vranješ Markić, Leandra; Bešlić, Ivana; Martinić, Tea10.1007/s10909-011-0406-50022-2291 (print) / 1573-7357 (online)2012Journal of low temperature physics16601.vlj68-79
Computational Study of Radical Derived from Hydroxyurea and Its Methylated AnaloguesVinković Vrček I., Šakić D., Vrček V., Zipse H., Biruš M.2012Organic & biomolecular chemistry1061196-1206
Dke1 – Structure, Dynamics and Function, A Theoretical and Experimental Study Elucidated the Role of the Binding Site Shape and the H-Bonding Network in CatalysisH. Brkić, D. Buongiorno, M. Ramek, G. Straganz, S. Tomić10.1007/s00775-012-0898-80949-82572012Journal of biological inorganic chemistry175801-815
Interplay of crystallography and modelling in studying biological macromoleculesTomić S., Abramić M., Brkić H., Tomić A.978-953-154-157-22012Conference: Kristalografija u Hrvatskoj129 - 137
Kinetic differentiation between homo- and alternating AT-DNA by sterically restricted phosphonium dyesL.-M. Tumir, I. Crnolatac, T. Deligeorgiev, A. Vasilev, S. Kaloyanova, M. Grabar Branilović, S. Tomić, I. Piantanida10.1002/chem.2011029680947-65392012Chemistry : a European journal18133859-3864
Liquid and solid 4He clusters adsorbed on grapheneVranješ Markić, Leandra; Bešlić, Ivana; Stipanović, Petar; Zillich, Robert E.2012International Conference on Quantum Fluids and Solids 2012P4.33
Method for Estimating SN1 Rate Constants: Solvolytic Reactivity of BenzoatesMatić M., Denegri B., Kronja O.2012J. Org. Chem.778986−8998
Molecular modeling of nucleic acid - small molecule interactionsS. Tomić, M. Grabar Branilović, I. Piantanida2012Book of Abstracts Regional Biophysical Conference 2012 / Zakrzewska, Joanna, Živić, Miroslav, Andjus, Pavle (ur.). Beograd, Srbija : Društvo biofizičara Srbije (pozvano predavanje, međunarodna recenzija, sažetak, znanstveni)13-13
Molecular Modelling Of Copper(II) Complexes With Amino Acids In Vacuum, Crystal, And In Aqueous SolutionMarković M.2012PhD Thesis
Prereactive complexes in chlorination of benzene, triazine, and tetrazine. A quantum chemical studyŠakić D., Vrček V.2012Journal of physical chemistry A.11641298-1306
QM/MM nonadiabatic decay dynamics of formamide in polar and nonpolar solventsAntol I., Eckert-Maksić M., Vazdar M., Ruckenbauer M., Lischka H.10.1039/C2CP41830D2012Physical Chemistry Chemical Physics143813262-13272
Ring strain and other factors governing the basicity of nitrogen heterocycles – an interpretation by triadic analysisN. Radić, I. Despotović, R. Vianello2012Croatica Chemica Acta85495–504
Structural effects responsible for stability and solvolytic reactivity of sulfonium ionsJurić S., Denegri B., Kronja O.2012J. Phys. Org. Chem.25147−152
Tebrophen - an old polyphenol drug with anticancer potentialRubelj, I., Stepanić, V., Jelić, D., Vidaček, N.Š., Kalajžić, A.Ć., Ivanković, M., Nujić, K., Matijašić, M., Verbanac, D.2012Molecules177864-7886
New Algorithms for Generating Arbitrary Kochen-Specker SetsMegill Norman D., Pavičić Mladen2012Bulletin of the American Physical Society, APS March Meeting 2012, Volume 57, Number 1Z30.00011-Z30.00011
4He clusters adsorbed on grapheneVranješ Markić, Leandra; Bešlić, Ivana; Stipanović, Petar; Zillich, Robert2011The 26th International Conference on Low Temperature Physics (LT26)349
A Pheromone Trails Model for MAX-MIN Ant SystemIvković N., Golub M., Maleković M.978-2-9539267-1-2201110th Biennal International Conference on Artificial Evolution, Angers, Francuska, October 24-26, 201135-46
Adsorpcija klastera 4HeN i 4HeN3He na površini cezijaStipanović, Petar; Vranješ Markić, Leandra; Bešlić, Ivana; Martinić, Tea978-953-7178-20-820117. znanstveni sastanak HFD-a109
Adsorption of 4HeN and 4HeN3He clusters on cesiumStipanović, Petar; Vranješ Markić, Leandra; Bešlić, Ivana; Martinic, Tea2011The 26th International Conference on Low Temperature Physics (LT26)346
Adsorption of helium clusters on grapheneVranješ Markić, Leandra; Bešlić, Ivana; Stipanović, Petar; Zillich, Robert E2011Adsorption at the Nanoscale: A New Frontier in Fundamental Science and Applications12
Base-catalyzed reactions of environmentally relevant N-chloro-piperidines. A quantum-chemical studyŠakić D., Zipse H., Vrček V.2011Organic & biomolecular chemistry.9114336-4346
Extended Trail Reinforcement Strategies for Ant Colony OptimizationIvković N., Maleković M., Golub M.10.1007/978-3-642-27172-4_780302-97432011Second International Conference, SEMCCO 2011, Visakhapatnam, Andhra Pradesh, India, December 19-21, 2011, Proceedings, Part I, Lecture Notes in Computer Science70761662-669
Ground state of small mixed helium and spin-polarized tritium clusters : A quantum Monte Carlo studyStipanović, Petar; Vranješ Markić, Leandra; Boronat, Jordi; Kezić, Bernarda10.1063/1.35308372011The Journal of chemical physics1345054509-1 - 054509-8
Guanidiniocarbonyl-pyrrole-aryl conjugates as nucleic acid sensors: switch of binding mode and spectroscopic responses by introducing additional binding sites into the linkerK. Groger, D. Baretić, I. Piantanida, M. Marjanović, M. Kralj, M. Grabar, S. Tomić, C. Schmuck10.1039/C0OB00103A1477-05202011Organic & biomolecular chemistry91198-209
Intriguing Differences in the Gas-Phase Dissociation Behavior of Protonated and Deprotonated Gonyautoxin EpimersDörr F.A., Kovačević B., Maksić Z.B., Pinto E., Volmer D.A.2011Journal of the American Society for Mass Spectrometry22112011-2020
Kinetics and Mechanism of Oxidation of Hydroxyurea Derivatives with Hexacyanoferrate(III) in Aqueous SolutionBudimir A., Weitner T., Kos I., Šakić D., Gabričević M., Bešić E., Biruš M.2011Croatica chemica acta.842133-147
Molecular modeling of new permanently charged phenanthridinium-nucleobase conjugates in complexes with double stranded polynucleotidesM. Grabar, S. Tomić, L.-M. Tumir, I. Piantanida2011Ninth Triennial Congress of the World Association ot Theoretical and Computational Chemists - Book of Abstracts / Yáñez, Manuel ; Mó, Otilia (ur.). Santiago de Compostela (poster, međunarodna, recenzija, sažetak, znanstveni)PII 017
Osnovno stanje klastera 4He adsorbiranih na grafenuVranješ Markić, Leandra; Bešlić, Ivana; Stipanović, Petar; Zillich, E. Robert978-953-7178-20-820117. znanstveni sastanak HFD-a90
Photoinduced rearrangement of aromatic N-chloroamides to chloroaromatic amides in the solid state. Inverted PI_N―SIGMA_N occupational stability of amidyl radicalsNaumov P., Topcu Y., Eckert-Maksić M., Glasovac Z., Pavošević F., Manoj K., Hara H.10.1021/jp203771c1089-56392011Journal of Physical Chemistry115267834-7848
Vibrational analysis of 1-methyl-pyridinium-2-aldoxime and 1-methyl-pyridinium-4-aldoxime cationsV. Mohaček Grošev, B. Foretić, O. Gamulin10.1016/j.saa.2011.01.0121386-14252011Spectrochimica Acta A Molecular and Biomolecular Spectroscopy781376-1379
New Insight into Solid-State Molecular Dynamics: Mechanochemical Synthesis of Azobenzene/Triphenylphosphine PalladacyclesCinčić Dominik, Juribašić Marina, Babić Darko, Molčanov Krešimir, Šket Primož, Plavec Janez, Ćurić Manda10.1039/c1cc15377c1359-73452011Chemical communications474111543-11545
Probabilistic Generation of Quantum Contextual SetsMegill Norman D., Fresl Krešimir, Waegell Mordecai, Aravind P.K., Pavičić Mladen10.1016/j.physleta.2011.07.0500375-96012011Physics letters. A375393419-3424
Kochen-Specker Sets and Generalized Orthoarguesian EquationsMegill Norman D., Pavičić Mladen10.1007/s00023-011-0109-01424-06372011Annales henri poincare1271417-1429
New Class of 4-Dim Kochen-Specker SetsPavičić Mladen, Megill Norman. D., Aravind Padmanabhan K., Waegell Mordecai10.1063/1.35495860022-24882011Journal of mathematical physics522022104-1
Parity proofs of the Bell-Kochen-Specker theorem based on the 600-cellWaegell Mordecai, Aravind P.K., Megill Norman D., Pavičić Mladen10.1007/s10701-011-9534-70015-90182011Foundations of physics415883-904
Proofs of the Kochen-Specker theorem based on the 600-cellAravind P.K., Waegell Mordecai, Megill Norman, Pavičić Mladen2011Bulletin of the American Physical Society, APS March Meeting 2011 Volume 56, Number 2 Monday–Friday, March 21–25, 2011 ; Dallas, TexasJ29.00002-J29.00002
Experimental and DFT study of 2-ferrocenylpropan-2-ol cyclodimerization productsLapić J., Cetina M., Šakić D., Djaković S., Vrček V., Rapić V.2010Arkivoc.119257-268
Formamide as the Model Compound for Photodissociation Studies of the Peptide Bond, Kinetics and DynamicsEckert-Maksić M., Antol I., Vazdar M., Barbatti M., Lischka H.978-90-481-3033-72010Kinetics and Dynamics: From Nano- to Bio-Scale / Paneth, P.; Dybala-Defratyka, A. (ur.). Netherlands : Springer77-107
Ground-state properties of small mixed helium and spin-polarized tritium clustersStipanović, Petar; Vranješ Markić, Leandra; Boronat, Jordi2010QFS2010 : International Symposium on Quantum Fluids and Solids112
Interaction of phosphonium cyanine dyes with DNAM. Grabar, S. Tomić, L.-M. Tumir, I. Piantanida, I. Crnolatac, T. Deligeorgiev, A. Vasilev, S. Kaloyanova2010Abstracts of the Fourth Humboldt Conference on Computational Chemistry / Petrova, P. Galina ; Vayssilov, N. Georgie (ur.). Sofia (poster, međunarodna recenzija, sažetak, znanstveni)62
Molecular modelling of phosphonium cyanine dyes in complex with DNAM. Grabar, S. Tomić, L.-M. Tumir, I. Piantanida, I. Crnolatac2010Book of Abstracts of the The 5th Central European Conference - Chemistry towards Biology; Zagreb, IRB (poster, međunarodna recenzija, sažetak, znanstveni)85
Nuclear Magnetic Resonance Parameters of Water HexamersBilalbegović G.2010J. Phys. Chem. A1142715-720
Optical spectrum of proflavine and its ionsBonaca A., Bilalbegović G.2010Chemical physics letters
Polycyano derivatives of some organic tri– and hexacyclic molecules are powerful super– and hyperacids in the gas phase and DMSO: computational study by DFT approachR. Vianello, Z. B. Maksić2010Journal of Organic Chemistry227670–7681
Unusual azobenzene/bipyridine palladacycles: structural, dynamical, photophysical and theoretical studiesJuribašić Marina, Ćurić Manda, Molčanov Krešimir, Matković-Čalogović Dubravka, Babić Darko10.1039/C0DT00018C1477-92262010Dalton transactions39378769-8778
Hilbert Lattice EquationsMegill Norman D., Pavičić Mladen10.1007/s00023-009-0019-61424-06372010Annales Henri Poincaré1071335-1358
Graph Approach to Quantum SystemsPavičić Mladen, McKay Brendan D., Megill Norman D., Fresl Krešimir10.1063/1.34917660022-24882010Journal of mathematical physics5110102103-1
New Kochen-Specker Sets in Four DimensionsPavičić Mladen, Megill Norman D., Merlet Jean-Pierre10.1016/j.physleta.2010.03.0190375-96012010Physics letters. A374212122-2128
Acidifying Effect of an N–Oxide group – A Useful Motif in Enhancing Acidity towards Superacidic ValuesR. Vianello2009Croat. Chem. Acta8227–39
Basicity of organic bases and superbases in acetonitrile by the polarized continuum model and DFT calculationsGlasovac Z., Eckert-Maksić M. , Maksić Z.B.2009New J. Chem.33588–597
Chlorination of ammonia and aliphatic amines by Cl2: DFT study of medium and substituent effectsVrček V., Meštrić H.2009J. Phys. Org. Chem.2259–68
Coordination chemistry of nickel(II) nitrate with superbasic guanidines as studied by electrospray mass spectrometryGlasovac Z., Štrukil V., Eckert-Maksić M., Schroeder D., Schlangen M., Schwarz H.2009International Journal of Mass Spectrometry
Difuzne spektralne vrpce međuzvjezdane tvari: optički spektar proflavinaBonaca A.2009Link
Klasteri helija adsorbirani na površini cezijaStipanović, Petar; Martinić, Tea; Vranješ Markić, Leandra978-953-7178-12-320096. znanstveni sastanak HFD-a169
Mali miješani klasteri helija i spin-polariziranog tricijaStipanović, Petar; Kežić, Bernarda; Vranješ Markić, Leandra978-953-7178-12-320096. znanstveni sastanak HFD-a77
Proton Affinities of Didehydroporphyrin and Subporphyrin in Ground and Excited States Obtained by Quantum Chemical CalculationsGlasovac Z., Vazdar M., Margetic D.2009Croat. Chem. Acta82163-70
Rearrangemements in Piperidine-Derived Nitrogen-Centered Radicals. A Quantum-Chemical StudyVrček V., Zipse H.2009J. Org. Chem.742947–2957
Structure Prediction of Bis(amino acidato)copper(II) Complexes with a New Force Field for Molecular ModelingSabolović J., Gomzi V.2009Journal of Chemical Theory and Computation571940-1954
Superbasicity of a Bis–guanidino Compound with a Flexible Linker: A Theoretical and Experimental StudyM. P. Coles, P. J. Aragón-Sáez, S. H. Oakley, P. B. Hitchcock, M. G. Davidson, Z. B. Maksić, R. Vianello, I. Leito, I. Kaljurand, D. C. Apperley2009J. Am. Chem. Soc.13116858–16868
TDDFT study of nucleobase thioanalogues and oxo-derivatives excited statesGomzi V.2009Journal of Theoretical and Computational Chemistry8171-83
The engineering of powerful non–ionic superacids in silico – a DFT–B3LYP study of open chain polycyanopolyenesR. Vianello, Z. B. Maksić2009New J. Chem.33739–748
Zwitterionic structures of strained cis-pyramidalized disilenes: fact or artifactGlasovac Z., Antol I., Vazdar M., Margetic D.10.1007/s00214-009-0633-x2009Theor Chem Acc12405.lip421-430
Spectroscopic and DFT study of 3-quinolyl-alpha-aminophosphonatesJuribašić Marina, Tušek-Božić Ljerka10.1016/j.molstruc.2008.11.0070022-28602009Journal of molecular structure924-92666-72
Exhaustive Generation of Orthomodular Lattices with Exactly One Non-Quantum StatePavičić Mladen10.1016/S0034-4877(10)00005-40034-48772009Reports on mathematical physics643417-428
A new cytosine-copper paramagnetic complex Spectroscopic studyKrilov D., Gomzi V., Herak J.N.2008Spectrochimica Acta Part A - Molecular and Biomolecular Spectroscopy7051238-1242
DFT study of sulfur centred radicals formed in 5-methylcytosine hemihydrate crystal doped with 5-methyl-2-thiocytosineGomzi V.2008Molecular Physics106111419-1425
EPR study of a sulfur-centered π radical in γ -irradiated single crystal of 2-thiothymineBešić E., Gomzi V.2008Journal of Molecular Structure87601.ožu234-239
Radicals formed in cytosine– hydrochloridethiocytosine) single crystals: Insights from a DFT studyGomzi V.2008Journal of Molecular Structure - Theochem86001.ožu137-140
Rees polycyanated hydrocarbons and related compounds are extremely powerful Broensted superacids in the gas-phase and DMSO – a density functional B3LYP studyR. Vianello, Z. B. Maksić2008New J. Chem.32413–427
Computational design of Brønsted neutral organic superbases – [3]iminoradialenes and quinonimines are important synthetic targetsI. Despotović, Z. B. Maksić, R. Vianello2007New J. Chem.3152–62
Design of Brønsted Neutral Organic Bases and Superbases by Computational DFT Methods: Cyclic and Polycyclic Quinones and [3]CarbonylradialenesI. Despotović, Z. B. Maksić, R. Vianello2007Eur. J. Org. Chem.3402–3413
DFT Study of Rearrangements in Cyclopentylheptenyl CarbocationsVrček V.2007International Journal of Quantum Chemistry1071772–1781
Hydride Affinities of Substituted Alkenes: Their Prediction by Density Functional Calculations and Rationalization by Triadic FormulaR. Vianello, N. Peran, Z. B. Maksić2007Eur. J. Org. Chem.526–539
Hyperstrong Neutral Organic Bases: Phosphazeno azacalix[3](2, 6)pyridinesI. Despotović, B. Kovačević, Z. B. Maksić2007Org. Lett.94709
Interpretation of Brønsted Acidity by Triadic Paradigm: A G3 Study of Mineral AcidsR. Vianello, Z. B. Maksić2007J. Phys. Chem. A11111718–11724
Pyridine and s–triazine as building blocks of nonionic organic superbases – a density functional theory B3LYP studyI. Despotović, B. Kovačević, Z. B. Maksić2007New J. Chem.31447
The Journal of Physical Chemistry ADoslic N., Kovacevic G., Ljubic I.10.1021/jp072565o8650–86582007The Journal of Physical Chemistry A111358650–8658
Engineering Neutral Organic Bases and Superbases by Computational DFT Methods – Carbonyl PolyenesI. Despotović, Z. B. Maksić, R. Vianello2006Eur. J. Org. Chem.5505–5514
Hydride Affinities of Some Substituted Alkynes: Prediction by DFT Calculations and Rationalization by Triadic FormulaR. Vianello, N. Peran, Z. B. Maksić2006J. Phys. Chem. A11012870–12881
Triadic analysis of substituent effects – gas–phase acidity of para–substituted phenolsR. Vianello, Z. B. Maksić2006Tetrahedron623402–3411
A Novel Approach in Analyzing Aromaticity by Homo– and Isostructural Reactions: An Ab Initio Study of FluorobenzenesD. Barić, B. Kovačević, Z. Maksić, T. Mueller2005J. Phys. Chem. A10910594–10606
Kochen-Specker VectorsPavičić M., Merlet J.P., McKay B.D., Megill N.D.2005Journal of Physics A: Mathematical and General3871577-1592
Dominant Role of the PI Framework in CyclobutadieneKovačević B., Barić D., Maksić Z.B. i Mueller T.2004J. Phys. Chem. A1089126-9133
Extending the acidity ladder of neutral organic superacids — a DFT-B3LYP study of deprotonation of nonacyanofluoreneMaksić Z.B. i Vianello R.2004Tetrahedron Letters458663–8666
Kekulenoid Addition Patterns for Fullerenes and Some Lower HomologsBabić D., Došlić T., Klein D.J., Misra A.2004Bull. Chem. Soc. Jpn.772003–2010
Kochen-Specker Algorithms for Qubits in Quantum Communication, Measurement and ComputingPavičić M., Barnett S.M., Andersson E., Jeffers J., Oehberg P., Hirota O. Melville2004American Institute of Physics195-198
Structural and electronic properties of MgO nanotube clustersBilalbegovic G.2004Physical Review B7045407
The Origin of Antiaromaticity – A Dominant Role of π–Framework in CyclobutadieneB. Kovačević, D. Barić, Z. Maksić, T. Mueller2004J. Phy. Chem. A1089126–9133
The Origin of Aromaticity: Important Role of the Sigma Framework in BenzeneKovačević B., Barić D., Maksić Z.B. i Mueller T.2004ChemPhysChem51352-1364
Acidity of Substituted Benzenes - An Ab Initio Study of the Influence of MethoxyKovačević B., Maksić Z.B., Primorac M.2003Eur. J. Org. Chem.3777-3783