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@article{Marinković202266,

title = {Thermal and dielectric properties of low-density polyethylene/NaA zeolite composites},

author = {F. Marinković and D. Popović and J. Jovanović and B. Stanković and S. Jevtić and B. Adnadjević},

url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-85113336189&doi=10.1002%2fpi.6284&partnerID=40&md5=11070ba90d1109d605bef108f81757c6},

doi = {10.1002/pi.6284},

year  = {2022},

date = {2022-01-01},

journal = {Polymer International},

volume = {71},

number = {1},

pages = {66-73},

abstract = {The effect of the weight fraction of NaA zeolite on thermal properties (specific heat capacity, thermal diffusivity, thermal conductivity) and dielectric properties (electrical conductivity, real and imaginary electric permittivity) of composites based on low-density polyethylene (LDPE) and NaA zeolite is examined. Composite samples containing from 5 to 30 wt% zeolite are prepared using the compression molding technique. The degree of dispersion and the weight fraction of filler in the LDPE/NaA zeolite composites are determined using X-ray diffraction. A linear decrease in the values of the specific heat capacity with an increase in the weight fraction of zeolite is observed using differential scanning calorimetry. The laser flash method is used to determine the thermal diffusivity of the composites. An increase in effective thermal diffusivity and abrupt increase in the range from 15 to 20 wt% of zeolite are established. It is demonstrated that effective thermal conductivity increases with an increase in the weight fraction of zeolite, and an abrupt increase in the range from 15 to 20 wt% is observed. Dielectric spectroscopy measurements are performed to determine the real and imaginary parts of permittivity. An increase of real and imaginary parts of permittivity of LDPE/NaA zeolite composites, with increasing weight fraction of zeolite, is established. Two relaxation peaks of the imaginary parts of permittivity of LDPE/NaA zeolite composites are detected. An increase of electrical conductivity with increasing weight fraction of zeolite and abrupt increase in the range 15 to 20 wt% are noticed. © 2021 Society of Industrial Chemistry. © 2021 Society of Industrial Chemistry.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Bosnar2022,

title = {Overcoming phase separation in dual templating: A homogeneous hierarchical ZSM-5 zeolite with flower-like morphology, synthesis and in-depth acidity study},

author = {S. Bosnar and V. Rac and D. Stošić and A. Travert and G. Postole and A. Auroux and S. Škapin and L. Damjanović-Vasilić and J. Bronić and X. Du and S. Marković and V. Pavlović and V. Rakić},

url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-85118483367&doi=10.1016%2fj.micromeso.2021.111534&partnerID=40&md5=7077404fa49ca1e0b4b19cff7d6b8341},

doi = {10.1016/j.micromeso.2021.111534},

year  = {2022},

date = {2022-01-01},

journal = {Microporous and Mesoporous Materials},

volume = {329},

abstract = {Dual templating approach, using hexadecyltrimethylammonium bromide (CTAB), was employed in an attempt to synthesize hierarchical ZSM-5 zeolite. Amount of mesoporogen and the duration of aging of the precursor were varied. Majority of the synthesis routes resulted in phase separation, yielding separate ZSM-5 and amorphous mesoporous material. The relative amounts of the two phases were dependent on the CTAB amount ratio and also significantly on the duration of precursor aging before CTAB addition. One particular combination of the two factors led to the formation of a homogeneous hierarchical form of ZSM-5 with leafy morphology, consisting of intergrown thin crystalline sheets which formed flower-like structures. The hierarchical ZSM-5 possessed significant microporous (≈95 m2/g) and highly developed mesoporous surface (≈470 m2/g), with a relatively broad distribution of mesopore sizes (<20 nm). The acidity of all samples was studied in detail. Isothermal microcalorimetry/volumetry of ammonia adsorption provided quantitative data on the number and distribution of strength of acidic sites. In situ FTIR of pyridine and collidine adsorption was used to quantify Brønsted and Lewis acid sites, and to provide information on their location - in the micropores or mesopores/external surface. The hierarchical ZSM-5 possessed both Lewis and Brønsted acidity, with Brønsted sites located mainly in the micropores. All samples were fully characterized using XRD, low temperature nitrogen adsorption, FESEM and EDS. The synthetic route used for obtaining the ZSM-5 zeolite with flower-like morphology is a simple strategy for preparing hierarchical ZSM-5 forms targeting enhanced diffusivity and accessibility of catalytically active sites. © 2021 Elsevier Inc.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Kiris2022,

title = {Laser-induced breakdown spectroscopy analysis of water solutions deposited on PTFE surface: Influence of copper oxide nanoparticles and NELIBS effect},

author = {V. Kiris and J. Savovic and A. Nevar and M. Kuzmanovic and M. Nedelko and D. Rankovic and N. Tarasenko},

url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-85119849736&doi=10.1016%2fj.sab.2021.106333&partnerID=40&md5=3ed81efe1c6f8d423ec61a03d5a3ea36},

doi = {10.1016/j.sab.2021.106333},

year  = {2022},

date = {2022-01-01},

journal = {Spectrochimica Acta - Part B Atomic Spectroscopy},

volume = {187},

abstract = {The analytical potential of LIBS for the analysis of liquid solutions was evaluated using two experimental setups, one based on a TEA CO2 laser and the other in which Nd:YAG laser was used. Polytetrafluoroethylene (PTFE) was used as a substrate on which a 10 μL drop of analyte solutions with different concentrations of analyte elements, Be, Cr, Ni, Co, Pb, Tl, and V, were deposited and dried. The samples were deposited either directly on the PTFE or over the pre-deposited layer of copper oxide nanoparticles to study the influence of nanoparticles (NPs) on the ablation and plasma excitation. The obtained results imply that the presence of Cu oxide NPs does not significantly affect the analytical performance of LIBS based on TEA CO2 laser for analysis of solutions. At the same time, it was shown that plasma created by TEA CO2 laser radiation efficiently excited ablated material, making metal elements detectable in the sub-ppm concentration range. On the other hand, Cu oxide NPs significantly influence the formation and the analytical properties of plasma induced by Nd:YAG laser. Without the presence of NPs, the intensities of analyte lines were very low, unsuitable for spectrochemical analysis. At the optimal surface concentration of NPs, 0.36 mg/cm2, the intensity of analyte lines was increased more than ten times. Limits of detection of Be and Cr were 5.3 ppb and 33 ppb, with good linearity of curves of growth. © 2021 Elsevier B.V.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Mišović2022,

title = {Properties of free-standing graphene oxide/silver nanowires films and effects of chemical reduction and gamma irradiation},

author = {A. Mišović and D. B. Bogdanović and D. Kepić and V. Pavlović and M. Huskić and N. Hasheminejad and C. Vuye and N. Zorić and S. Jovanović},

url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-85120943690&doi=10.1016%2fj.synthmet.2021.116980&partnerID=40&md5=2445931ce08444a4ed98bcff5ffcbfe0},

doi = {10.1016/j.synthmet.2021.116980},

year  = {2022},

date = {2022-01-01},

journal = {Synthetic Metals},

volume = {283},

abstract = {The need for stable, chemical resistant and conductive materials is on the rise in recent times. Graphene shows promising electrical conductivity and chemical stability, but the production of a continual, conductive layer is limited and expensive. Silver nanowires (AgNWs) are both conducive and economically viable, but they are sensitive to water and oxygen. In this study, graphene oxide (GO) and AgNWs were synthesized and combined in different mass ratios (3:1, 2.5:1.5, and 1:1) to obtain chemically stable composites with improved electrical properties. Composites were reduced using ascorbic acid. With the increase of AgNWs to GO mass ratio, the surface of the free-standing composite film improved: the root mean square roughness was lowered from 376 nm for GO to 168 nm for the composite with the mass ratio of GO:AgNWs 1:1, while the sheet resistance was lowered from 146 × 106 Ω/□ to 4 Ω/□. For the first time, the effects of gamma irradiation on the structure of the composites were studied. Doses of 15, 25, and 35 kGy were applied. © 2021 Elsevier B.V.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Rakočević2022,

title = {Ptau nanoparticles supported by reduced graphene oxide as a highly active catalyst for hydrogen evolution},

author = {L. Rakočević and I. S. Simatović and A. Maksić and V. Rajić and S. Štrbac and I. Srejić},

url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-85122024529&doi=10.3390%2fcatal12010043&partnerID=40&md5=f9001f6ed4fbad293463a76d7dee375c},

doi = {10.3390/catal12010043},

year  = {2022},

date = {2022-01-01},

journal = {Catalysts},

volume = {12},

number = {1},

abstract = {PtAu nanoparticles spontaneously deposited on graphene support, PtAu/rGO, have shown remarkably high catalytic activity for hydrogen evolution reaction (HER) in sulfuric acid solution. SEM images of the PtAu/rGO electrode surface showed that Pt nanoparticles that are non-uniform in size occupy both the edges of previously deposited uniform Au nanoparticles and the edges of graphene support. XPS analysis showed that the atomic percentages of Au and Pt in PtAu/rGO were 0.6% and 0.3%, respectively. The atomic percentage of Au alone on previously prepared Au/rGO was 0.7%. Outstanding HER activity was achieved for the PtAu/rGO electrode, showing the initial potential close to the equilibrium potential for HER and a low Tafel slope of −38 mV/dec. This was confirmed by electrochemical impedance spectroscopy. The chronoamperometric measurement performed for 40 min for hydrogen evolution at a constant potential indicated good stability and durability of the PtAu/rGO electrode. © 2021 by the authors. Licensee MDPI, Basel, Switzerland.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Nikolić2022,

title = {Transesterification of Sunflower Oil in the Presence of the Cosolvent Assisted by Hydrodynamic Cavitation},

author = {I. Nikolić and J. Jovanović and B. Koturević and B. Adnadjević},

url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-85122385904&doi=10.1007%2fs12155-021-10387-w&partnerID=40&md5=3e80650c8726d3c68aaa2e2dc8b5007c},

doi = {10.1007/s12155-021-10387-w},

year  = {2022},

date = {2022-01-01},

journal = {Bioenergy Research},

abstract = {Combination of chemical treatment by cosolvent with hydrodynamic cavitation is a novel technique of intensification of alkali-catalyzed transesterification of sunflower oil with methanol. The paper investigated the effect of operating parameters such as reaction mixture inlet pressure (p1), methanol to oil molar ratio (M1), the concentration of catalyst (Cc), methanol to tetrahydrofuran (THF) molar ratio (M2), temperature (T), and a number of passes through the hydrodynamic cavitation reactor (n) of transesterification of sunflower oil in the presence of the cosolvent assisted by hydrodynamic cavitation (ACTC) on the triglyceride conversion (TC). ACTC was performed by a venturi-type cavitation reactor (VCR) of a given design. The effect of the operational parameters on the TC was investigated by the method of independent variation of the value of one operating parameter. The obtained results indicated that (a) at p1 ≥ 304.0 kPa TC increased from TC = 0 to TC = 98% following the rise in p1; (b) maximum TC = 95% was achieved at M1 = 3; (c) rise in M1 within range 3 ≤ M1 ≤ 9 led to a linear increase from TC = 95 to TC = 100%; (d) maximum TC = 95% was achieved at 1.0%wt ≤ Cc ≥ 1.1%wt; (e) maximum TC = 99% was achieved at M2 = 1.5; (f) TC linearly decreased from TC = 95 to TC = 88% with T rise from T = 20 to T = 55 °C; (g) the rise in n resulted in a linear increase of TC from TC = 94 (n = 1) to TC = 99% (n = 10); and (h) cavitation yield (CY) declines from CY = 0.528 (n = 1) to CY = 0.056 g/J (n = 10). © 2022, The Author(s), under exclusive licence to Springer Science+Business Media, LLC, part of Springer Nature.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Negrojević2022,

title = {Bray–Liebhafsky oscillatory reaction in a continuous-flow stirred tank reactor as the matrix system for determination of tyrosine},

author = {L. Negrojević and A. Lončar and J. Maksimović and S. Anić and Ž. Čupić and L. Kolar-Anić and N. Pejić},

url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-85122412741&doi=10.1007%2fs11144-021-02130-5&partnerID=40&md5=8115c1ccfed4bd65250dea3e3daf020b},

doi = {10.1007/s11144-021-02130-5},

year  = {2022},

date = {2022-01-01},

journal = {Reaction Kinetics, Mechanisms and Catalysis},

abstract = {A kinetic method for the determination of l-tyrosine (Tyr) by analyte pulse perturbation, caused by different amounts of Tyr, in the Bray–Liebhafsky (BL) oscillatory reaction realized in a continuous-flow stirred tank reactor, is proposed. For such purposes, the BL oscillating reaction was kept in a stable non-equilibrium stationary state close to the bifurcation point and was used as the matrix reaction system. Under optimum reaction conditions, the linear relationship between the kinetic parameters, ∆τ2 (the period between first two oscillations that appear after applied perturbation) as well as τend (the time elapsed between the perturbation of the BL reaction by Tyr and the termination of the oscillatory phase) and the Tyr concentrations is obtained over the ranges 1.1 × 10−6 − 9.2 × 10−6 mol L−1 and 1.1 × 10−6 − 1.4 × 10−5 mol L−1, with the limit of detections of 6.6 × 10−7 mol L−1 and 6.4 × 10−7 mol L−1. The described method that relies on a simple instrumental set-up, has been successfully applied to the determination of Tyr in a dietary supplement. Some aspects of the possible mechanism of Tyr action on the BL oscillator are discussed. © 2021, Akadémiai Kiadó, Budapest, Hungary.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Jocić2022b,

title = {Viscose-derived activated carbons as adsorbents for malathion, dimethoate, and chlorpyrifos—screening, trends, and analysis},

author = {A. Jocić and S. Breitenbach and I. A. Pašti and C. Unterweger and C. Fürst and T. Lazarević-Pašti},

url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-85123254291&doi=10.1007%2fs11356-022-18721-1&partnerID=40&md5=11ccedde5d997a89c9bcc90f0a614def},

doi = {10.1007/s11356-022-18721-1},

year  = {2022},

date = {2022-01-01},

journal = {Environmental Science and Pollution Research},

abstract = {The release and accumulation of pesticides in the environment require the development of novel sustainable technologies for their removal. While adsorption is a classical approach, the design of new materials with enhanced adsorption properties could rationalize the remediation routes and decrease potential risks for their non-target organisms, including humans. More importantly, the use of adsorbents and their synthesis should be implemented in a sustainable and environmentally friendly manner. In this contribution, we studied the adsorption of organophosphorus pesticides (OPs) dimethoate, malathion, and chlorpyrifos on viscose fiber–derived activated carbon fibers (ACFs). The most efficient adsorption was found for chlorpyrifos, followed by malathion and dimethoate, while material properties were correlated with OP uptake. These ACFs are extremely efficient for chlorpyrifos adsorption, with experimentally observed adsorption capacitances reaching 240 mg g−1. Detailed analysis suggests that chlorpyrifos is physisorbed on ACF surfaces and that increased surface hydrophilicity reduces the uptake. Studied ACFs have great potential for practical application. They can reduce OPs’ concentrations to such levels that no acute neurotoxic effects of the studied OPs in spiked tap water samples are seen, even for starting concentrations up to 104 times higher than the allowed ones. Finally, this study presents possible guidance for developing even more efficient and environmentally friendly adsorbents for chlorpyrifos, the most toxic among studied OPs. Graphical abstract: [Figure not available: see fulltext.]. © 2022, The Author(s), under exclusive licence to Springer-Verlag GmbH Germany, part of Springer Nature.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Dimic2022,

title = {Synthesis, Crystallographic, Quantum Chemical, Antitumor, and Molecular Docking/Dynamic Studies of 4-Hydroxycoumarin-Neurotransmitter Derivatives},

author = {D. S. Dimic and G. N. Kaluderovic and E. H. Avdovic and D. A. Milenkovic and M. N. Živanovic and I. Potocnák and E. Samolová and M. S. Dimitrijevic and L. Saso and Z. S. Markovic and J. M. Dimitric Markovic},

url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-85123425882&doi=10.3390%2fijms23021001&partnerID=40&md5=e0c2b9d4d4cdb7b3440d6d526483f476},

doi = {10.3390/ijms23021001},

year  = {2022},

date = {2022-01-01},

journal = {International Journal of Molecular Sciences},

volume = {23},

number = {2},

abstract = {In this contribution, four new compounds synthesized from 4-hydroxycoumarin and tyramine/octopamine/norepinephrine/3-methoxytyramine are characterized spectroscopically (IR and NMR), chromatographically (UHPLC-DAD), and structurally at the B3LYP/6-311++G*(d,p) level of theory. The crystal structure of the 4-hydroxycoumarin-octopamine derivative was solved and used as a starting geometry for structural optimization. Along with the previously obtained 4-hydroxycoumarin-dopamine derivative, the intramolecular interactions governing the stability of these compounds were quantified by NBO and QTAIM analyses. Condensed Fukui functions and the HOMO-LUMO gap were calculated and correlated with the number and position of OH groups in the structures. In vitro cytotoxicity experiments were performed to elucidate the possible antitumor activity of the tested substances. For this purpose, four cell lines were selected, namely human colon cancer (HCT-116), human adenocarcinoma (HeLa), human breast cancer (MDA-MB-231), and healthy human lung fibroblast (MRC-5) lines. A significant selectivity towards colorectal carcinoma cells was observed. Molecular docking and molecular dynamics studies with carbonic anhydrase, a prognostic factor in several cancers, complemented the experimental results. The calculated MD binding energies coincided well with the experimental activity, and indicated 4-hydroxycoumarin-dopamine and 4-hydroxycoumarin-3-methoxytyramine as the most active compounds. The ecotoxicology assessment proved that the obtained compounds have a low impact on the daphnia, fish, and green algae population. © 2022 by the authors.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Stanković2022,

title = {The kinetics analyses of isothermal dehydration of PDMAA hydrogel by application of dispersive kinetics model},

author = {B. Stanković},

url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-85126090199&doi=10.1007%2fs10973-022-11212-y&partnerID=40&md5=3a8079c4698ea11218c155eb1933823d},

doi = {10.1007/s10973-022-11212-y},

year  = {2022},

date = {2022-01-01},

journal = {Journal of Thermal Analysis and Calorimetry},

abstract = {The poly-N,N-dimethyl acrylamide (PDMAA) hydrogel was synthesized and its physicochemical properties were determined. The isothermal thermogravimetric curves of PDMAA hydrogel dehydration were measured at the five temperatures in the temperature range from 313 to 353 K. The apparent activation energy dependence on the dehydration degree was determined by Vyazovkin’s isoconversional method. The conversion curves were fitted by the commonly-used equations for the processes with nucleation-limited steps. It was found that all conversion curves can be completely described by the acceleratory model equation of the dispersive kinetics model based on the Maxwell–Boltzmann distribution of activation energies. The dependencies of model equation parameters (a and b), the rate constant, and the activation energy on dehydration time were determined for all investigated temperatures. During the dehydration, the state of absorbed water within the hydrogel is changed continuously, relaxation processes within the hydrogel become faster and thus, dehydration nuclei with a bigger critical radius are formed, resulting in a decrease in the activation energy. © 2022, Akadémiai Kiadó, Budapest, Hungary.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Petrusic2022,

title = {P3 latency as a biomarker for the complexity of migraine with aura: Event-related potential study},

author = {I. Petrusic and V. Jovanovic and V. Kovic and A. M. Savic},

url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-85127280355&doi=10.1177%2f03331024221090204&partnerID=40&md5=daafc0c6e20f47fa8b9e206fb74a46a8},

doi = {10.1177/03331024221090204},

year  = {2022},

date = {2022-01-01},

journal = {Cephalalgia},

abstract = {Background: This study aimed to compare the P3 component between patients who have migraines with aura and healthy subjects, and to compare different subtypes of migraine with aura relative to the complexity of migraine aura. Methods: Average Migraine Aura Complexity Score was calculated for each MwA patient. Visual oddball paradigm was used to elicit the P3 component. P3 amplitudes and latencies elicited from frequent and rare stimuli, as well as from difference wave, were compared with healthy subjects. Subsequently, subtypes of migraine with aura were compared and Average Migraine Aura Complexity Score was used to explore the connection between features of the P3 and complexity of migraine with aura. Results: 37 patients who have migraine with aura (16 with simple aura and 21 with complex aura) patients and 28 healthy subjects were studied. Patients who have migraine with aura had significantly prolonged latencies compared to healthy subjects (411 ± 39 ms vs 372 ± 34 ms, p < 0.001) relative to a rare condition. Patients who have complex aura significantly differs from patients who have simple aura (427 ± 34 ms vs 389 ± 35 ms},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Jelić2022,

title = {Thermal stability and antimicrobial properties of pure and modified pyrophyllite (PYRO/Ag) clay},

author = {D. Jelić and J. Todorović and M. Saletović and A. Šmitran and S. Mentus},

url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-85127598311&doi=10.1007%2fs10973-022-11303-w&partnerID=40&md5=dfdf5a209836bb45f02f10b5c0ca04df},

doi = {10.1007/s10973-022-11303-w},

year  = {2022},

date = {2022-01-01},

journal = {Journal of Thermal Analysis and Calorimetry},

abstract = {Clays, inorganic materials with layered crystal structure, are widely used as a pharmaceutical excipients and active substances. The pyrophyllite, Al2Si4O10(OH)2, is an aluminosilicate mineral, that together with talc belongs to a specific sub-clay group. In this study, we examined some aspects of the use of pyrrophylite as a talc substitute. In this study, two pyrophyllite modifications have been investigated: the original pure pyrophyllite (labeled as PYRO), and that modified by incorporation of nanodispersed silver (labeled as PYRO/Ag). For pyrophyllite application in medicine, its thermal stability is of great importance. As an accelerated study of thermal stability, we employed simultaneous thermogravimetry and differential thermal analysis (TG/DTA) methods in dynamic (non-isothermal) regime in inert (N2) atmosphere. Pyrophyllite clay decomposition has been proved to proceed in two steps: moisture removal (I stage) and dehydroxilation (II stage). It must be stressed that these two degradation stages are not strictly separated. The kinetic parameters of decomposition reactions were examined by both isoconversional and model-fitting analytical procedures. The isoconversional Friedman model amounted activation energy (Ea) value on 65 kJ mol−1 and 214 kJ mol−1 for vaporization and dehydroxilation process, respectively. Fitting procedure revealed that vaporization process is of the n-th order (with activation energy, frequency factor and reaction order Ea = 66.6 kJ mol−1},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Liu2022,

title = {Carbodiphosphorane-Stabilized Parent Dioxophosphorane: A Valuable Synthetic HO2P Source},

author = {Z. Liu and A. I. Mckay and L. Zhao and C. M. Forsyth and V. Jevtović and M. Petković and G. Frenking and D. Vidović},

url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-85128825682&doi=10.1021%2fjacs.2c00936&partnerID=40&md5=7f1a88df3d35b2fdbb192f500f7641da},

doi = {10.1021/jacs.2c00936},

year  = {2022},

date = {2022-01-01},

journal = {Journal of the American Chemical Society},

abstract = {Introducing a small phosphorus-based fragment into other molecular entities via, for example, phosphorylation/phosphonylation is an important process in synthetic chemistry. One of the approaches to achieve this is by trapping and subsequently releasing extremely reactive phosphorus-based molecules such as dioxophosphoranes. In this work, electron-rich hexaphenylcarbodiphosphorane (CDP) was used to stabilize the least thermodynamically favorable isomer of HO2P to yield monomeric CDP·PHO2. The title compound was observed to be a quite versatile phosphonylating agent; that is, it showed a great ability to transfer, for the first time, the HPO2 fragment to a number of substrates such as alcohols, amines, carboxylic acids, and water. Several phosphorous-based compounds that were generated using this synthetic approach were also isolated and characterized for the first time. According to the initial computational studies, the addition-elimination pathway was significantly more favorable than the corresponding elimination-addition route for "delivering"the HO2P unit in these reactions. ©},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Shobana2022b,

title = {Structural, spectroscopic (IR, Raman, and NMR), quantum chemical, and molecular docking analysis of (E)-2-(2,5-dimethoxybenzylidene)hydrazinecarbothioamide and its dimers},

author = {D. Shobana and S. Sudha and D. Ramarajan and N. Ristivojević and A. Rakić and D. Dimić},

url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-85113281194&doi=10.1016%2fj.molstruc.2021.131277&partnerID=40&md5=0717d1bc9b0c009cc8227b7a2b4aeb1d},

doi = {10.1016/j.molstruc.2021.131277},

year  = {2022},

date = {2022-01-01},

journal = {Journal of Molecular Structure},

volume = {1247},

abstract = {Thiosemicarbazides are an important class of compounds with pronounced biological activities. In this contribution, the crystallographic structure of (E)-2-(2,5-dimethoxybenzylidene)hydrazinecarbothioamide (DBH) was described, and further spectroscopic studies (IR, Raman, 1H, and 13C NMR) studies were performed. Several density functional theory functionals (B3LYP, CAM-B3LYP, APFD, PBEPBE, M05-2X, and M06-2X) in conjunction with 6-311++G(d,p) were applied for the optimization of the structure. The highest resemblance to the crystallographic structure was obtained for structure optimized at M05-2X/6-311++G(d,p) level of theory. This structure was further used for the prediction of IR, Raman, and NMR spectra. The detailed vibrational and NMR analysis, with the most prominent bands assigned, proved that the experimental and theoretical spectra match well and that the obtained level of theory was suitable for the description of structure. Special emphasis was put on the analysis of dimers of DBH and water/DMSO-DBH structures to examine specific interactions. Natural Bond Orbital (NBO) and Quantum Atoms in Molecules (QTAIM) theories were applied for the quantification of the strength of these interactions. The most active positions were outlined through the calculation of the Fukui functions. A molecular docking study of DBH was performed towards Polo-like Kinase 1 (PLK1) to investigate the potential antitumor activity and the results were compared to volasertib. Specific interactions and binding affinities of monomers and dimers of DBH were discussed. © 2021 Elsevier B.V.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Trtica2022,

title = {TEA CO2 Laser – Polymethyl Methacrylate Interaction: LIBS Hydrogen Analysis},

author = {M. Trtica and M. Kuzmanovic and J. Savovic and D. Rankovic},

url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-85116527433&doi=10.1016%2fj.apsusc.2021.151424&partnerID=40&md5=b3945efddf1e05e8b4ce880fe61aa515},

doi = {10.1016/j.apsusc.2021.151424},

year  = {2022},

date = {2022-01-01},

journal = {Applied Surface Science},

volume = {572},

abstract = {The interaction of a Transversely Excited Atmospheric (TEA) CO2 laser with a polymer polymethyl methacrylate (PMMA) sample in a vacuum ambiance was studied. The main goal was to demonstrate the feasibility of laser-induced breakdown spectroscopy (LIBS) to detect hydrogen. The generation of plasma over the PMMA surface, using a low laser intensity of ∼ 48 MW/cm2 and fluence of ∼ 16.5 J/cm2, required the application of a metal sub-target. Besides hydrogen, the recorded spectra were dominated by atomic lines of carbon and oxygen and band emission of the C2 and CN molecules. The electron number density and temperature (ionic, vibrational, and rotational) were evaluated to characterize the laser-induced plasma. In addition, PMMA micro-damages (diameter ∼ 45 µm) created by a multipulse laser ablation could find potential applications in sensor technologies. © 2021 Elsevier B.V.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Čupić20223,

title = {Oscillatory carbonylation of poly(ethylene glycol)methyl ether acetylene. Improved model of reaction mechanism},

author = {Ž. Čupić and S. Maćešić and S. Anić and L. Kolar-Anić and A. Ivanović-Šašić and K. Novakovic},

url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-85122670786&doi=10.1007%2fs11144-021-02148-9&partnerID=40&md5=bcaa10c0f8d1471eb484e18694c07a87},

doi = {10.1007/s11144-021-02148-9},

year  = {2022},

date = {2022-01-01},

journal = {Reaction Kinetics, Mechanisms and Catalysis},

volume = {135},

number = {1},

pages = {3-14},

abstract = {The study presents a mathematical model of Bruk Temkin-Gorodsky Novakovic (BT-GN) reaction system employing palladium-catalyzed oscillatory carbonylation reaction of mono alkyne-terminated poly(ethylene glycol) methyl ether. The proposed model advances simulation capabilities of this particular chemical oscillator but also BT-GN reactions in general. The model was verified using experimental data where good agreement is achieved and existence of complex pH oscillations like burst oscillations was matched. Furthermore, the model was used to predict reaction conditions capable of producing further complexities and initial conditions that would lead to desired period of pH oscillations. Having such a powerful tool, enhances our capabilities to study and further develop BT-GN oscillators with a reduced experimental effort. © 2022, Akadémiai Kiadó, Budapest, Hungary.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Milojević-Rakić2022265,

title = {MFI, BEA and FAU zeolite scavenging role in neonicotinoids and radical species elimination},

author = {M. Milojević-Rakić and D. Popadić and A. Janošević Ležaić and A. Jevremović and B. Nedić Vasiljević and S. Uskoković-Marković and D. Bajuk-Bogdanović},

url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-85125211909&doi=10.1039%2fd1em00437a&partnerID=40&md5=3b7d2c4f66a95446b63e39a86839c5c1},

doi = {10.1039/d1em00437a},

year  = {2022},

date = {2022-01-01},

journal = {Environmental Science: Processes and Impacts},

volume = {24},

number = {2},

pages = {265-276},

abstract = {Ecotoxicity caused by neonicotinoid pesticides is largely due to oxidative stress on non-target species. Due to the fact that reactive radical species reach the environment, materials intended for pesticide removal should be applicable for the simultaneous removal of reactive radicals, as well. This work uses the spectroscopic, adsorptive and antioxidant responses from MFI, FAU and BEA zeolites as descriptors of their potential environmental importance. Different network structures and Si/Al ratios were correlated with excellent zeolite adsorption properties, as over 200 mg g-1 of investigated neonicotinoids, acetamiprid and imidacloprid, was achieved in one cycle. Additionally, after two regeneration steps, over 450 mg g-1 adsorbed pesticides were retained, in three adsorption cycles. Overall the best results were detected for the FAU zeotype in both tested applications, insecticide adsorption and radical-scavenging performance, with and without insecticides present. The proposed mechanism for adsorption relies on kinetic investigation, isotherm modelling and spectroscopic post-adsorption analysis and targets zeolite hydroxyl/siloxane groups as active sites for insecticide adsorption via hydrogen bonding. Neat, well-defined zeolite structures enable their prospective application in ecotoxic species removal. This journal is © The Royal Society of Chemistry.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Pagnacco2022,

title = {Spontaneous Symmetry Breaking: The Case of Crazy Clock and Beyond},

author = {M. C. Pagnacco and J. P. Maksimović and M. Daković and B. Bokic and S. R. Mouchet and T. Verbiest and Y. Caudano and B. Kolaric},

url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-85125323605&doi=10.3390%2fsym14020413&partnerID=40&md5=d762fe5b802c2a6db122d689491b7164},

doi = {10.3390/sym14020413},

year  = {2022},

date = {2022-01-01},

journal = {Symmetry},

volume = {14},

number = {2},

abstract = {In this work, we describe the crazy-clock phenomenon involving the state I (low iodide and iodine concentration) to state II (high iodide and iodine concentration with new iodine phase) transition after a Briggs–Rauscher (BR) oscillatory process. While the BR crazy-clock phenomenon is known, this is the first time that crazy-clock behavior is linked and explained with the symmetry-breaking phenomenon, highlighting the entire process in a novel way. The presented phenomenon has been thoroughly investigated by running more than 60 experiments, and evaluated by using statistical cluster K-means analysis. The mixing rate, as well as the magnetic bar shape and dimensions, have a strong influence on the transition appearance. Although the transition for both mixing and no-mixing conditions are taking place completely randomly, by using statistical cluster analysis we obtain different numbers of clusters (showing the time-domains where the transition is more likely to occur). In the case of stirring, clusters are more compact and separated, revealed new hidden details regarding the chemical dynamics of nonlinear processes. The significance of the presented results is beyond oscillatory reaction kinetics since the described example belongs to the small class of chemical systems that shows intrinsic randomness in their response and it might be considered as a real example of a classical liquid random number generator. © 2022 by the authors. Licensee MDPI, Basel, Switzerland.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Rafailović20224352,

title = {New Insights into the Metallization of Graphene-Supported Composite Materials-from 3D Cu-Grown Structures to Free-Standing Electrodeposited Porous Ni Foils},

author = {L. D. Rafailović and A. Z. Jovanović and S. J. Gutić and J. Wehr and C. Rentenberger and T. L. Trišović and I. A. Pašti},

url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-85124163059&doi=10.1021%2facsomega.1c06145&partnerID=40&md5=e258da654fe32becb3e24bedcc4a5d77},

doi = {10.1021/acsomega.1c06145},

year  = {2022},

date = {2022-01-01},

journal = {ACS Omega},

volume = {7},

number = {5},

pages = {4352-4362},

abstract = {The conductivity and the state of the surface of supports are of vital importance for metallization via electrodeposition. In this study, we show that the metallization of a carbon fiber-reinforced polymer (CFRP) can be carried out directly if the intermediate graphene oxide (GO) layer is chemically reduced on the CFRP surface. Notably, this approach utilizing only the chemically reduced GO as a conductive support allows us to obtain insights into the interaction of rGO and the electrodeposited metal. Our study reveals that under the same contact current experimental conditions, the electrodeposition of Cu and Ni on rGO follows significantly different deposition modes, resulting in the formation of three-dimensional (3D) and free-standing metallic foils, respectively. Considering that Ni adsorption energy is larger than Ni cohesive energy, it is expected that the adhesion of Ni on rGO@CFRP is enhanced compared to Cu. In contrast, the adhesion of deposited Ni is reduced, suggesting diffusion of H+ between rGO and CFRP, which promotes the hydrogen evolution reaction (HER) and results in the formation of free-standing Ni foils. We ascribe this phenomenon to the unique properties of rGO and the nature of Cu and Ni deposition from electrolytic baths. In the latter, the high adsorption energy of Ni on defective rGO along with HER is the key factor for the formation of the porous layer and free-standing foils. © 2022 The Authors. Published by American Chemical Society.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Pavković20223958,

title = {Proton leap: Shuttling of protons onto benzonitrile},

author = {N. Pavković and B. Milovanović and A. Stanojević and M. Etinski and M. Petković},

url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-85124443029&doi=10.1039%2fd1cp04338b&partnerID=40&md5=ccaf6e2e750c2dbb7a4961b04362706c},

doi = {10.1039/d1cp04338b},

year  = {2022},

date = {2022-01-01},

journal = {Physical Chemistry Chemical Physics},

volume = {24},

number = {6},

pages = {3958-3969},

abstract = {The detailed description of chemical transformations in the interstellar medium allows deciphering the origin of a number of small and medium-sized organic molecules. We present density functional theory analysis of proton transfer from the trihydrogen cation and the ethenium cation to benzonitrile, a recently discovered species in the Taurus Molecular Cloud 1. Detailed energy transformations along the reaction paths were analyzed using the interacting quantum atoms methodology, which elucidated how the proton carrier influences the lightness to deliver the proton to benzonitrile's nitrogen atom. The proton carriers' deformation energy represents the largest destabilizing effect, whereas a proton's promotion energy, the benzonitrile-proton Coulomb attraction, as well as non-classical benzonitrile-proton and carrier-proton interaction are the dominant stabilizing energy components. As two ion-molecule reactions proceed without energy barriers, rate constants were estimated using the classical capture theory and were found to be an order of magnitude larger for the reaction with the trihydrogen cation compared to that with the ethenium cation (∼10-8 and 10-9 cm3 s-1, respectively). These results were obtained both with quantum chemical and ab initio molecular dynamics simulations (the latter performed at 10 K and 100 K), confirming that up to 100 K both systems choose energetically undemanding routes by tracking the corresponding minimum energy paths. A concept of a turning point is introduced, which is an equivalent to the transition state in barrierless reactions. © the Owner Societies.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Marinković202266,

title = {Thermal and dielectric properties of low-density polyethylene/NaA zeolite composites},

author = {F. Marinković and D. Popović and J. Jovanović and B. Stanković and S. Jevtić and B. Adnadjević},

url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-85113336189&doi=10.1002%2fpi.6284&partnerID=40&md5=11070ba90d1109d605bef108f81757c6},

doi = {10.1002/pi.6284},

year  = {2022},

date = {2022-01-01},

journal = {Polymer International},

volume = {71},

number = {1},

pages = {66-73},

abstract = {The effect of the weight fraction of NaA zeolite on thermal properties (specific heat capacity, thermal diffusivity, thermal conductivity) and dielectric properties (electrical conductivity, real and imaginary electric permittivity) of composites based on low-density polyethylene (LDPE) and NaA zeolite is examined. Composite samples containing from 5 to 30 wt% zeolite are prepared using the compression molding technique. The degree of dispersion and the weight fraction of filler in the LDPE/NaA zeolite composites are determined using X-ray diffraction. A linear decrease in the values of the specific heat capacity with an increase in the weight fraction of zeolite is observed using differential scanning calorimetry. The laser flash method is used to determine the thermal diffusivity of the composites. An increase in effective thermal diffusivity and abrupt increase in the range from 15 to 20 wt% of zeolite are established. It is demonstrated that effective thermal conductivity increases with an increase in the weight fraction of zeolite, and an abrupt increase in the range from 15 to 20 wt% is observed. Dielectric spectroscopy measurements are performed to determine the real and imaginary parts of permittivity. An increase of real and imaginary parts of permittivity of LDPE/NaA zeolite composites, with increasing weight fraction of zeolite, is established. Two relaxation peaks of the imaginary parts of permittivity of LDPE/NaA zeolite composites are detected. An increase of electrical conductivity with increasing weight fraction of zeolite and abrupt increase in the range 15 to 20 wt% are noticed. © 2021 Society of Industrial Chemistry. © 2021 Society of Industrial Chemistry.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Bosnar2022,

title = {Overcoming phase separation in dual templating: A homogeneous hierarchical ZSM-5 zeolite with flower-like morphology, synthesis and in-depth acidity study},

author = {S. Bosnar and V. Rac and D. Stošić and A. Travert and G. Postole and A. Auroux and S. Škapin and L. Damjanović-Vasilić and J. Bronić and X. Du and S. Marković and V. Pavlović and V. Rakić},

url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-85118483367&doi=10.1016%2fj.micromeso.2021.111534&partnerID=40&md5=7077404fa49ca1e0b4b19cff7d6b8341},

doi = {10.1016/j.micromeso.2021.111534},

year  = {2022},

date = {2022-01-01},

journal = {Microporous and Mesoporous Materials},

volume = {329},

abstract = {Dual templating approach, using hexadecyltrimethylammonium bromide (CTAB), was employed in an attempt to synthesize hierarchical ZSM-5 zeolite. Amount of mesoporogen and the duration of aging of the precursor were varied. Majority of the synthesis routes resulted in phase separation, yielding separate ZSM-5 and amorphous mesoporous material. The relative amounts of the two phases were dependent on the CTAB amount ratio and also significantly on the duration of precursor aging before CTAB addition. One particular combination of the two factors led to the formation of a homogeneous hierarchical form of ZSM-5 with leafy morphology, consisting of intergrown thin crystalline sheets which formed flower-like structures. The hierarchical ZSM-5 possessed significant microporous (≈95 m2/g) and highly developed mesoporous surface (≈470 m2/g), with a relatively broad distribution of mesopore sizes (<20 nm). The acidity of all samples was studied in detail. Isothermal microcalorimetry/volumetry of ammonia adsorption provided quantitative data on the number and distribution of strength of acidic sites. In situ FTIR of pyridine and collidine adsorption was used to quantify Brønsted and Lewis acid sites, and to provide information on their location - in the micropores or mesopores/external surface. The hierarchical ZSM-5 possessed both Lewis and Brønsted acidity, with Brønsted sites located mainly in the micropores. All samples were fully characterized using XRD, low temperature nitrogen adsorption, FESEM and EDS. The synthetic route used for obtaining the ZSM-5 zeolite with flower-like morphology is a simple strategy for preparing hierarchical ZSM-5 forms targeting enhanced diffusivity and accessibility of catalytically active sites. © 2021 Elsevier Inc.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Kiris2022,

title = {Laser-induced breakdown spectroscopy analysis of water solutions deposited on PTFE surface: Influence of copper oxide nanoparticles and NELIBS effect},

author = {V. Kiris and J. Savovic and A. Nevar and M. Kuzmanovic and M. Nedelko and D. Rankovic and N. Tarasenko},

url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-85119849736&doi=10.1016%2fj.sab.2021.106333&partnerID=40&md5=3ed81efe1c6f8d423ec61a03d5a3ea36},

doi = {10.1016/j.sab.2021.106333},

year  = {2022},

date = {2022-01-01},

journal = {Spectrochimica Acta - Part B Atomic Spectroscopy},

volume = {187},

abstract = {The analytical potential of LIBS for the analysis of liquid solutions was evaluated using two experimental setups, one based on a TEA CO2 laser and the other in which Nd:YAG laser was used. Polytetrafluoroethylene (PTFE) was used as a substrate on which a 10 μL drop of analyte solutions with different concentrations of analyte elements, Be, Cr, Ni, Co, Pb, Tl, and V, were deposited and dried. The samples were deposited either directly on the PTFE or over the pre-deposited layer of copper oxide nanoparticles to study the influence of nanoparticles (NPs) on the ablation and plasma excitation. The obtained results imply that the presence of Cu oxide NPs does not significantly affect the analytical performance of LIBS based on TEA CO2 laser for analysis of solutions. At the same time, it was shown that plasma created by TEA CO2 laser radiation efficiently excited ablated material, making metal elements detectable in the sub-ppm concentration range. On the other hand, Cu oxide NPs significantly influence the formation and the analytical properties of plasma induced by Nd:YAG laser. Without the presence of NPs, the intensities of analyte lines were very low, unsuitable for spectrochemical analysis. At the optimal surface concentration of NPs, 0.36 mg/cm2, the intensity of analyte lines was increased more than ten times. Limits of detection of Be and Cr were 5.3 ppb and 33 ppb, with good linearity of curves of growth. © 2021 Elsevier B.V.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Mišović2022,

title = {Properties of free-standing graphene oxide/silver nanowires films and effects of chemical reduction and gamma irradiation},

author = {A. Mišović and D. B. Bogdanović and D. Kepić and V. Pavlović and M. Huskić and N. Hasheminejad and C. Vuye and N. Zorić and S. Jovanović},

url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-85120943690&doi=10.1016%2fj.synthmet.2021.116980&partnerID=40&md5=2445931ce08444a4ed98bcff5ffcbfe0},

doi = {10.1016/j.synthmet.2021.116980},

year  = {2022},

date = {2022-01-01},

journal = {Synthetic Metals},

volume = {283},

abstract = {The need for stable, chemical resistant and conductive materials is on the rise in recent times. Graphene shows promising electrical conductivity and chemical stability, but the production of a continual, conductive layer is limited and expensive. Silver nanowires (AgNWs) are both conducive and economically viable, but they are sensitive to water and oxygen. In this study, graphene oxide (GO) and AgNWs were synthesized and combined in different mass ratios (3:1, 2.5:1.5, and 1:1) to obtain chemically stable composites with improved electrical properties. Composites were reduced using ascorbic acid. With the increase of AgNWs to GO mass ratio, the surface of the free-standing composite film improved: the root mean square roughness was lowered from 376 nm for GO to 168 nm for the composite with the mass ratio of GO:AgNWs 1:1, while the sheet resistance was lowered from 146 × 106 Ω/□ to 4 Ω/□. For the first time, the effects of gamma irradiation on the structure of the composites were studied. Doses of 15, 25, and 35 kGy were applied. © 2021 Elsevier B.V.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Rakočević2022,

title = {Ptau nanoparticles supported by reduced graphene oxide as a highly active catalyst for hydrogen evolution},

author = {L. Rakočević and I. S. Simatović and A. Maksić and V. Rajić and S. Štrbac and I. Srejić},

url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-85122024529&doi=10.3390%2fcatal12010043&partnerID=40&md5=f9001f6ed4fbad293463a76d7dee375c},

doi = {10.3390/catal12010043},

year  = {2022},

date = {2022-01-01},

journal = {Catalysts},

volume = {12},

number = {1},

abstract = {PtAu nanoparticles spontaneously deposited on graphene support, PtAu/rGO, have shown remarkably high catalytic activity for hydrogen evolution reaction (HER) in sulfuric acid solution. SEM images of the PtAu/rGO electrode surface showed that Pt nanoparticles that are non-uniform in size occupy both the edges of previously deposited uniform Au nanoparticles and the edges of graphene support. XPS analysis showed that the atomic percentages of Au and Pt in PtAu/rGO were 0.6% and 0.3%, respectively. The atomic percentage of Au alone on previously prepared Au/rGO was 0.7%. Outstanding HER activity was achieved for the PtAu/rGO electrode, showing the initial potential close to the equilibrium potential for HER and a low Tafel slope of −38 mV/dec. This was confirmed by electrochemical impedance spectroscopy. The chronoamperometric measurement performed for 40 min for hydrogen evolution at a constant potential indicated good stability and durability of the PtAu/rGO electrode. © 2021 by the authors. Licensee MDPI, Basel, Switzerland.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Nikolić2022,

title = {Transesterification of Sunflower Oil in the Presence of the Cosolvent Assisted by Hydrodynamic Cavitation},

author = {I. Nikolić and J. Jovanović and B. Koturević and B. Adnadjević},

url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-85122385904&doi=10.1007%2fs12155-021-10387-w&partnerID=40&md5=3e80650c8726d3c68aaa2e2dc8b5007c},

doi = {10.1007/s12155-021-10387-w},

year  = {2022},

date = {2022-01-01},

journal = {Bioenergy Research},

abstract = {Combination of chemical treatment by cosolvent with hydrodynamic cavitation is a novel technique of intensification of alkali-catalyzed transesterification of sunflower oil with methanol. The paper investigated the effect of operating parameters such as reaction mixture inlet pressure (p1), methanol to oil molar ratio (M1), the concentration of catalyst (Cc), methanol to tetrahydrofuran (THF) molar ratio (M2), temperature (T), and a number of passes through the hydrodynamic cavitation reactor (n) of transesterification of sunflower oil in the presence of the cosolvent assisted by hydrodynamic cavitation (ACTC) on the triglyceride conversion (TC). ACTC was performed by a venturi-type cavitation reactor (VCR) of a given design. The effect of the operational parameters on the TC was investigated by the method of independent variation of the value of one operating parameter. The obtained results indicated that (a) at p1 ≥ 304.0 kPa TC increased from TC = 0 to TC = 98% following the rise in p1; (b) maximum TC = 95% was achieved at M1 = 3; (c) rise in M1 within range 3 ≤ M1 ≤ 9 led to a linear increase from TC = 95 to TC = 100%; (d) maximum TC = 95% was achieved at 1.0%wt ≤ Cc ≥ 1.1%wt; (e) maximum TC = 99% was achieved at M2 = 1.5; (f) TC linearly decreased from TC = 95 to TC = 88% with T rise from T = 20 to T = 55 °C; (g) the rise in n resulted in a linear increase of TC from TC = 94 (n = 1) to TC = 99% (n = 10); and (h) cavitation yield (CY) declines from CY = 0.528 (n = 1) to CY = 0.056 g/J (n = 10). © 2022, The Author(s), under exclusive licence to Springer Science+Business Media, LLC, part of Springer Nature.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Negrojević2022,

title = {Bray–Liebhafsky oscillatory reaction in a continuous-flow stirred tank reactor as the matrix system for determination of tyrosine},

author = {L. Negrojević and A. Lončar and J. Maksimović and S. Anić and Ž. Čupić and L. Kolar-Anić and N. Pejić},

url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-85122412741&doi=10.1007%2fs11144-021-02130-5&partnerID=40&md5=8115c1ccfed4bd65250dea3e3daf020b},

doi = {10.1007/s11144-021-02130-5},

year  = {2022},

date = {2022-01-01},

journal = {Reaction Kinetics, Mechanisms and Catalysis},

abstract = {A kinetic method for the determination of l-tyrosine (Tyr) by analyte pulse perturbation, caused by different amounts of Tyr, in the Bray–Liebhafsky (BL) oscillatory reaction realized in a continuous-flow stirred tank reactor, is proposed. For such purposes, the BL oscillating reaction was kept in a stable non-equilibrium stationary state close to the bifurcation point and was used as the matrix reaction system. Under optimum reaction conditions, the linear relationship between the kinetic parameters, ∆τ2 (the period between first two oscillations that appear after applied perturbation) as well as τend (the time elapsed between the perturbation of the BL reaction by Tyr and the termination of the oscillatory phase) and the Tyr concentrations is obtained over the ranges 1.1 × 10−6 − 9.2 × 10−6 mol L−1 and 1.1 × 10−6 − 1.4 × 10−5 mol L−1, with the limit of detections of 6.6 × 10−7 mol L−1 and 6.4 × 10−7 mol L−1. The described method that relies on a simple instrumental set-up, has been successfully applied to the determination of Tyr in a dietary supplement. Some aspects of the possible mechanism of Tyr action on the BL oscillator are discussed. © 2021, Akadémiai Kiadó, Budapest, Hungary.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Jocić2022b,

title = {Viscose-derived activated carbons as adsorbents for malathion, dimethoate, and chlorpyrifos—screening, trends, and analysis},

author = {A. Jocić and S. Breitenbach and I. A. Pašti and C. Unterweger and C. Fürst and T. Lazarević-Pašti},

url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-85123254291&doi=10.1007%2fs11356-022-18721-1&partnerID=40&md5=11ccedde5d997a89c9bcc90f0a614def},

doi = {10.1007/s11356-022-18721-1},

year  = {2022},

date = {2022-01-01},

journal = {Environmental Science and Pollution Research},

abstract = {The release and accumulation of pesticides in the environment require the development of novel sustainable technologies for their removal. While adsorption is a classical approach, the design of new materials with enhanced adsorption properties could rationalize the remediation routes and decrease potential risks for their non-target organisms, including humans. More importantly, the use of adsorbents and their synthesis should be implemented in a sustainable and environmentally friendly manner. In this contribution, we studied the adsorption of organophosphorus pesticides (OPs) dimethoate, malathion, and chlorpyrifos on viscose fiber–derived activated carbon fibers (ACFs). The most efficient adsorption was found for chlorpyrifos, followed by malathion and dimethoate, while material properties were correlated with OP uptake. These ACFs are extremely efficient for chlorpyrifos adsorption, with experimentally observed adsorption capacitances reaching 240 mg g−1. Detailed analysis suggests that chlorpyrifos is physisorbed on ACF surfaces and that increased surface hydrophilicity reduces the uptake. Studied ACFs have great potential for practical application. They can reduce OPs’ concentrations to such levels that no acute neurotoxic effects of the studied OPs in spiked tap water samples are seen, even for starting concentrations up to 104 times higher than the allowed ones. Finally, this study presents possible guidance for developing even more efficient and environmentally friendly adsorbents for chlorpyrifos, the most toxic among studied OPs. Graphical abstract: [Figure not available: see fulltext.]. © 2022, The Author(s), under exclusive licence to Springer-Verlag GmbH Germany, part of Springer Nature.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Dimic2022,

title = {Synthesis, Crystallographic, Quantum Chemical, Antitumor, and Molecular Docking/Dynamic Studies of 4-Hydroxycoumarin-Neurotransmitter Derivatives},

author = {D. S. Dimic and G. N. Kaluderovic and E. H. Avdovic and D. A. Milenkovic and M. N. Živanovic and I. Potocnák and E. Samolová and M. S. Dimitrijevic and L. Saso and Z. S. Markovic and J. M. Dimitric Markovic},

url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-85123425882&doi=10.3390%2fijms23021001&partnerID=40&md5=e0c2b9d4d4cdb7b3440d6d526483f476},

doi = {10.3390/ijms23021001},

year  = {2022},

date = {2022-01-01},

journal = {International Journal of Molecular Sciences},

volume = {23},

number = {2},

abstract = {In this contribution, four new compounds synthesized from 4-hydroxycoumarin and tyramine/octopamine/norepinephrine/3-methoxytyramine are characterized spectroscopically (IR and NMR), chromatographically (UHPLC-DAD), and structurally at the B3LYP/6-311++G*(d,p) level of theory. The crystal structure of the 4-hydroxycoumarin-octopamine derivative was solved and used as a starting geometry for structural optimization. Along with the previously obtained 4-hydroxycoumarin-dopamine derivative, the intramolecular interactions governing the stability of these compounds were quantified by NBO and QTAIM analyses. Condensed Fukui functions and the HOMO-LUMO gap were calculated and correlated with the number and position of OH groups in the structures. In vitro cytotoxicity experiments were performed to elucidate the possible antitumor activity of the tested substances. For this purpose, four cell lines were selected, namely human colon cancer (HCT-116), human adenocarcinoma (HeLa), human breast cancer (MDA-MB-231), and healthy human lung fibroblast (MRC-5) lines. A significant selectivity towards colorectal carcinoma cells was observed. Molecular docking and molecular dynamics studies with carbonic anhydrase, a prognostic factor in several cancers, complemented the experimental results. The calculated MD binding energies coincided well with the experimental activity, and indicated 4-hydroxycoumarin-dopamine and 4-hydroxycoumarin-3-methoxytyramine as the most active compounds. The ecotoxicology assessment proved that the obtained compounds have a low impact on the daphnia, fish, and green algae population. © 2022 by the authors.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Stanković2022,

title = {The kinetics analyses of isothermal dehydration of PDMAA hydrogel by application of dispersive kinetics model},

author = {B. Stanković},

url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-85126090199&doi=10.1007%2fs10973-022-11212-y&partnerID=40&md5=3a8079c4698ea11218c155eb1933823d},

doi = {10.1007/s10973-022-11212-y},

year  = {2022},

date = {2022-01-01},

journal = {Journal of Thermal Analysis and Calorimetry},

abstract = {The poly-N,N-dimethyl acrylamide (PDMAA) hydrogel was synthesized and its physicochemical properties were determined. The isothermal thermogravimetric curves of PDMAA hydrogel dehydration were measured at the five temperatures in the temperature range from 313 to 353 K. The apparent activation energy dependence on the dehydration degree was determined by Vyazovkin’s isoconversional method. The conversion curves were fitted by the commonly-used equations for the processes with nucleation-limited steps. It was found that all conversion curves can be completely described by the acceleratory model equation of the dispersive kinetics model based on the Maxwell–Boltzmann distribution of activation energies. The dependencies of model equation parameters (a and b), the rate constant, and the activation energy on dehydration time were determined for all investigated temperatures. During the dehydration, the state of absorbed water within the hydrogel is changed continuously, relaxation processes within the hydrogel become faster and thus, dehydration nuclei with a bigger critical radius are formed, resulting in a decrease in the activation energy. © 2022, Akadémiai Kiadó, Budapest, Hungary.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Petrusic2022,

title = {P3 latency as a biomarker for the complexity of migraine with aura: Event-related potential study},

author = {I. Petrusic and V. Jovanovic and V. Kovic and A. M. Savic},

url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-85127280355&doi=10.1177%2f03331024221090204&partnerID=40&md5=daafc0c6e20f47fa8b9e206fb74a46a8},

doi = {10.1177/03331024221090204},

year  = {2022},

date = {2022-01-01},

journal = {Cephalalgia},

abstract = {Background: This study aimed to compare the P3 component between patients who have migraines with aura and healthy subjects, and to compare different subtypes of migraine with aura relative to the complexity of migraine aura. Methods: Average Migraine Aura Complexity Score was calculated for each MwA patient. Visual oddball paradigm was used to elicit the P3 component. P3 amplitudes and latencies elicited from frequent and rare stimuli, as well as from difference wave, were compared with healthy subjects. Subsequently, subtypes of migraine with aura were compared and Average Migraine Aura Complexity Score was used to explore the connection between features of the P3 and complexity of migraine with aura. Results: 37 patients who have migraine with aura (16 with simple aura and 21 with complex aura) patients and 28 healthy subjects were studied. Patients who have migraine with aura had significantly prolonged latencies compared to healthy subjects (411 ± 39 ms vs 372 ± 34 ms, p < 0.001) relative to a rare condition. Patients who have complex aura significantly differs from patients who have simple aura (427 ± 34 ms vs 389 ± 35 ms},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Jelić2022,

title = {Thermal stability and antimicrobial properties of pure and modified pyrophyllite (PYRO/Ag) clay},

author = {D. Jelić and J. Todorović and M. Saletović and A. Šmitran and S. Mentus},

url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-85127598311&doi=10.1007%2fs10973-022-11303-w&partnerID=40&md5=dfdf5a209836bb45f02f10b5c0ca04df},

doi = {10.1007/s10973-022-11303-w},

year  = {2022},

date = {2022-01-01},

journal = {Journal of Thermal Analysis and Calorimetry},

abstract = {Clays, inorganic materials with layered crystal structure, are widely used as a pharmaceutical excipients and active substances. The pyrophyllite, Al2Si4O10(OH)2, is an aluminosilicate mineral, that together with talc belongs to a specific sub-clay group. In this study, we examined some aspects of the use of pyrrophylite as a talc substitute. In this study, two pyrophyllite modifications have been investigated: the original pure pyrophyllite (labeled as PYRO), and that modified by incorporation of nanodispersed silver (labeled as PYRO/Ag). For pyrophyllite application in medicine, its thermal stability is of great importance. As an accelerated study of thermal stability, we employed simultaneous thermogravimetry and differential thermal analysis (TG/DTA) methods in dynamic (non-isothermal) regime in inert (N2) atmosphere. Pyrophyllite clay decomposition has been proved to proceed in two steps: moisture removal (I stage) and dehydroxilation (II stage). It must be stressed that these two degradation stages are not strictly separated. The kinetic parameters of decomposition reactions were examined by both isoconversional and model-fitting analytical procedures. The isoconversional Friedman model amounted activation energy (Ea) value on 65 kJ mol−1 and 214 kJ mol−1 for vaporization and dehydroxilation process, respectively. Fitting procedure revealed that vaporization process is of the n-th order (with activation energy, frequency factor and reaction order Ea = 66.6 kJ mol−1},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Liu2022,

title = {Carbodiphosphorane-Stabilized Parent Dioxophosphorane: A Valuable Synthetic HO2P Source},

author = {Z. Liu and A. I. Mckay and L. Zhao and C. M. Forsyth and V. Jevtović and M. Petković and G. Frenking and D. Vidović},

url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-85128825682&doi=10.1021%2fjacs.2c00936&partnerID=40&md5=7f1a88df3d35b2fdbb192f500f7641da},

doi = {10.1021/jacs.2c00936},

year  = {2022},

date = {2022-01-01},

journal = {Journal of the American Chemical Society},

abstract = {Introducing a small phosphorus-based fragment into other molecular entities via, for example, phosphorylation/phosphonylation is an important process in synthetic chemistry. One of the approaches to achieve this is by trapping and subsequently releasing extremely reactive phosphorus-based molecules such as dioxophosphoranes. In this work, electron-rich hexaphenylcarbodiphosphorane (CDP) was used to stabilize the least thermodynamically favorable isomer of HO2P to yield monomeric CDP·PHO2. The title compound was observed to be a quite versatile phosphonylating agent; that is, it showed a great ability to transfer, for the first time, the HPO2 fragment to a number of substrates such as alcohols, amines, carboxylic acids, and water. Several phosphorous-based compounds that were generated using this synthetic approach were also isolated and characterized for the first time. According to the initial computational studies, the addition-elimination pathway was significantly more favorable than the corresponding elimination-addition route for "delivering"the HO2P unit in these reactions. ©},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Shobana2022b,

title = {Structural, spectroscopic (IR, Raman, and NMR), quantum chemical, and molecular docking analysis of (E)-2-(2,5-dimethoxybenzylidene)hydrazinecarbothioamide and its dimers},

author = {D. Shobana and S. Sudha and D. Ramarajan and N. Ristivojević and A. Rakić and D. Dimić},

url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-85113281194&doi=10.1016%2fj.molstruc.2021.131277&partnerID=40&md5=0717d1bc9b0c009cc8227b7a2b4aeb1d},

doi = {10.1016/j.molstruc.2021.131277},

year  = {2022},

date = {2022-01-01},

journal = {Journal of Molecular Structure},

volume = {1247},

abstract = {Thiosemicarbazides are an important class of compounds with pronounced biological activities. In this contribution, the crystallographic structure of (E)-2-(2,5-dimethoxybenzylidene)hydrazinecarbothioamide (DBH) was described, and further spectroscopic studies (IR, Raman, 1H, and 13C NMR) studies were performed. Several density functional theory functionals (B3LYP, CAM-B3LYP, APFD, PBEPBE, M05-2X, and M06-2X) in conjunction with 6-311++G(d,p) were applied for the optimization of the structure. The highest resemblance to the crystallographic structure was obtained for structure optimized at M05-2X/6-311++G(d,p) level of theory. This structure was further used for the prediction of IR, Raman, and NMR spectra. The detailed vibrational and NMR analysis, with the most prominent bands assigned, proved that the experimental and theoretical spectra match well and that the obtained level of theory was suitable for the description of structure. Special emphasis was put on the analysis of dimers of DBH and water/DMSO-DBH structures to examine specific interactions. Natural Bond Orbital (NBO) and Quantum Atoms in Molecules (QTAIM) theories were applied for the quantification of the strength of these interactions. The most active positions were outlined through the calculation of the Fukui functions. A molecular docking study of DBH was performed towards Polo-like Kinase 1 (PLK1) to investigate the potential antitumor activity and the results were compared to volasertib. Specific interactions and binding affinities of monomers and dimers of DBH were discussed. © 2021 Elsevier B.V.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Trtica2022,

title = {TEA CO2 Laser – Polymethyl Methacrylate Interaction: LIBS Hydrogen Analysis},

author = {M. Trtica and M. Kuzmanovic and J. Savovic and D. Rankovic},

url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-85116527433&doi=10.1016%2fj.apsusc.2021.151424&partnerID=40&md5=b3945efddf1e05e8b4ce880fe61aa515},

doi = {10.1016/j.apsusc.2021.151424},

year  = {2022},

date = {2022-01-01},

journal = {Applied Surface Science},

volume = {572},

abstract = {The interaction of a Transversely Excited Atmospheric (TEA) CO2 laser with a polymer polymethyl methacrylate (PMMA) sample in a vacuum ambiance was studied. The main goal was to demonstrate the feasibility of laser-induced breakdown spectroscopy (LIBS) to detect hydrogen. The generation of plasma over the PMMA surface, using a low laser intensity of ∼ 48 MW/cm2 and fluence of ∼ 16.5 J/cm2, required the application of a metal sub-target. Besides hydrogen, the recorded spectra were dominated by atomic lines of carbon and oxygen and band emission of the C2 and CN molecules. The electron number density and temperature (ionic, vibrational, and rotational) were evaluated to characterize the laser-induced plasma. In addition, PMMA micro-damages (diameter ∼ 45 µm) created by a multipulse laser ablation could find potential applications in sensor technologies. © 2021 Elsevier B.V.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Čupić20223,

title = {Oscillatory carbonylation of poly(ethylene glycol)methyl ether acetylene. Improved model of reaction mechanism},

author = {Ž. Čupić and S. Maćešić and S. Anić and L. Kolar-Anić and A. Ivanović-Šašić and K. Novakovic},

url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-85122670786&doi=10.1007%2fs11144-021-02148-9&partnerID=40&md5=bcaa10c0f8d1471eb484e18694c07a87},

doi = {10.1007/s11144-021-02148-9},

year  = {2022},

date = {2022-01-01},

journal = {Reaction Kinetics, Mechanisms and Catalysis},

volume = {135},

number = {1},

pages = {3-14},

abstract = {The study presents a mathematical model of Bruk Temkin-Gorodsky Novakovic (BT-GN) reaction system employing palladium-catalyzed oscillatory carbonylation reaction of mono alkyne-terminated poly(ethylene glycol) methyl ether. The proposed model advances simulation capabilities of this particular chemical oscillator but also BT-GN reactions in general. The model was verified using experimental data where good agreement is achieved and existence of complex pH oscillations like burst oscillations was matched. Furthermore, the model was used to predict reaction conditions capable of producing further complexities and initial conditions that would lead to desired period of pH oscillations. Having such a powerful tool, enhances our capabilities to study and further develop BT-GN oscillators with a reduced experimental effort. © 2022, Akadémiai Kiadó, Budapest, Hungary.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Milojević-Rakić2022265,

title = {MFI, BEA and FAU zeolite scavenging role in neonicotinoids and radical species elimination},

author = {M. Milojević-Rakić and D. Popadić and A. Janošević Ležaić and A. Jevremović and B. Nedić Vasiljević and S. Uskoković-Marković and D. Bajuk-Bogdanović},

url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-85125211909&doi=10.1039%2fd1em00437a&partnerID=40&md5=3b7d2c4f66a95446b63e39a86839c5c1},

doi = {10.1039/d1em00437a},

year  = {2022},

date = {2022-01-01},

journal = {Environmental Science: Processes and Impacts},

volume = {24},

number = {2},

pages = {265-276},

abstract = {Ecotoxicity caused by neonicotinoid pesticides is largely due to oxidative stress on non-target species. Due to the fact that reactive radical species reach the environment, materials intended for pesticide removal should be applicable for the simultaneous removal of reactive radicals, as well. This work uses the spectroscopic, adsorptive and antioxidant responses from MFI, FAU and BEA zeolites as descriptors of their potential environmental importance. Different network structures and Si/Al ratios were correlated with excellent zeolite adsorption properties, as over 200 mg g-1 of investigated neonicotinoids, acetamiprid and imidacloprid, was achieved in one cycle. Additionally, after two regeneration steps, over 450 mg g-1 adsorbed pesticides were retained, in three adsorption cycles. Overall the best results were detected for the FAU zeotype in both tested applications, insecticide adsorption and radical-scavenging performance, with and without insecticides present. The proposed mechanism for adsorption relies on kinetic investigation, isotherm modelling and spectroscopic post-adsorption analysis and targets zeolite hydroxyl/siloxane groups as active sites for insecticide adsorption via hydrogen bonding. Neat, well-defined zeolite structures enable their prospective application in ecotoxic species removal. This journal is © The Royal Society of Chemistry.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Pagnacco2022,

title = {Spontaneous Symmetry Breaking: The Case of Crazy Clock and Beyond},

author = {M. C. Pagnacco and J. P. Maksimović and M. Daković and B. Bokic and S. R. Mouchet and T. Verbiest and Y. Caudano and B. Kolaric},

url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-85125323605&doi=10.3390%2fsym14020413&partnerID=40&md5=d762fe5b802c2a6db122d689491b7164},

doi = {10.3390/sym14020413},

year  = {2022},

date = {2022-01-01},

journal = {Symmetry},

volume = {14},

number = {2},

abstract = {In this work, we describe the crazy-clock phenomenon involving the state I (low iodide and iodine concentration) to state II (high iodide and iodine concentration with new iodine phase) transition after a Briggs–Rauscher (BR) oscillatory process. While the BR crazy-clock phenomenon is known, this is the first time that crazy-clock behavior is linked and explained with the symmetry-breaking phenomenon, highlighting the entire process in a novel way. The presented phenomenon has been thoroughly investigated by running more than 60 experiments, and evaluated by using statistical cluster K-means analysis. The mixing rate, as well as the magnetic bar shape and dimensions, have a strong influence on the transition appearance. Although the transition for both mixing and no-mixing conditions are taking place completely randomly, by using statistical cluster analysis we obtain different numbers of clusters (showing the time-domains where the transition is more likely to occur). In the case of stirring, clusters are more compact and separated, revealed new hidden details regarding the chemical dynamics of nonlinear processes. The significance of the presented results is beyond oscillatory reaction kinetics since the described example belongs to the small class of chemical systems that shows intrinsic randomness in their response and it might be considered as a real example of a classical liquid random number generator. © 2022 by the authors. Licensee MDPI, Basel, Switzerland.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Rafailović20224352,

title = {New Insights into the Metallization of Graphene-Supported Composite Materials-from 3D Cu-Grown Structures to Free-Standing Electrodeposited Porous Ni Foils},

author = {L. D. Rafailović and A. Z. Jovanović and S. J. Gutić and J. Wehr and C. Rentenberger and T. L. Trišović and I. A. Pašti},

url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-85124163059&doi=10.1021%2facsomega.1c06145&partnerID=40&md5=e258da654fe32becb3e24bedcc4a5d77},

doi = {10.1021/acsomega.1c06145},

year  = {2022},

date = {2022-01-01},

journal = {ACS Omega},

volume = {7},

number = {5},

pages = {4352-4362},

abstract = {The conductivity and the state of the surface of supports are of vital importance for metallization via electrodeposition. In this study, we show that the metallization of a carbon fiber-reinforced polymer (CFRP) can be carried out directly if the intermediate graphene oxide (GO) layer is chemically reduced on the CFRP surface. Notably, this approach utilizing only the chemically reduced GO as a conductive support allows us to obtain insights into the interaction of rGO and the electrodeposited metal. Our study reveals that under the same contact current experimental conditions, the electrodeposition of Cu and Ni on rGO follows significantly different deposition modes, resulting in the formation of three-dimensional (3D) and free-standing metallic foils, respectively. Considering that Ni adsorption energy is larger than Ni cohesive energy, it is expected that the adhesion of Ni on rGO@CFRP is enhanced compared to Cu. In contrast, the adhesion of deposited Ni is reduced, suggesting diffusion of H+ between rGO and CFRP, which promotes the hydrogen evolution reaction (HER) and results in the formation of free-standing Ni foils. We ascribe this phenomenon to the unique properties of rGO and the nature of Cu and Ni deposition from electrolytic baths. In the latter, the high adsorption energy of Ni on defective rGO along with HER is the key factor for the formation of the porous layer and free-standing foils. © 2022 The Authors. Published by American Chemical Society.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Pavković20223958,

title = {Proton leap: Shuttling of protons onto benzonitrile},

author = {N. Pavković and B. Milovanović and A. Stanojević and M. Etinski and M. Petković},

url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-85124443029&doi=10.1039%2fd1cp04338b&partnerID=40&md5=ccaf6e2e750c2dbb7a4961b04362706c},

doi = {10.1039/d1cp04338b},

year  = {2022},

date = {2022-01-01},

journal = {Physical Chemistry Chemical Physics},

volume = {24},

number = {6},

pages = {3958-3969},

abstract = {The detailed description of chemical transformations in the interstellar medium allows deciphering the origin of a number of small and medium-sized organic molecules. We present density functional theory analysis of proton transfer from the trihydrogen cation and the ethenium cation to benzonitrile, a recently discovered species in the Taurus Molecular Cloud 1. Detailed energy transformations along the reaction paths were analyzed using the interacting quantum atoms methodology, which elucidated how the proton carrier influences the lightness to deliver the proton to benzonitrile's nitrogen atom. The proton carriers' deformation energy represents the largest destabilizing effect, whereas a proton's promotion energy, the benzonitrile-proton Coulomb attraction, as well as non-classical benzonitrile-proton and carrier-proton interaction are the dominant stabilizing energy components. As two ion-molecule reactions proceed without energy barriers, rate constants were estimated using the classical capture theory and were found to be an order of magnitude larger for the reaction with the trihydrogen cation compared to that with the ethenium cation (∼10-8 and 10-9 cm3 s-1, respectively). These results were obtained both with quantum chemical and ab initio molecular dynamics simulations (the latter performed at 10 K and 100 K), confirming that up to 100 K both systems choose energetically undemanding routes by tracking the corresponding minimum energy paths. A concept of a turning point is introduced, which is an equivalent to the transition state in barrierless reactions. © the Owner Societies.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}