Vjeran Gomzi

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Verified

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• PhD
• Professor (Associate) at University of Zagreb

Four differently shaped monolithic catalyst supports were made using 3D printing technology. Two catalytically active mixed oxides, MnFeOx and MnCuOx, were applied to the monolithic supports using the impregnation technique. Catalysts were characterized using an adhesion test, field emission scanning electron microscopy, X-ray diffraction, and Rama...

A special class of hydrogen-binding metal complexes are complexes able to bind hydrogen molecules at one or more of their ligand positions. One of such complexes, Fe(H)2(H2)(PEtPh2)3, was characterized experimentally and theoretically in previous works. Its specific properties were related to the asymmetry of the non-hydrogen ligands. Following thi...

The use of augmented reality (AR) allows for the integration of digital information onto our perception of the physical world. In this article, we present a comprehensive review of previously published literature on the implementation of augmented reality in physics education, at the school and the university level. Our review includes an analysis...

A special class of hydrogen-binding metal complexes are complexes able to bind hydrogen molecules at one or more of their ligand positions. One of such complexes, Fe(H)2(H2)(PEtPh2)3, was characterized experimentally and theoretically in previous works. Its specific properties were related to the asymmetry of the non-hydrogen ligands. Following thi...

In numerous studies, the application of the molecular dynamics scheme based on the reactive force field (ReaxFF) method has been proven effective in modeling the catalytic behavior of metal–organic compounds. Recently, this method has been successfully applied for MxOy (M = Cu, Fe, Mn, Ni) transition-metal oxides. Yet, bimetallic metal oxides of th...

This work reports the effectiveness of TiO2 photocatalysts modified by defect engineering methods. The prepared photocatalysts were characterized by X-ray diffraction (XRD), UV–Vis diffuse reflectance spectroscopy (DRS), photoluminescence (PL) measurements and electron spin resonance (ESR) technique. The immobilized photocatalyst layer was prepared...

This study presents detailed experimental and theoretical investigation of manganese-based metal oxides, MnMOx (M: Fe, Ni, Cu) as potential catalysts for the low-temperature toluene oxidation. The first part of the paper deals with the detailed characterization of the prepared catalysts and testing of their catalytic activity and stability in the f...

Small to medium-sized metal clusters (M 2–M 60,M = Au, Cu, Ni, Pt) were investigated using the reactive force field as implemented in the ReaxFF program within the atom-by-atom addition protocol at 298 K. From descriptions of common properties and by comparison to the available data from the more advanced methods such as DFT and experiments the app...

Extensive computational investigations along with additional quasielastic neutron scattering data were used to obtain a consistent picture of the extensive fluxionality of hydride and dihydrogen ligands in Fe(H)(2)(H(2))(PEtPh(2))(3) over a wide range of temperatures from 1.5 to 320 K. We were able to identify three different regimes in the dynamic...

The text was submitted by the authors in English. Zhurnal Strukturnoi Khimii, Vol. 52, No. 5, pp. 906-6-916, September-October, 2011. Original article submitted August 5, 2010. In a number of theoretical works, the cis-trans isomerization of bis(glycinato)copper(II) and its interaction with water molecules is investigated. The interactions with the...

Two different radical types have been found by EPR spectroscopic measurements of γ-irradiated 2-thiothymine single crystals at 77K. In this work an effort has been made to establish the model which describes the observed properties of the radicals taking into account their crystal environment. Density-functional geometry optimizations and single-po...

This article presents a new force field whose parameterization was based on experimental crystal data and quantum chemically obtained vacuum structures of a series of copper(II) complexes with aliphatic α-amino acids and their N-alkyl derivatives, along with the SPC/E water model. The ability of the new force field to reproduce and predict the stru...

Thioanalogues of nucleic-acid bases have been shown to be the place of preferential charge or energy localization when incorporated in the system of respective regular bases. Most evidence of such behavior is based on experiments using γ-ray or other ionizing radiation. Here time dependent density functional theory (TDDFT) has been applied to inves...

Specific properties of chlorine interaction with thiocytosine in comparison to chlorine interaction with cytosine in the system formed by the incorporation of small amount of thiocytosine in a cytosine–hydrochloride crystal lattice have been investigated by DFT calculations of the g-tensor of sulfur centered radical. Taking account of the crystal e...

Two 5-methyl-2-thiocytosine (5-MTC) radical species formed in 5-methylcytosine hemihydrate crystal lattice have been investigated by means of g-tensor and spin density distribution calculation using the B3LYP density functional. Theoretical values have been compared with experimental data for g-tensor eigenvectors. In model structures containing mo...

Single crystals of 2-thiothymine (5-methyl-2-thiouracil) were γ-irradiated at 77 K and studied using EPR spectroscopy. In addition to previously observed sulfur σ radical, another sulfur-centered radical of π type was formed and analyzed at 100 K. The large values and the directions of the g-tensor principal elements undoubtedly confirmed the assig...

Two different copper complexes with cytosine molecules are formed in the process of crystal growth from the aqueous solution with traces of copper. One of them is diamagnetic, turning into paramagnetic upon ionizing irradiation (complex I). The other, the subject of the present study, is paramagnetic (complex II) as prepared. For complex II, EPR sp...

The g-tensor parameters for thiocytosine radical in crystal matrices have been calculated with the use of the B3LYP/6-311G(2d,p) density-functional (DFT) method and basis set both for geometry optimizations and single point calculations. The theoretically derived g-tensor principal values as well as direction cosines fit well to the experimental da...

EPR spectroscopy was used to study the complex formed in crystals of 5-methyl-2-thiouracil (2-thiothymine) containing traces of copper. The copper impurities, originally present as Cu(I)-complex of 2-thiothymine in the lattice of 2-thiothymine, are transformed into paramagnetic Cu(II)-complex by ionizing radiation. It was found that the complex is...

The planar complex of Cu(II) with two cytosine bases was formed by gamma irradiation of the cytosine monohydrate crystal, containing copper impurities. The paramagnetic complex was probably formed by trapping the radiation-induced migrating holes by Cu(I), that is originally present in the crystal lattice. The structure of the complex was analyzed...

The excess electrons or holes transported in nucleic acids and related systems of stacked bases are trapped at the sites determined by their electronic properties. The trapping sites for holes are determined predominantly by the lowest ionization potentials (IPs) of the constituents. Here the calculations of IPs for a number of thioanalogs of the n...

The spin density distribution and the proton coupling tensors of the neutral thiocytosine electron-loss radical in the crystal matrix of cytosine monohydrate were studied with the use of the density functional theory (DFT) at the B3LYP level. It is shown that the isolated radical approximation makes a poor model for the explanation of all the featu...

Thioanalogs of the nucleic-acid bases are known photosensitive probes and good traps of radiation energy. Radiation-induced sulfur-centered free radicals stabilized on the base thioanalogs molecules are of the cationic origin. Their electronic configuration is of the π type, unless an electron-donating group, like Cl−, is added to the sulfur atom,...