TY  - JOUR
AU  - Đurđić, Slađana
AU  - Vlahović, Filip
AU  - Ognjanović, Miloš
AU  - Gemeiner, Pavol
AU  - Sarakhman, Olha
AU  - Stanković, Vesna
AU  - Mutić, Jelena
AU  - Stanković, Dalibor
AU  - Švorc, Lubomír
PY  - 2024
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/7424
AB  - In the present work, a nanocomposite, based on embedding Co-doped CeO2 nanoparticles into graphitic carbon nitride (g-C3N4), was applied to functionalize commercial glassy carbon paste. This is the first application of the electrochemical sensor, developed through the proposed procedure, in electrochemical sensing. The sensor was utilized for the electrochemical determination of organophosphate pesticide fenitrothion (FNT). Cyclic voltammetry identified reversible oxidation of FNT (oxidation at 0.18 V and reduction at 0.13 V) and additional reduction at 0.62 V vs. Ag/AgCl in HCl solution (pH =1). Theoretical calculations were carried out to model and elucidate experimentally observed redox processes. Special attention was devoted to modeling experimental conditions, and based on the obtained results, a detailed redox mechanism of the investigated analyte was proposed. This represents the first complete and unambiguous elucidation of the FNT redox mechanism, supported by joined experimental and theoretical data. Square wave voltammetry (SWV) was utilized for quantification, whereby the FNT oxidation peak was chosen for monitoring the analyte concentration. The developed sensor provided a nanomolar detection limit (3.2 nmol L 1), a wide linear concentration range (from 0.01 to 13.7 μmol L 1), and good precision, repeatability, and selectivity towards FNT. Practical application possibility was explored by testing the sensor performance for examining tap water and apple samples. Recovery tests, conducted during the FNT-spiked sample assays, showed a great application capability of the developed sensor for real-time monitoring of FNT traces in environmental samples.
PB  - Elsevier
T2  - Science of The Total Environment
T1  - Nano-size cobalt-doped cerium oxide particles embedded into graphitic carbon nitride for enhanced electrochemical sensing of insecticide fenitrothion in environmental samples: An experimental study with the theoretical elucidation of redox events
VL  - 909
SP  - 168483
DO  - 10.1016/j.scitotenv.2023.168483
ER  - 

@article{
author = "Đurđić, Slađana and Vlahović, Filip and Ognjanović, Miloš and Gemeiner, Pavol and Sarakhman, Olha and Stanković, Vesna and Mutić, Jelena and Stanković, Dalibor and Švorc, Lubomír",
year = "2024",
abstract = "In the present work, a nanocomposite, based on embedding Co-doped CeO2 nanoparticles into graphitic carbon nitride (g-C3N4), was applied to functionalize commercial glassy carbon paste. This is the first application of the electrochemical sensor, developed through the proposed procedure, in electrochemical sensing. The sensor was utilized for the electrochemical determination of organophosphate pesticide fenitrothion (FNT). Cyclic voltammetry identified reversible oxidation of FNT (oxidation at 0.18 V and reduction at 0.13 V) and additional reduction at 0.62 V vs. Ag/AgCl in HCl solution (pH =1). Theoretical calculations were carried out to model and elucidate experimentally observed redox processes. Special attention was devoted to modeling experimental conditions, and based on the obtained results, a detailed redox mechanism of the investigated analyte was proposed. This represents the first complete and unambiguous elucidation of the FNT redox mechanism, supported by joined experimental and theoretical data. Square wave voltammetry (SWV) was utilized for quantification, whereby the FNT oxidation peak was chosen for monitoring the analyte concentration. The developed sensor provided a nanomolar detection limit (3.2 nmol L 1), a wide linear concentration range (from 0.01 to 13.7 μmol L 1), and good precision, repeatability, and selectivity towards FNT. Practical application possibility was explored by testing the sensor performance for examining tap water and apple samples. Recovery tests, conducted during the FNT-spiked sample assays, showed a great application capability of the developed sensor for real-time monitoring of FNT traces in environmental samples.",
publisher = "Elsevier",
journal = "Science of The Total Environment",
title = "Nano-size cobalt-doped cerium oxide particles embedded into graphitic carbon nitride for enhanced electrochemical sensing of insecticide fenitrothion in environmental samples: An experimental study with the theoretical elucidation of redox events",
volume = "909",
pages = "168483",
doi = "10.1016/j.scitotenv.2023.168483"
}

Đurđić, S., Vlahović, F., Ognjanović, M., Gemeiner, P., Sarakhman, O., Stanković, V., Mutić, J., Stanković, D.,& Švorc, L.. (2024). Nano-size cobalt-doped cerium oxide particles embedded into graphitic carbon nitride for enhanced electrochemical sensing of insecticide fenitrothion in environmental samples: An experimental study with the theoretical elucidation of redox events. in Science of The Total Environment
Elsevier., 909, 168483.
https://doi.org/10.1016/j.scitotenv.2023.168483

Đurđić S, Vlahović F, Ognjanović M, Gemeiner P, Sarakhman O, Stanković V, Mutić J, Stanković D, Švorc L. Nano-size cobalt-doped cerium oxide particles embedded into graphitic carbon nitride for enhanced electrochemical sensing of insecticide fenitrothion in environmental samples: An experimental study with the theoretical elucidation of redox events. in Science of The Total Environment. 2024;909:168483.
doi:10.1016/j.scitotenv.2023.168483 .

Đurđić, Slađana, Vlahović, Filip, Ognjanović, Miloš, Gemeiner, Pavol, Sarakhman, Olha, Stanković, Vesna, Mutić, Jelena, Stanković, Dalibor, Švorc, Lubomír, "Nano-size cobalt-doped cerium oxide particles embedded into graphitic carbon nitride for enhanced electrochemical sensing of insecticide fenitrothion in environmental samples: An experimental study with the theoretical elucidation of redox events" in Science of The Total Environment, 909 (2024):168483,
https://doi.org/10.1016/j.scitotenv.2023.168483 . .

TY  - JOUR
AU  - Vlahović, Filip
AU  - Ognjanović, Miloš
AU  - Đurđić, Slađana
AU  - Kukuzar, Andrej
AU  - Antić, Bratislav
AU  - Dojčinović, Biljana
AU  - Stanković, Dalibor
PY  - 2023
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/6361
AB  - We have set-up an electrochemical advanced oxidation process for ethidium bromide (1), based on the Eu-doped MnWO4 (Eu:MnWO4), obtained through a template-driven synthesis, along with developing a suitable monitoring method. Under galvanostatic conditions, Eu:MnWO4-coated graphite electrode serves as anode, applicable for removal of 1. To go further and augment the catalytic method, we have applied a modified carbon paste electrode for the monitoring of 1 with the limit of detection (LOD) of 54 nM. Enhancement of the hydrogen evolution reaction is an indication of electrocatalytic properties of the material, whereby developed method emerges as a candidate for straightforward application in electrochemical advanced oxidation processes (EAOPs). We have enriched experimental data with theoretical insights, provided by Density Functional Theory (DFT), and proposed oxidation mechanism of 1. Based on obtained results, we propose the new nanomaterial as a potent electrochemical modifier, suitable for catalytic treatment and process monitoring of the 1-polluted waters.
PB  - Elsevier
T2  - Applied Catalysis B: Environmental
T1  - Design of an ethidium bromide control circuit supported by deep theoretical insight
VL  - 334
IS  - 122819
DO  - 10.1016/j.apcatb.2023.122819
ER  - 

@article{
author = "Vlahović, Filip and Ognjanović, Miloš and Đurđić, Slađana and Kukuzar, Andrej and Antić, Bratislav and Dojčinović, Biljana and Stanković, Dalibor",
year = "2023",
abstract = "We have set-up an electrochemical advanced oxidation process for ethidium bromide (1), based on the Eu-doped MnWO4 (Eu:MnWO4), obtained through a template-driven synthesis, along with developing a suitable monitoring method. Under galvanostatic conditions, Eu:MnWO4-coated graphite electrode serves as anode, applicable for removal of 1. To go further and augment the catalytic method, we have applied a modified carbon paste electrode for the monitoring of 1 with the limit of detection (LOD) of 54 nM. Enhancement of the hydrogen evolution reaction is an indication of electrocatalytic properties of the material, whereby developed method emerges as a candidate for straightforward application in electrochemical advanced oxidation processes (EAOPs). We have enriched experimental data with theoretical insights, provided by Density Functional Theory (DFT), and proposed oxidation mechanism of 1. Based on obtained results, we propose the new nanomaterial as a potent electrochemical modifier, suitable for catalytic treatment and process monitoring of the 1-polluted waters.",
publisher = "Elsevier",
journal = "Applied Catalysis B: Environmental",
title = "Design of an ethidium bromide control circuit supported by deep theoretical insight",
volume = "334",
number = "122819",
doi = "10.1016/j.apcatb.2023.122819"
}

Vlahović, F., Ognjanović, M., Đurđić, S., Kukuzar, A., Antić, B., Dojčinović, B.,& Stanković, D.. (2023). Design of an ethidium bromide control circuit supported by deep theoretical insight. in Applied Catalysis B: Environmental
Elsevier., 334(122819).
https://doi.org/10.1016/j.apcatb.2023.122819

Vlahović F, Ognjanović M, Đurđić S, Kukuzar A, Antić B, Dojčinović B, Stanković D. Design of an ethidium bromide control circuit supported by deep theoretical insight. in Applied Catalysis B: Environmental. 2023;334(122819).
doi:10.1016/j.apcatb.2023.122819 .

Vlahović, Filip, Ognjanović, Miloš, Đurđić, Slađana, Kukuzar, Andrej, Antić, Bratislav, Dojčinović, Biljana, Stanković, Dalibor, "Design of an ethidium bromide control circuit supported by deep theoretical insight" in Applied Catalysis B: Environmental, 334, no. 122819 (2023),
https://doi.org/10.1016/j.apcatb.2023.122819 . .

TY  - JOUR
AU  - Knežević, Sara
AU  - Terzić-Jovanović, Nataša
AU  - Vlahović, Filip
AU  - Ajdačić, Vladimir
AU  - Costache, Vlad
AU  - Vidić, Jasmina
AU  - Opsenica, Igor
AU  - Stanković, Dalibor
PY  - 2023
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/7175
AB  - Covalent organic frameworks (COFs) are emerging as promising sensing materials due to their controllable structure and function properties, as well as excellent physicochemical characteristics. Here, specific interactions between a triazine-based COF and a mass-used herbicide – glyphosate (GLY) have been utilized to design a disposable sensing platform for GLY detection. This herbicide has been extensively used for decades, however, its harmful environmental impact and toxicity to humans have been recently proven, conditioning the necessity for the strict control and monitoring of its use and its presence in soil, water, and food. Glyphosate is an organophosphorus compound, and its detection in complex matrices usually requires laborious pretreatment. Here, we developed a direct, miniaturized, robust, and green approach for disposable electrochemical sensing of glyphosate, utilizing COF's ability to selectively capture and concentrate negatively charged glyphosate molecules inside its nanopores. This process generates the concentration gradient of GLY, accelerating its diffusion towards the electrode surface. Simultaneously, specific COF-glyphosate binding catalyses the oxidative cleavage of the C–P bond and, together with pore nanoconfinement, enables sensitive glyphosate detection. Detailed sensing principles and selectiveness were scrutinized using DFT-based modelling. The proposed electrochemical method has a linear working range from 0.1 μM to 10 μM, a low limit of detection of 96 nM, and a limit of quantification of 320 nM. The elaborated sensing approach is viable for use in real sample matrices and tested for GLY determination in soil and water samples, without pretreatment, preparation, or purification. The results showed the practical usefulness of the sensor in the real sample analysis and suggested its suitability for possible out-of-laboratory sensing.
PB  - Elsevier
T2  - Chemosphere
T1  - Direct glyphosate soil monitoring at the triazine-based covalent organic framework with the theoretical study of sensing principle
VL  - 341
SP  - 139930
DO  - 10.1016/j.chemosphere.2023.139930
ER  - 

@article{
author = "Knežević, Sara and Terzić-Jovanović, Nataša and Vlahović, Filip and Ajdačić, Vladimir and Costache, Vlad and Vidić, Jasmina and Opsenica, Igor and Stanković, Dalibor",
year = "2023",
abstract = "Covalent organic frameworks (COFs) are emerging as promising sensing materials due to their controllable structure and function properties, as well as excellent physicochemical characteristics. Here, specific interactions between a triazine-based COF and a mass-used herbicide – glyphosate (GLY) have been utilized to design a disposable sensing platform for GLY detection. This herbicide has been extensively used for decades, however, its harmful environmental impact and toxicity to humans have been recently proven, conditioning the necessity for the strict control and monitoring of its use and its presence in soil, water, and food. Glyphosate is an organophosphorus compound, and its detection in complex matrices usually requires laborious pretreatment. Here, we developed a direct, miniaturized, robust, and green approach for disposable electrochemical sensing of glyphosate, utilizing COF's ability to selectively capture and concentrate negatively charged glyphosate molecules inside its nanopores. This process generates the concentration gradient of GLY, accelerating its diffusion towards the electrode surface. Simultaneously, specific COF-glyphosate binding catalyses the oxidative cleavage of the C–P bond and, together with pore nanoconfinement, enables sensitive glyphosate detection. Detailed sensing principles and selectiveness were scrutinized using DFT-based modelling. The proposed electrochemical method has a linear working range from 0.1 μM to 10 μM, a low limit of detection of 96 nM, and a limit of quantification of 320 nM. The elaborated sensing approach is viable for use in real sample matrices and tested for GLY determination in soil and water samples, without pretreatment, preparation, or purification. The results showed the practical usefulness of the sensor in the real sample analysis and suggested its suitability for possible out-of-laboratory sensing.",
publisher = "Elsevier",
journal = "Chemosphere",
title = "Direct glyphosate soil monitoring at the triazine-based covalent organic framework with the theoretical study of sensing principle",
volume = "341",
pages = "139930",
doi = "10.1016/j.chemosphere.2023.139930"
}

Knežević, S., Terzić-Jovanović, N., Vlahović, F., Ajdačić, V., Costache, V., Vidić, J., Opsenica, I.,& Stanković, D.. (2023). Direct glyphosate soil monitoring at the triazine-based covalent organic framework with the theoretical study of sensing principle. in Chemosphere
Elsevier., 341, 139930.
https://doi.org/10.1016/j.chemosphere.2023.139930

Knežević S, Terzić-Jovanović N, Vlahović F, Ajdačić V, Costache V, Vidić J, Opsenica I, Stanković D. Direct glyphosate soil monitoring at the triazine-based covalent organic framework with the theoretical study of sensing principle. in Chemosphere. 2023;341:139930.
doi:10.1016/j.chemosphere.2023.139930 .

Knežević, Sara, Terzić-Jovanović, Nataša, Vlahović, Filip, Ajdačić, Vladimir, Costache, Vlad, Vidić, Jasmina, Opsenica, Igor, Stanković, Dalibor, "Direct glyphosate soil monitoring at the triazine-based covalent organic framework with the theoretical study of sensing principle" in Chemosphere, 341 (2023):139930,
https://doi.org/10.1016/j.chemosphere.2023.139930 . .

TY  - JOUR
AU  - Jovanović, Miloš
AU  - Jovanović, Predrag
AU  - Tasić, Gordana
AU  - Simić, Milena R.
AU  - Maslak, Veselin
AU  - Rakić, Srđan
AU  - Rodić, Marko
AU  - Vlahović, Filip
AU  - Petković, Miloš
AU  - Savić, Vladimir
PY  - 2023
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/7166
AB  - Enallenylamideshave been utilizedforthe synthesisof heterobicycle[4.2.0]octanederiva-tives via Ir/hν promoted[2+2] cycloadditionreaction.The reactionspecificallytargets the distaldoublebond of the allene moiety, and resultsin theexclusiveformationof thetransproduct.Theprocessis conductedat room temperatureand underan inert atmosphere.An extensivestudy on thesubstituentpropensitiesduringthe cycloadditionstep revealedvariableeffects.Electron-withdrawinggroupsconjugatedwith the doublebond participat-ing in the cycloadditioneither hinderedthe processor reducedits yield. Conversely, electron-donatingsubstituentsenhancedthe efficiency, resultinginproductyields rangingfrom 60% to 88%. Our studyalso demonstratedthe influenceof protectinggroupson the reactionpathway.
PB  - John Wiley and Sons Inc
T2  - Advanced Synthesis and Catalysis
T1  - Regio‐ and Stereoselective, Intramolecular [2+2] Cycloaddition of Allenes, Promoted by Visible Light Photocatalysis
VL  - 365
IS  - 15
SP  - 2516
EP  - 2523
DO  - 10.1002/adsc.202300301
ER  - 

@article{
author = "Jovanović, Miloš and Jovanović, Predrag and Tasić, Gordana and Simić, Milena R. and Maslak, Veselin and Rakić, Srđan and Rodić, Marko and Vlahović, Filip and Petković, Miloš and Savić, Vladimir",
year = "2023",
abstract = "Enallenylamideshave been utilizedforthe synthesisof heterobicycle[4.2.0]octanederiva-tives via Ir/hν promoted[2+2] cycloadditionreaction.The reactionspecificallytargets the distaldoublebond of the allene moiety, and resultsin theexclusiveformationof thetransproduct.Theprocessis conductedat room temperatureand underan inert atmosphere.An extensivestudy on thesubstituentpropensitiesduringthe cycloadditionstep revealedvariableeffects.Electron-withdrawinggroupsconjugatedwith the doublebond participat-ing in the cycloadditioneither hinderedthe processor reducedits yield. Conversely, electron-donatingsubstituentsenhancedthe efficiency, resultinginproductyields rangingfrom 60% to 88%. Our studyalso demonstratedthe influenceof protectinggroupson the reactionpathway.",
publisher = "John Wiley and Sons Inc",
journal = "Advanced Synthesis and Catalysis",
title = "Regio‐ and Stereoselective, Intramolecular [2+2] Cycloaddition of Allenes, Promoted by Visible Light Photocatalysis",
volume = "365",
number = "15",
pages = "2516-2523",
doi = "10.1002/adsc.202300301"
}

Jovanović, M., Jovanović, P., Tasić, G., Simić, M. R., Maslak, V., Rakić, S., Rodić, M., Vlahović, F., Petković, M.,& Savić, V.. (2023). Regio‐ and Stereoselective, Intramolecular [2+2] Cycloaddition of Allenes, Promoted by Visible Light Photocatalysis. in Advanced Synthesis and Catalysis
John Wiley and Sons Inc., 365(15), 2516-2523.
https://doi.org/10.1002/adsc.202300301

Jovanović M, Jovanović P, Tasić G, Simić MR, Maslak V, Rakić S, Rodić M, Vlahović F, Petković M, Savić V. Regio‐ and Stereoselective, Intramolecular [2+2] Cycloaddition of Allenes, Promoted by Visible Light Photocatalysis. in Advanced Synthesis and Catalysis. 2023;365(15):2516-2523.
doi:10.1002/adsc.202300301 .

Jovanović, Miloš, Jovanović, Predrag, Tasić, Gordana, Simić, Milena R., Maslak, Veselin, Rakić, Srđan, Rodić, Marko, Vlahović, Filip, Petković, Miloš, Savić, Vladimir, "Regio‐ and Stereoselective, Intramolecular [2+2] Cycloaddition of Allenes, Promoted by Visible Light Photocatalysis" in Advanced Synthesis and Catalysis, 365, no. 15 (2023):2516-2523,
https://doi.org/10.1002/adsc.202300301 . .

TY  - JOUR
AU  - Mijajlović, Aleksandar
AU  - Ognjanović, Miloš
AU  - Manojlović, Dragan
AU  - Vlahović, Filip
AU  - Ðurđić, Slađana
AU  - Stanković, Vesna
AU  - Stanković, Dalibor
PY  - 2023
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/5694
AB  - There are ten million people in the world who have Parkinson’s disease. The most potent medicine for Parkinson’s disease is levodopa (L-DOPA). However, long-term consumption of L-DOPA leads to the appearance of side effects, as a result of which the control and monitoring of its concentrations are of great importance. In this work, we have designed a new electrochemical sensor for detecting L-DOPA using a carbon paste electrode (CPE) modified with Eu2O3@Cr2O3 composite nanoparticles. Rare earth elements, including Eu, are increasingly used to design new electrode nanocomposites with enhanced electrocatalytic properties. Europium has been considered a significant lanthanide element with greater redox reaction behavior. We conducted a hydrothermal synthesis of Eu2O3@Cr2O3 and, for the first time, the acquired nanoparticles were used to modify CPE. The proposed Eu2O3@Cr2O3/CPE electrode was investigated in terms of its electrocatalytic properties and then used to develop an analytical method for detecting and quantifying L-DOPA. The proposed sensor offers a wide linear range (1–100 µM), high sensitivity (1.38 µA µM−1 cm−2) and a low detection limit (0.72 µM). The practical application of the proposed sensor was investigated by analyzing commercially available pharmaceutical tablets of L-DOPA. The corresponding results indicate the excellent potential of the Eu2O3@Cr2O3/CPE sensor for application in real-time L-DOPA detection.
PB  - Switzerland : Multidisciplinary Digital Publishing Institute (MDPI)
T2  - Biosensors
T1  - Eu2O3@Cr2O3 Nanoparticles-Modified Carbon Paste Electrode for Efficient Electrochemical Sensing of Neurotransmitters Precursor L-DOPA
VL  - 13
IS  - 2
SP  - 201
DO  - 10.3390/bios13020201
ER  - 

@article{
author = "Mijajlović, Aleksandar and Ognjanović, Miloš and Manojlović, Dragan and Vlahović, Filip and Ðurđić, Slađana and Stanković, Vesna and Stanković, Dalibor",
year = "2023",
abstract = "There are ten million people in the world who have Parkinson’s disease. The most potent medicine for Parkinson’s disease is levodopa (L-DOPA). However, long-term consumption of L-DOPA leads to the appearance of side effects, as a result of which the control and monitoring of its concentrations are of great importance. In this work, we have designed a new electrochemical sensor for detecting L-DOPA using a carbon paste electrode (CPE) modified with Eu2O3@Cr2O3 composite nanoparticles. Rare earth elements, including Eu, are increasingly used to design new electrode nanocomposites with enhanced electrocatalytic properties. Europium has been considered a significant lanthanide element with greater redox reaction behavior. We conducted a hydrothermal synthesis of Eu2O3@Cr2O3 and, for the first time, the acquired nanoparticles were used to modify CPE. The proposed Eu2O3@Cr2O3/CPE electrode was investigated in terms of its electrocatalytic properties and then used to develop an analytical method for detecting and quantifying L-DOPA. The proposed sensor offers a wide linear range (1–100 µM), high sensitivity (1.38 µA µM−1 cm−2) and a low detection limit (0.72 µM). The practical application of the proposed sensor was investigated by analyzing commercially available pharmaceutical tablets of L-DOPA. The corresponding results indicate the excellent potential of the Eu2O3@Cr2O3/CPE sensor for application in real-time L-DOPA detection.",
publisher = "Switzerland : Multidisciplinary Digital Publishing Institute (MDPI)",
journal = "Biosensors",
title = "Eu2O3@Cr2O3 Nanoparticles-Modified Carbon Paste Electrode for Efficient Electrochemical Sensing of Neurotransmitters Precursor L-DOPA",
volume = "13",
number = "2",
pages = "201",
doi = "10.3390/bios13020201"
}

Mijajlović, A., Ognjanović, M., Manojlović, D., Vlahović, F., Ðurđić, S., Stanković, V.,& Stanković, D.. (2023). Eu2O3@Cr2O3 Nanoparticles-Modified Carbon Paste Electrode for Efficient Electrochemical Sensing of Neurotransmitters Precursor L-DOPA. in Biosensors
Switzerland : Multidisciplinary Digital Publishing Institute (MDPI)., 13(2), 201.
https://doi.org/10.3390/bios13020201

Mijajlović A, Ognjanović M, Manojlović D, Vlahović F, Ðurđić S, Stanković V, Stanković D. Eu2O3@Cr2O3 Nanoparticles-Modified Carbon Paste Electrode for Efficient Electrochemical Sensing of Neurotransmitters Precursor L-DOPA. in Biosensors. 2023;13(2):201.
doi:10.3390/bios13020201 .

Mijajlović, Aleksandar, Ognjanović, Miloš, Manojlović, Dragan, Vlahović, Filip, Ðurđić, Slađana, Stanković, Vesna, Stanković, Dalibor, "Eu2O3@Cr2O3 Nanoparticles-Modified Carbon Paste Electrode for Efficient Electrochemical Sensing of Neurotransmitters Precursor L-DOPA" in Biosensors, 13, no. 2 (2023):201,
https://doi.org/10.3390/bios13020201 . .

TY  - JOUR
AU  - Đurđić, Slađana
AU  - Vlahović, Filip
AU  - Markićević, Milan
AU  - Mutić, Jelena
AU  - Manojlović, Dragan
AU  - Stanković, Vesna
AU  - Švorc, Ľubomír
AU  - Stanković, Dalibor
PY  - 2023
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/5774
AB  - Herein, a screen–printed diamond electrode (SPDE) coupled with a “point-of-care” platform (30 µL-drop concepts, single-drop-detection approach) was successfully applied for the electrochemical determination of pterostilbene (PTS). Cyclic voltammetry identified irreversible oxidation of PTS, where oxidation peak was shown to be strongly dependent on the pH of the working environmental. Although the proposition of the detailed electrochemical oxidation mechanism of PTS goes out of the scope of the present research, we have determined the most probable reactive site of our analyte, by utilizing DFT-based reactivity descriptors (Fukui functions). For electrochemical quantification of PTS, oxidation peak at 0.32 V (vs. Ag/AgCl) was followed in presence of 0.5 mol L−1 of Briton–Robinson buffer solution (pH = 9). Coupled with the optimized parameters of differential pulse voltammetry (DPV), SPDE detected PTS in two linear ranges (first range was from 0.011 to 0.912 µmol L−1; second range was from 0.912 to 4.420 µmol L−1), providing the LOD and LOQ on a nanomolar level (3.1 nmol L−1 and 10.0 nmol L−1, respectively). The selectivity of the optimized DPV method was found to be excellent, with the current changes of less than 7%, in the presence of ten times higher concentrations of the certain interferences. The practical applicability of the SPDE and single-drop-detection approach in dietary supplements (with a declared PTS content of 50 mg/tablet), with the recovery values ranging from 95 to 102%, shows that the developed method has high potential for precise and accurate PTS detection, as well as exceptional miniaturization possibilities of relevant equipment for on-site sensing.
PB  - Switzerland : Multidisciplinary Digital Publishing Institute (MDPI)
T2  - Chemosensors
T1  - Application of Screen Printed Diamond Electrode, Coupled with “Point-of-Care” Platform, for Nanomolar Quantification of Phytonutrient Pterostilbene in Dietary Supplements: An Experimental Study Supported by Theory
VL  - 11
IS  - 1
SP  - 15
DO  - 10.3390/chemosensors11010015
ER  - 

@article{
author = "Đurđić, Slađana and Vlahović, Filip and Markićević, Milan and Mutić, Jelena and Manojlović, Dragan and Stanković, Vesna and Švorc, Ľubomír and Stanković, Dalibor",
year = "2023",
abstract = "Herein, a screen–printed diamond electrode (SPDE) coupled with a “point-of-care” platform (30 µL-drop concepts, single-drop-detection approach) was successfully applied for the electrochemical determination of pterostilbene (PTS). Cyclic voltammetry identified irreversible oxidation of PTS, where oxidation peak was shown to be strongly dependent on the pH of the working environmental. Although the proposition of the detailed electrochemical oxidation mechanism of PTS goes out of the scope of the present research, we have determined the most probable reactive site of our analyte, by utilizing DFT-based reactivity descriptors (Fukui functions). For electrochemical quantification of PTS, oxidation peak at 0.32 V (vs. Ag/AgCl) was followed in presence of 0.5 mol L−1 of Briton–Robinson buffer solution (pH = 9). Coupled with the optimized parameters of differential pulse voltammetry (DPV), SPDE detected PTS in two linear ranges (first range was from 0.011 to 0.912 µmol L−1; second range was from 0.912 to 4.420 µmol L−1), providing the LOD and LOQ on a nanomolar level (3.1 nmol L−1 and 10.0 nmol L−1, respectively). The selectivity of the optimized DPV method was found to be excellent, with the current changes of less than 7%, in the presence of ten times higher concentrations of the certain interferences. The practical applicability of the SPDE and single-drop-detection approach in dietary supplements (with a declared PTS content of 50 mg/tablet), with the recovery values ranging from 95 to 102%, shows that the developed method has high potential for precise and accurate PTS detection, as well as exceptional miniaturization possibilities of relevant equipment for on-site sensing.",
publisher = "Switzerland : Multidisciplinary Digital Publishing Institute (MDPI)",
journal = "Chemosensors",
title = "Application of Screen Printed Diamond Electrode, Coupled with “Point-of-Care” Platform, for Nanomolar Quantification of Phytonutrient Pterostilbene in Dietary Supplements: An Experimental Study Supported by Theory",
volume = "11",
number = "1",
pages = "15",
doi = "10.3390/chemosensors11010015"
}

Đurđić, S., Vlahović, F., Markićević, M., Mutić, J., Manojlović, D., Stanković, V., Švorc, Ľ.,& Stanković, D.. (2023). Application of Screen Printed Diamond Electrode, Coupled with “Point-of-Care” Platform, for Nanomolar Quantification of Phytonutrient Pterostilbene in Dietary Supplements: An Experimental Study Supported by Theory. in Chemosensors
Switzerland : Multidisciplinary Digital Publishing Institute (MDPI)., 11(1), 15.
https://doi.org/10.3390/chemosensors11010015

Đurđić S, Vlahović F, Markićević M, Mutić J, Manojlović D, Stanković V, Švorc Ľ, Stanković D. Application of Screen Printed Diamond Electrode, Coupled with “Point-of-Care” Platform, for Nanomolar Quantification of Phytonutrient Pterostilbene in Dietary Supplements: An Experimental Study Supported by Theory. in Chemosensors. 2023;11(1):15.
doi:10.3390/chemosensors11010015 .

Đurđić, Slađana, Vlahović, Filip, Markićević, Milan, Mutić, Jelena, Manojlović, Dragan, Stanković, Vesna, Švorc, Ľubomír, Stanković, Dalibor, "Application of Screen Printed Diamond Electrode, Coupled with “Point-of-Care” Platform, for Nanomolar Quantification of Phytonutrient Pterostilbene in Dietary Supplements: An Experimental Study Supported by Theory" in Chemosensors, 11, no. 1 (2023):15,
https://doi.org/10.3390/chemosensors11010015 . .

TY  - CONF
AU  - Vlahović, Filip
AU  - Gruden, Maja
AU  - Zlatar, Matija
PY  - 2022
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/5082
AB  - We present a validation study that aims to accurately describe magnetic anisotropy using the density functional theory (DFT) approach. We have examined 26 seven-coordinate high-spin first-row transition metal complexes with two DFT methods (CP-DFT and LF-DFT) and compared the result with available experimental data. We have tested various DFT flavors in search of the best geometrical optimization conditions and the most accurate theoretical description of magnetic anisotropy.
AB  - U ovom radu prikazana je validaciona studija u cilju preciznog izračunavanja magnetne 
anizotropije primenom teorije funkcionala gustine (DFT). Analizirana su 26 sedmo-koordinovana visoko-spinska kompleksa prve serije prelaznih metala, upotrebom dve DFT metode (CP-DFT i LF-DFT), a dobijeni rezultati upoređeni sa eksperimentalnim. U potrazi za najtačnijim teorijskim opisom magnetne anizotropije, testirali smo različite tipove aproksimacija funkcionala gustine kako za izračunavanje precizne geometrije, tako i za tačan opis magnetne anizotropije.
PB  - Belgrade : Serbian Chemical Society
C3  - Book of Abstracts, Proceedings - 58th Meeting of the Serbian Chemical Society, Belgrade, Serbia, June 9-10, 2022 / Kratki izvodi radova, kjniga radova - 58. Savetovanje Srpskog hemijskog društva, Beograd 9. i 10. jun 2022. godine
T1  - Magnetic anisotropy in pentagonal bipyramidal complexes of first-row transition metal ions
T1  - Magnetna anizotropija u pentagonalno bipiramidalnim kompleksima prve serije prelaznih metala
SP  - 154
UR  - https://hdl.handle.net/21.15107/rcub_cer_5082
ER  - 

@conference{
author = "Vlahović, Filip and Gruden, Maja and Zlatar, Matija",
year = "2022",
abstract = "We present a validation study that aims to accurately describe magnetic anisotropy using the density functional theory (DFT) approach. We have examined 26 seven-coordinate high-spin first-row transition metal complexes with two DFT methods (CP-DFT and LF-DFT) and compared the result with available experimental data. We have tested various DFT flavors in search of the best geometrical optimization conditions and the most accurate theoretical description of magnetic anisotropy., U ovom radu prikazana je validaciona studija u cilju preciznog izračunavanja magnetne 
anizotropije primenom teorije funkcionala gustine (DFT). Analizirana su 26 sedmo-koordinovana visoko-spinska kompleksa prve serije prelaznih metala, upotrebom dve DFT metode (CP-DFT i LF-DFT), a dobijeni rezultati upoređeni sa eksperimentalnim. U potrazi za najtačnijim teorijskim opisom magnetne anizotropije, testirali smo različite tipove aproksimacija funkcionala gustine kako za izračunavanje precizne geometrije, tako i za tačan opis magnetne anizotropije.",
publisher = "Belgrade : Serbian Chemical Society",
journal = "Book of Abstracts, Proceedings - 58th Meeting of the Serbian Chemical Society, Belgrade, Serbia, June 9-10, 2022 / Kratki izvodi radova, kjniga radova - 58. Savetovanje Srpskog hemijskog društva, Beograd 9. i 10. jun 2022. godine",
title = "Magnetic anisotropy in pentagonal bipyramidal complexes of first-row transition metal ions, Magnetna anizotropija u pentagonalno bipiramidalnim kompleksima prve serije prelaznih metala",
pages = "154",
url = "https://hdl.handle.net/21.15107/rcub_cer_5082"
}

Vlahović, F., Gruden, M.,& Zlatar, M.. (2022). Magnetic anisotropy in pentagonal bipyramidal complexes of first-row transition metal ions. in Book of Abstracts, Proceedings - 58th Meeting of the Serbian Chemical Society, Belgrade, Serbia, June 9-10, 2022 / Kratki izvodi radova, kjniga radova - 58. Savetovanje Srpskog hemijskog društva, Beograd 9. i 10. jun 2022. godine
Belgrade : Serbian Chemical Society., 154.
https://hdl.handle.net/21.15107/rcub_cer_5082

Vlahović F, Gruden M, Zlatar M. Magnetic anisotropy in pentagonal bipyramidal complexes of first-row transition metal ions. in Book of Abstracts, Proceedings - 58th Meeting of the Serbian Chemical Society, Belgrade, Serbia, June 9-10, 2022 / Kratki izvodi radova, kjniga radova - 58. Savetovanje Srpskog hemijskog društva, Beograd 9. i 10. jun 2022. godine. 2022;:154.
https://hdl.handle.net/21.15107/rcub_cer_5082 .

Vlahović, Filip, Gruden, Maja, Zlatar, Matija, "Magnetic anisotropy in pentagonal bipyramidal complexes of first-row transition metal ions" in Book of Abstracts, Proceedings - 58th Meeting of the Serbian Chemical Society, Belgrade, Serbia, June 9-10, 2022 / Kratki izvodi radova, kjniga radova - 58. Savetovanje Srpskog hemijskog društva, Beograd 9. i 10. jun 2022. godine (2022):154,
https://hdl.handle.net/21.15107/rcub_cer_5082 .

TY  - CONF
AU  - Vlahović, Filip
AU  - Gruden, Maja
AU  - Zlatar, Matija
PY  - 2022
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/5086
AB  - Poster presented at: 58th Meeting of the Serbian Chemical Society, Belgrade, Serbia, June 9-10, 2022.
PB  - TMMagCat project
T1  - Magnetic anisotropy in pentagonal bipyramidal complexes of first-row transition metal ions
UR  - https://hdl.handle.net/21.15107/rcub_cer_5086
ER  - 

@conference{
author = "Vlahović, Filip and Gruden, Maja and Zlatar, Matija",
year = "2022",
abstract = "Poster presented at: 58th Meeting of the Serbian Chemical Society, Belgrade, Serbia, June 9-10, 2022.",
publisher = "TMMagCat project",
title = "Magnetic anisotropy in pentagonal bipyramidal complexes of first-row transition metal ions",
url = "https://hdl.handle.net/21.15107/rcub_cer_5086"
}

Vlahović, F., Gruden, M.,& Zlatar, M.. (2022). Magnetic anisotropy in pentagonal bipyramidal complexes of first-row transition metal ions. 
TMMagCat project..
https://hdl.handle.net/21.15107/rcub_cer_5086

Vlahović F, Gruden M, Zlatar M. Magnetic anisotropy in pentagonal bipyramidal complexes of first-row transition metal ions. 2022;.
https://hdl.handle.net/21.15107/rcub_cer_5086 .

Vlahović, Filip, Gruden, Maja, Zlatar, Matija, "Magnetic anisotropy in pentagonal bipyramidal complexes of first-row transition metal ions" (2022),
https://hdl.handle.net/21.15107/rcub_cer_5086 .

TY  - JOUR
AU  - Đurđić, Slađana
AU  - Stanković, Vesna
AU  - Vlahović, Filip
AU  - Ognjanović, Miloš
AU  - Kalcher, Kurt
AU  - Ćirković Veličković, T.
AU  - Mutić, Jelena
AU  - Stanković, Dalibor M.
PY  - 2021
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/4523
AB  - Based on graphene nanoplatelets capability to build block composites, as well as well-known electrochemical characteristic of the manganese oxide materials, in the present research, a nanocomposite, formed from graphene nanoplatelets (GNP) and manganese(IV)-oxide (MnO2) nanoparticles, has been proposed as a novel and convenient support for enzyme immobilization. Performance of screen printed carbon electrodes (SPCEs) was significantly improved after their modification with GNP@MnO2 (SPCE/GNP@MnO2). The polyphenolic index biosensor was prepared by applying the drop coating technique using laccase and Nafion®. Developed biosensor shows a fast and reliable amperometric response toward caffeic acid, as a model compound, at operating potential of +0.40 V (vs Ag/AgCl), with a wide linear range and detection limit of 1.9 μmol l-1. Developed procedure was successfully applied for the determination of polyphenolic indexes in wine samples. Recovery tests indicate excellent accuracy and precision of the method, concluding that the biosensor can offer a fast, accurate, reliable and precise determination of the polyphenolic index. More importantly, our results suggest a great potential for the application in real samples. © 2021 The Electrochemical Society ("ECS"). Published on behalf of ECS by IOP Publishing Limited.
PB  - The Electrochemical Society ("ECS").
T2  - Journal of Electrochemical Society
T1  - Laccase Polyphenolic Biosensor Supported on MnO2@GNP Decorated SPCE: Preparation, Characterization, and Analytical Application
VL  - 168
IS  - 3
SP  - 037510
DO  - 10.1149/1945-7111/abeaf2
ER  - 

@article{
author = "Đurđić, Slađana and Stanković, Vesna and Vlahović, Filip and Ognjanović, Miloš and Kalcher, Kurt and Ćirković Veličković, T. and Mutić, Jelena and Stanković, Dalibor M.",
year = "2021",
abstract = "Based on graphene nanoplatelets capability to build block composites, as well as well-known electrochemical characteristic of the manganese oxide materials, in the present research, a nanocomposite, formed from graphene nanoplatelets (GNP) and manganese(IV)-oxide (MnO2) nanoparticles, has been proposed as a novel and convenient support for enzyme immobilization. Performance of screen printed carbon electrodes (SPCEs) was significantly improved after their modification with GNP@MnO2 (SPCE/GNP@MnO2). The polyphenolic index biosensor was prepared by applying the drop coating technique using laccase and Nafion®. Developed biosensor shows a fast and reliable amperometric response toward caffeic acid, as a model compound, at operating potential of +0.40 V (vs Ag/AgCl), with a wide linear range and detection limit of 1.9 μmol l-1. Developed procedure was successfully applied for the determination of polyphenolic indexes in wine samples. Recovery tests indicate excellent accuracy and precision of the method, concluding that the biosensor can offer a fast, accurate, reliable and precise determination of the polyphenolic index. More importantly, our results suggest a great potential for the application in real samples. © 2021 The Electrochemical Society ("ECS"). Published on behalf of ECS by IOP Publishing Limited.",
publisher = "The Electrochemical Society ("ECS").",
journal = "Journal of Electrochemical Society",
title = "Laccase Polyphenolic Biosensor Supported on MnO2@GNP Decorated SPCE: Preparation, Characterization, and Analytical Application",
volume = "168",
number = "3",
pages = "037510",
doi = "10.1149/1945-7111/abeaf2"
}

Đurđić, S., Stanković, V., Vlahović, F., Ognjanović, M., Kalcher, K., Ćirković Veličković, T., Mutić, J.,& Stanković, D. M.. (2021). Laccase Polyphenolic Biosensor Supported on MnO2@GNP Decorated SPCE: Preparation, Characterization, and Analytical Application. in Journal of Electrochemical Society
The Electrochemical Society ("ECS").., 168(3), 037510.
https://doi.org/10.1149/1945-7111/abeaf2

Đurđić S, Stanković V, Vlahović F, Ognjanović M, Kalcher K, Ćirković Veličković T, Mutić J, Stanković DM. Laccase Polyphenolic Biosensor Supported on MnO2@GNP Decorated SPCE: Preparation, Characterization, and Analytical Application. in Journal of Electrochemical Society. 2021;168(3):037510.
doi:10.1149/1945-7111/abeaf2 .

Đurđić, Slađana, Stanković, Vesna, Vlahović, Filip, Ognjanović, Miloš, Kalcher, Kurt, Ćirković Veličković, T., Mutić, Jelena, Stanković, Dalibor M., "Laccase Polyphenolic Biosensor Supported on MnO2@GNP Decorated SPCE: Preparation, Characterization, and Analytical Application" in Journal of Electrochemical Society, 168, no. 3 (2021):037510,
https://doi.org/10.1149/1945-7111/abeaf2 . .

TY  - JOUR
AU  - Đurđić, Slađana
AU  - Stanković, Vesna
AU  - Vlahović, Filip
AU  - Ognjanović, Miloš
AU  - Kalcher, Kurt
AU  - Ćirković Veličković, T.
AU  - Mutić, Jelena
AU  - Stanković, Dalibor M.
PY  - 2021
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/4578
AB  - Based on graphene nanoplatelets capability to build block composites, as well as well-known electrochemical characteristic of the manganese oxide materials, in the present research, a nanocomposite, formed from graphene nanoplatelets (GNP) and manganese(IV)-oxide (MnO2) nanoparticles, has been proposed as a novel and convenient support for enzyme immobilization. Performance of screen printed carbon electrodes (SPCEs) was significantly improved after their modification with GNP@MnO2 (SPCE/GNP@MnO2). The polyphenolic index biosensor was prepared by applying the drop coating technique using laccase and Nafion®. Developed biosensor shows a fast and reliable amperometric response toward caffeic acid, as a model compound, at operating potential of +0.40 V (vs Ag/AgCl), with a wide linear range and detection limit of 1.9 μmol l-1. Developed procedure was successfully applied for the determination of polyphenolic indexes in wine samples. Recovery tests indicate excellent accuracy and precision of the method, concluding that the biosensor can offer a fast, accurate, reliable and precise determination of the polyphenolic index. More importantly, our results suggest a great potential for the application in real samples. © 2021 The Electrochemical Society ("ECS"). Published on behalf of ECS by IOP Publishing Limited.
PB  - The Electrochemical Society ("ECS").
T2  - Journal of Electrochemical Society
T1  - Laccase Polyphenolic Biosensor Supported on MnO2@GNP Decorated SPCE: Preparation, Characterization, and Analytical Application
VL  - 168
IS  - 3
SP  - 037510
DO  - 10.1149/1945-7111/abeaf2
ER  - 

@article{
author = "Đurđić, Slađana and Stanković, Vesna and Vlahović, Filip and Ognjanović, Miloš and Kalcher, Kurt and Ćirković Veličković, T. and Mutić, Jelena and Stanković, Dalibor M.",
year = "2021",
abstract = "Based on graphene nanoplatelets capability to build block composites, as well as well-known electrochemical characteristic of the manganese oxide materials, in the present research, a nanocomposite, formed from graphene nanoplatelets (GNP) and manganese(IV)-oxide (MnO2) nanoparticles, has been proposed as a novel and convenient support for enzyme immobilization. Performance of screen printed carbon electrodes (SPCEs) was significantly improved after their modification with GNP@MnO2 (SPCE/GNP@MnO2). The polyphenolic index biosensor was prepared by applying the drop coating technique using laccase and Nafion®. Developed biosensor shows a fast and reliable amperometric response toward caffeic acid, as a model compound, at operating potential of +0.40 V (vs Ag/AgCl), with a wide linear range and detection limit of 1.9 μmol l-1. Developed procedure was successfully applied for the determination of polyphenolic indexes in wine samples. Recovery tests indicate excellent accuracy and precision of the method, concluding that the biosensor can offer a fast, accurate, reliable and precise determination of the polyphenolic index. More importantly, our results suggest a great potential for the application in real samples. © 2021 The Electrochemical Society ("ECS"). Published on behalf of ECS by IOP Publishing Limited.",
publisher = "The Electrochemical Society ("ECS").",
journal = "Journal of Electrochemical Society",
title = "Laccase Polyphenolic Biosensor Supported on MnO2@GNP Decorated SPCE: Preparation, Characterization, and Analytical Application",
volume = "168",
number = "3",
pages = "037510",
doi = "10.1149/1945-7111/abeaf2"
}

Đurđić, S., Stanković, V., Vlahović, F., Ognjanović, M., Kalcher, K., Ćirković Veličković, T., Mutić, J.,& Stanković, D. M.. (2021). Laccase Polyphenolic Biosensor Supported on MnO2@GNP Decorated SPCE: Preparation, Characterization, and Analytical Application. in Journal of Electrochemical Society
The Electrochemical Society ("ECS").., 168(3), 037510.
https://doi.org/10.1149/1945-7111/abeaf2

Đurđić S, Stanković V, Vlahović F, Ognjanović M, Kalcher K, Ćirković Veličković T, Mutić J, Stanković DM. Laccase Polyphenolic Biosensor Supported on MnO2@GNP Decorated SPCE: Preparation, Characterization, and Analytical Application. in Journal of Electrochemical Society. 2021;168(3):037510.
doi:10.1149/1945-7111/abeaf2 .

Đurđić, Slađana, Stanković, Vesna, Vlahović, Filip, Ognjanović, Miloš, Kalcher, Kurt, Ćirković Veličković, T., Mutić, Jelena, Stanković, Dalibor M., "Laccase Polyphenolic Biosensor Supported on MnO2@GNP Decorated SPCE: Preparation, Characterization, and Analytical Application" in Journal of Electrochemical Society, 168, no. 3 (2021):037510,
https://doi.org/10.1149/1945-7111/abeaf2 . .

TY  - JOUR
AU  - Đurđić, Slađana
AU  - Stanković, Vesna
AU  - Vlahović, Filip
AU  - Ognjanović, Miloš
AU  - Kalcher, Kurt
AU  - Manojlović, Dragan
AU  - Mutić, Jelena
AU  - Stanković, Dalibor M.
PY  - 2021
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/4683
AB  - L-DOPA (L-3,4-dihydroxyphenylalanine), the precursor of dopamine, is widely used in the treatment of Parkinson’s disease, thus determining and monitoring the concentration of L-DOPA is of utmost importance for both medical and scientific purposes. Although many analytical approaches, designed for drug detection and quantification, already exist, there is a constant need for modification of old and tailoring of new, faster, and selective methods. Redox active chemical species, such as L-DOPA, can be measured directly by electrochemical means, whereas electrochemical sensors combine sensitivity and selectivity within a small analytical device. This work demonstrates the development of such electrochemical sensor, based on carboxylated single-wall carbon nanotubes (SWCNT-COOH) decorated with SiO2 coated-Nd2O3 nanoparticles, and further application for the detection of L-DOPA. Developed SWCNT-COOH@Nd2O3-SiO2 sensor shows linear response in the range from 2 µmol L−1 to 52 µmol L−1 analyte concentration, and beside the low detection limit, it is characterized by a fast response time, as well as good life-time, reproducibility and repeatability.
PB  - Elsevier
T2  - Microchemical Journal
T1  - Carboxylated single-wall carbon nanotubes decorated with SiO2 coated-Nd2O3 nanoparticles as an electrochemical sensor for L-DOPA detection
VL  - 168
SP  - 106416
DO  - 10.1016/j.microc.2021.106416
ER  - 

@article{
author = "Đurđić, Slađana and Stanković, Vesna and Vlahović, Filip and Ognjanović, Miloš and Kalcher, Kurt and Manojlović, Dragan and Mutić, Jelena and Stanković, Dalibor M.",
year = "2021",
abstract = "L-DOPA (L-3,4-dihydroxyphenylalanine), the precursor of dopamine, is widely used in the treatment of Parkinson’s disease, thus determining and monitoring the concentration of L-DOPA is of utmost importance for both medical and scientific purposes. Although many analytical approaches, designed for drug detection and quantification, already exist, there is a constant need for modification of old and tailoring of new, faster, and selective methods. Redox active chemical species, such as L-DOPA, can be measured directly by electrochemical means, whereas electrochemical sensors combine sensitivity and selectivity within a small analytical device. This work demonstrates the development of such electrochemical sensor, based on carboxylated single-wall carbon nanotubes (SWCNT-COOH) decorated with SiO2 coated-Nd2O3 nanoparticles, and further application for the detection of L-DOPA. Developed SWCNT-COOH@Nd2O3-SiO2 sensor shows linear response in the range from 2 µmol L−1 to 52 µmol L−1 analyte concentration, and beside the low detection limit, it is characterized by a fast response time, as well as good life-time, reproducibility and repeatability.",
publisher = "Elsevier",
journal = "Microchemical Journal",
title = "Carboxylated single-wall carbon nanotubes decorated with SiO2 coated-Nd2O3 nanoparticles as an electrochemical sensor for L-DOPA detection",
volume = "168",
pages = "106416",
doi = "10.1016/j.microc.2021.106416"
}

Đurđić, S., Stanković, V., Vlahović, F., Ognjanović, M., Kalcher, K., Manojlović, D., Mutić, J.,& Stanković, D. M.. (2021). Carboxylated single-wall carbon nanotubes decorated with SiO2 coated-Nd2O3 nanoparticles as an electrochemical sensor for L-DOPA detection. in Microchemical Journal
Elsevier., 168, 106416.
https://doi.org/10.1016/j.microc.2021.106416

Đurđić S, Stanković V, Vlahović F, Ognjanović M, Kalcher K, Manojlović D, Mutić J, Stanković DM. Carboxylated single-wall carbon nanotubes decorated with SiO2 coated-Nd2O3 nanoparticles as an electrochemical sensor for L-DOPA detection. in Microchemical Journal. 2021;168:106416.
doi:10.1016/j.microc.2021.106416 .

Đurđić, Slađana, Stanković, Vesna, Vlahović, Filip, Ognjanović, Miloš, Kalcher, Kurt, Manojlović, Dragan, Mutić, Jelena, Stanković, Dalibor M., "Carboxylated single-wall carbon nanotubes decorated with SiO2 coated-Nd2O3 nanoparticles as an electrochemical sensor for L-DOPA detection" in Microchemical Journal, 168 (2021):106416,
https://doi.org/10.1016/j.microc.2021.106416 . .

TY  - JOUR
AU  - Zlatar, Matija
AU  - Vlahović, Filip
AU  - Mitić, Dragana
AU  - Zlatović, Mario
AU  - Gruden, Maja
PY  - 2020
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/3857
AB  - In the present work, we examine the magnetic properties of 8 "end-to-end" thiocyanato, and 3 "end-to-end" cyanato double bridged Ni(II) binu­cle­ar complexes. Thiocyanato complexes are weakly ferromagnetic. Cyanato brid­ged complexes exhibit weak antiferromagnetic coupling. There­fore, it is a challenge for computational chemistry to calculate the exchange coupling constant in these systems accurately. 17 different Density Functional Approximations with different flavors are used to find the method of choice to study magnetic properties in binuclear Ni(II) complexes within the Broken-Symmetry approach. It is found that M06-2X and PWPB95 performed the best compared to experimental values for the entire set of examined complexes. Furthermore, the magneto-structural correlation rationalizes the results.
AB  - У овом раду, проучавана су магнетна својства 8 "end-to-end" тиоцијанато, и 3 "end-to-end" цијанато двоструко премошћених Ni(II) бинуклеарних комплекса. Tиоцијанато премошћени комплекси су слабо феромагнетни. Комплекси премошћени цијанато лигандима показују слабо антиферомагнетно купловање. Због тога је прецизно израчунавање константи купловања у овим системима изазов за рачунарску хемију. Константе купловања у овим системима су израчунате Broken-Symmetry приступом у оквиру Теорије функционала густине. 17 апроксимативних функционала густине су коришћени како би се пронашао најпоузданији ниво теорије за проучавање магнетних својстава бинуклеарних Ni(II) комплекса. Утврђено је да су M06-2X и PWPB95 показали најбоље слагање са експерименталним вредностима за цео скуп испитиваних комплекса. Напослетку, резултати су рационализовани магнетно-структурном корелацијом.
PB  - Belgrade : Serbian Chemical Society
T2  - Journal of the Serbian Chemical Society
T1  - Assessment of density functional approximations for calculation of exchange coupling constants in thiocyanato and cyanato double bridged binuclear Ni(II) complexes
T1  - Испитивање апроксимативних функционала густине за израчунавање константи купловања у двоструко премошћеним тиоцијанато и цијанато бинуклеарним Ni(II) kомплексима
VL  - 85
IS  - 12
SP  - 1577
EP  - 1590
DO  - 10.2298/JSC201106071Z
ER  - 

@article{
author = "Zlatar, Matija and Vlahović, Filip and Mitić, Dragana and Zlatović, Mario and Gruden, Maja",
year = "2020",
abstract = "In the present work, we examine the magnetic properties of 8 "end-to-end" thiocyanato, and 3 "end-to-end" cyanato double bridged Ni(II) binu­cle­ar complexes. Thiocyanato complexes are weakly ferromagnetic. Cyanato brid­ged complexes exhibit weak antiferromagnetic coupling. There­fore, it is a challenge for computational chemistry to calculate the exchange coupling constant in these systems accurately. 17 different Density Functional Approximations with different flavors are used to find the method of choice to study magnetic properties in binuclear Ni(II) complexes within the Broken-Symmetry approach. It is found that M06-2X and PWPB95 performed the best compared to experimental values for the entire set of examined complexes. Furthermore, the magneto-structural correlation rationalizes the results., У овом раду, проучавана су магнетна својства 8 "end-to-end" тиоцијанато, и 3 "end-to-end" цијанато двоструко премошћених Ni(II) бинуклеарних комплекса. Tиоцијанато премошћени комплекси су слабо феромагнетни. Комплекси премошћени цијанато лигандима показују слабо антиферомагнетно купловање. Због тога је прецизно израчунавање константи купловања у овим системима изазов за рачунарску хемију. Константе купловања у овим системима су израчунате Broken-Symmetry приступом у оквиру Теорије функционала густине. 17 апроксимативних функционала густине су коришћени како би се пронашао најпоузданији ниво теорије за проучавање магнетних својстава бинуклеарних Ni(II) комплекса. Утврђено је да су M06-2X и PWPB95 показали најбоље слагање са експерименталним вредностима за цео скуп испитиваних комплекса. Напослетку, резултати су рационализовани магнетно-структурном корелацијом.",
publisher = "Belgrade : Serbian Chemical Society",
journal = "Journal of the Serbian Chemical Society",
title = "Assessment of density functional approximations for calculation of exchange coupling constants in thiocyanato and cyanato double bridged binuclear Ni(II) complexes, Испитивање апроксимативних функционала густине за израчунавање константи купловања у двоструко премошћеним тиоцијанато и цијанато бинуклеарним Ni(II) kомплексима",
volume = "85",
number = "12",
pages = "1577-1590",
doi = "10.2298/JSC201106071Z"
}

Zlatar, M., Vlahović, F., Mitić, D., Zlatović, M.,& Gruden, M.. (2020). Assessment of density functional approximations for calculation of exchange coupling constants in thiocyanato and cyanato double bridged binuclear Ni(II) complexes. in Journal of the Serbian Chemical Society
Belgrade : Serbian Chemical Society., 85(12), 1577-1590.
https://doi.org/10.2298/JSC201106071Z

Zlatar M, Vlahović F, Mitić D, Zlatović M, Gruden M. Assessment of density functional approximations for calculation of exchange coupling constants in thiocyanato and cyanato double bridged binuclear Ni(II) complexes. in Journal of the Serbian Chemical Society. 2020;85(12):1577-1590.
doi:10.2298/JSC201106071Z .

Zlatar, Matija, Vlahović, Filip, Mitić, Dragana, Zlatović, Mario, Gruden, Maja, "Assessment of density functional approximations for calculation of exchange coupling constants in thiocyanato and cyanato double bridged binuclear Ni(II) complexes" in Journal of the Serbian Chemical Society, 85, no. 12 (2020):1577-1590,
https://doi.org/10.2298/JSC201106071Z . .

TY  - JOUR
AU  - Zlatar, Matija
AU  - Vlahović, Filip
AU  - Mitić, Dragana
AU  - Zlatović, Mario
AU  - Gruden, Maja
PY  - 2020
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/4041
AB  - In the present work, we examine the magnetic properties of 8 “end-to-end” thiocyanato, and 3 “end-to-end” cyanato double bridged Ni(II) binuc­lear complexes. Thiocyanato complexes are weakly ferromagnetic. Cyanato brid­ged complexes exhibit weak antiferromagnetic coupling. There­fore, it is a chal­lenge for computational chemistry to calculate the exchange coupling constant in these systems accurately. 17 different density functional approxim­ations with different flavours are used to find the method of choice to study magnetic properties in binuclear Ni(II) complexes within the broken-symmetry approach. It is found that M06-2X and PWPB95 performed the best compared to the experimental values for the entire set of examined complexes. Further­more, the magneto-structural correlation rationalizes the results.
AB  - Проучавана су магнетна својства 8 „end-to-end“ тиоцијанато, и 3 „end-to-end“ цијанато двоструко премошћених Ni(II) бинуклеарних комплекса. Tиоцијанато премошћени комплекси су слабо феромагнетни. Комплекси премошћени цијанато лигандима показују слабо антиферомагнетно купловање. Због тога је прецизно израчунавање константи купловања у овим системима изазов за рачунарску хемију. Константе купловања у овим системима су израчунате Broken-Symmetry приступом у оквиру теорије функционала густине. Седамнаест апроксимативних функционала густине су коришћени како би се пронашао најпоузданији ниво теорије за проучавање магнетних својстава бинуклеарних Ni(II) комплекса. Утврђено је да су M06-2X и PWPB95 показали најбоље слагање са експерименталним вредностима за цео скуп испитиваних комплекса. Напослетку, резултати су рационализовани магнетно-структурном kорелацијом.
PB  - Belgrade : Serbian Chemical Society
T2  - Journal of the Serbian Chemical Society
T1  - Assessment of density functional approximations for calculation of exchange coupling constants in thiocyanato and cyanato double bridged binuclear Ni(II) complexes
T1  - Испитивање апроксимативних функционала густине за израчунавање константи купловања у двоструко премошћеним тиоцијанато и цијанато бинуклеарним Ni(II) kомплексима
VL  - 85
IS  - 12
SP  - 1577
EP  - 1590
DO  - 10.2298/JSC201106071Z
ER  - 

@article{
author = "Zlatar, Matija and Vlahović, Filip and Mitić, Dragana and Zlatović, Mario and Gruden, Maja",
year = "2020",
abstract = "In the present work, we examine the magnetic properties of 8 “end-to-end” thiocyanato, and 3 “end-to-end” cyanato double bridged Ni(II) binuc­lear complexes. Thiocyanato complexes are weakly ferromagnetic. Cyanato brid­ged complexes exhibit weak antiferromagnetic coupling. There­fore, it is a chal­lenge for computational chemistry to calculate the exchange coupling constant in these systems accurately. 17 different density functional approxim­ations with different flavours are used to find the method of choice to study magnetic properties in binuclear Ni(II) complexes within the broken-symmetry approach. It is found that M06-2X and PWPB95 performed the best compared to the experimental values for the entire set of examined complexes. Further­more, the magneto-structural correlation rationalizes the results., Проучавана су магнетна својства 8 „end-to-end“ тиоцијанато, и 3 „end-to-end“ цијанато двоструко премошћених Ni(II) бинуклеарних комплекса. Tиоцијанато премошћени комплекси су слабо феромагнетни. Комплекси премошћени цијанато лигандима показују слабо антиферомагнетно купловање. Због тога је прецизно израчунавање константи купловања у овим системима изазов за рачунарску хемију. Константе купловања у овим системима су израчунате Broken-Symmetry приступом у оквиру теорије функционала густине. Седамнаест апроксимативних функционала густине су коришћени како би се пронашао најпоузданији ниво теорије за проучавање магнетних својстава бинуклеарних Ni(II) комплекса. Утврђено је да су M06-2X и PWPB95 показали најбоље слагање са експерименталним вредностима за цео скуп испитиваних комплекса. Напослетку, резултати су рационализовани магнетно-структурном kорелацијом.",
publisher = "Belgrade : Serbian Chemical Society",
journal = "Journal of the Serbian Chemical Society",
title = "Assessment of density functional approximations for calculation of exchange coupling constants in thiocyanato and cyanato double bridged binuclear Ni(II) complexes, Испитивање апроксимативних функционала густине за израчунавање константи купловања у двоструко премошћеним тиоцијанато и цијанато бинуклеарним Ni(II) kомплексима",
volume = "85",
number = "12",
pages = "1577-1590",
doi = "10.2298/JSC201106071Z"
}

Zlatar, M., Vlahović, F., Mitić, D., Zlatović, M.,& Gruden, M.. (2020). Assessment of density functional approximations for calculation of exchange coupling constants in thiocyanato and cyanato double bridged binuclear Ni(II) complexes. in Journal of the Serbian Chemical Society
Belgrade : Serbian Chemical Society., 85(12), 1577-1590.
https://doi.org/10.2298/JSC201106071Z

Zlatar M, Vlahović F, Mitić D, Zlatović M, Gruden M. Assessment of density functional approximations for calculation of exchange coupling constants in thiocyanato and cyanato double bridged binuclear Ni(II) complexes. in Journal of the Serbian Chemical Society. 2020;85(12):1577-1590.
doi:10.2298/JSC201106071Z .

Zlatar, Matija, Vlahović, Filip, Mitić, Dragana, Zlatović, Mario, Gruden, Maja, "Assessment of density functional approximations for calculation of exchange coupling constants in thiocyanato and cyanato double bridged binuclear Ni(II) complexes" in Journal of the Serbian Chemical Society, 85, no. 12 (2020):1577-1590,
https://doi.org/10.2298/JSC201106071Z . .

TY  - JOUR
AU  - Đurđić, Slađana
AU  - Vukojević, Vesna
AU  - Vlahović, Filip
AU  - Ognjanović, Miloš
AU  - Švorc, jubomir
AU  - Kalcher, Kurt
AU  - Mutić, Jelena
AU  - Stanković, Dalibor
PY  - 2019
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/3224
PB  - Elsevier
T2  - Journal of Electroanalytical Chemistry
T1  - Application of bismuth (III) oxide decorated graphene nanoribbons for enzymatic glucose biosensing
VL  - 850
DO  - 10.1016/j.jelechem.2019.113400
ER  - 

@article{
author = "Đurđić, Slađana and Vukojević, Vesna and Vlahović, Filip and Ognjanović, Miloš and Švorc, jubomir and Kalcher, Kurt and Mutić, Jelena and Stanković, Dalibor",
year = "2019",
publisher = "Elsevier",
journal = "Journal of Electroanalytical Chemistry",
title = "Application of bismuth (III) oxide decorated graphene nanoribbons for enzymatic glucose biosensing",
volume = "850",
doi = "10.1016/j.jelechem.2019.113400"
}

Đurđić, S., Vukojević, V., Vlahović, F., Ognjanović, M., Švorc, j., Kalcher, K., Mutić, J.,& Stanković, D.. (2019). Application of bismuth (III) oxide decorated graphene nanoribbons for enzymatic glucose biosensing. in Journal of Electroanalytical Chemistry
Elsevier., 850.
https://doi.org/10.1016/j.jelechem.2019.113400

Đurđić S, Vukojević V, Vlahović F, Ognjanović M, Švorc J, Kalcher K, Mutić J, Stanković D. Application of bismuth (III) oxide decorated graphene nanoribbons for enzymatic glucose biosensing. in Journal of Electroanalytical Chemistry. 2019;850.
doi:10.1016/j.jelechem.2019.113400 .

Đurđić, Slađana, Vukojević, Vesna, Vlahović, Filip, Ognjanović, Miloš, Švorc, jubomir, Kalcher, Kurt, Mutić, Jelena, Stanković, Dalibor, "Application of bismuth (III) oxide decorated graphene nanoribbons for enzymatic glucose biosensing" in Journal of Electroanalytical Chemistry, 850 (2019),
https://doi.org/10.1016/j.jelechem.2019.113400 . .

TY  - CONF
AU  - Vlahović, Filip
AU  - Gruden, Maja
AU  - Zlatar, Matija
AU  - Stanković, Dalibor
PY  - 2019
UR  - http://yisac2019.upce.cz/
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/3225
AB  - A series of arylazo pyridone dyes was synthesized by changing the type of the substituent
group in the diazo moiety, ranging from strong electron-donating to strong electronwithdrawing
groups. The structural and electronic properties of the investigated dyes was
calculated at the M062X/6-31+G(d,p) level of theory. The observed good linear correlations
between atomic charges and Hammett σp constants provided a basis to discuss the
transmission of electronic substituent effects through a dye framework. The reactivity of
synthesized dyes was tested through their decolorization efficiency in TiO2 photocatalytic
system (Degussa P-25). Quantitative structure-activity relationship analysis revealed a strong
correlation between reactivity of investigated dyes and Hammett substituent constants. The
reaction was facilitated by electron-withdrawing groups, and retarded by electron-donating
ones. Quantum mechanical calculations were used in order to describe the mechanism of the
photocatalytic oxidation reactions of investigated dyes and interpret their reactivity within the
framework of the Density Functional Theory (DFT). According to DFT based reactivity
descriptors, i.e. Fukui functions and local softness, the active site moves from azo nitrogen
atom linked to benzene ring to pyridone carbon atom linked to azo bond, going from dyes
with electron-donating groups to dyes with electron-withdrawing groups
PB  - University of Pardubice
C3  - Book of Abstracts - YISAC 2019 (26th Young Investigators’ Seminar on Analytical Chemistry)
T1  - Exploring anatomy of experiment with DFT: Quantitative structure-activity relationship of Substituted arylazo pyridine dyes in Photocatalytic reaction
SP  - 31
UR  - https://hdl.handle.net/21.15107/rcub_cer_3225
ER  - 

@conference{
author = "Vlahović, Filip and Gruden, Maja and Zlatar, Matija and Stanković, Dalibor",
year = "2019",
abstract = "A series of arylazo pyridone dyes was synthesized by changing the type of the substituent
group in the diazo moiety, ranging from strong electron-donating to strong electronwithdrawing
groups. The structural and electronic properties of the investigated dyes was
calculated at the M062X/6-31+G(d,p) level of theory. The observed good linear correlations
between atomic charges and Hammett σp constants provided a basis to discuss the
transmission of electronic substituent effects through a dye framework. The reactivity of
synthesized dyes was tested through their decolorization efficiency in TiO2 photocatalytic
system (Degussa P-25). Quantitative structure-activity relationship analysis revealed a strong
correlation between reactivity of investigated dyes and Hammett substituent constants. The
reaction was facilitated by electron-withdrawing groups, and retarded by electron-donating
ones. Quantum mechanical calculations were used in order to describe the mechanism of the
photocatalytic oxidation reactions of investigated dyes and interpret their reactivity within the
framework of the Density Functional Theory (DFT). According to DFT based reactivity
descriptors, i.e. Fukui functions and local softness, the active site moves from azo nitrogen
atom linked to benzene ring to pyridone carbon atom linked to azo bond, going from dyes
with electron-donating groups to dyes with electron-withdrawing groups",
publisher = "University of Pardubice",
journal = "Book of Abstracts - YISAC 2019 (26th Young Investigators’ Seminar on Analytical Chemistry)",
title = "Exploring anatomy of experiment with DFT: Quantitative structure-activity relationship of Substituted arylazo pyridine dyes in Photocatalytic reaction",
pages = "31",
url = "https://hdl.handle.net/21.15107/rcub_cer_3225"
}

Vlahović, F., Gruden, M., Zlatar, M.,& Stanković, D.. (2019). Exploring anatomy of experiment with DFT: Quantitative structure-activity relationship of Substituted arylazo pyridine dyes in Photocatalytic reaction. in Book of Abstracts - YISAC 2019 (26th Young Investigators’ Seminar on Analytical Chemistry)
University of Pardubice., 31.
https://hdl.handle.net/21.15107/rcub_cer_3225

Vlahović F, Gruden M, Zlatar M, Stanković D. Exploring anatomy of experiment with DFT: Quantitative structure-activity relationship of Substituted arylazo pyridine dyes in Photocatalytic reaction. in Book of Abstracts - YISAC 2019 (26th Young Investigators’ Seminar on Analytical Chemistry). 2019;:31.
https://hdl.handle.net/21.15107/rcub_cer_3225 .

Vlahović, Filip, Gruden, Maja, Zlatar, Matija, Stanković, Dalibor, "Exploring anatomy of experiment with DFT: Quantitative structure-activity relationship of Substituted arylazo pyridine dyes in Photocatalytic reaction" in Book of Abstracts - YISAC 2019 (26th Young Investigators’ Seminar on Analytical Chemistry) (2019):31,
https://hdl.handle.net/21.15107/rcub_cer_3225 .

TY  - CONF
AU  - Đurđić, Slađana
AU  - Vukojević, Vesna
AU  - Vlahović, Filip
AU  - Ognjanović, Miloš
AU  - Kalcher, K
AU  - Mutić, Jelena
AU  - Stanković, Dalibor
PY  - 2019
UR  - http://yisac2019.upce.cz/
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/3226
AB  - A nanocomposite formed from graphene nanoplatelets (GNP) and manganese oxide (MnO2) nanoparticles (GNP/MnO2) was proposed as a novel and suitable support for enzyme immobilisation. The performances of screen-printed carbon electrodes (SPCEs) was highly improved after modification with GNP/MnO2 (SPCE/GNP/MnO2). The polyphenol index biosensor was prepared by surface modification of SPCE/GNP/MnO2 with drop coating of the laccase (from Trametes Versicolor) and Nafion®. All electrochemical measurements were carried out in acetate buffer, pH=4.60. The developed laccase biosensor shows fast and reliable amperometric response toward caffeic acid, as model compound, at operating potential of +0.40 V (vs. Ag/AgCl), with a linear range from 5 μmol L-1 to 2.75 mmol L-1 (r2 = 0.9997), with detection limit of 2.38 μmol L-1. Moreover, effects of possible interfering compounds were investigated. The developed procedure was successfully applied for the determination of total polyphenol content in red and white wine samples. In order to validate the proposed method, the polyphenol content in wine samples, under optimized parameters, was determined using a glassy carbon electrode. Recovery tests (95.7-97.5%) shows satisfactory accuracy and precision of the developed method, concluding that proposed construction of biosensor can offer fast, stable and reproducible determination of the polyphenol index.
PB  - University of Pardubice, 2019
C3  - Book of Abstracts - YISAC 2019 (26th Young Investigators’ Seminar on Analytical Chemistry)
T1  - Enzymatic polyphenol index biosensor based on Graphene nanoplatelets decorated with MnO2 Nanoparticles. Preparation, characterization and Analytical application
SP  - 38
UR  - https://hdl.handle.net/21.15107/rcub_cer_3226
ER  - 

@conference{
author = "Đurđić, Slađana and Vukojević, Vesna and Vlahović, Filip and Ognjanović, Miloš and Kalcher, K and Mutić, Jelena and Stanković, Dalibor",
year = "2019",
abstract = "A nanocomposite formed from graphene nanoplatelets (GNP) and manganese oxide (MnO2) nanoparticles (GNP/MnO2) was proposed as a novel and suitable support for enzyme immobilisation. The performances of screen-printed carbon electrodes (SPCEs) was highly improved after modification with GNP/MnO2 (SPCE/GNP/MnO2). The polyphenol index biosensor was prepared by surface modification of SPCE/GNP/MnO2 with drop coating of the laccase (from Trametes Versicolor) and Nafion®. All electrochemical measurements were carried out in acetate buffer, pH=4.60. The developed laccase biosensor shows fast and reliable amperometric response toward caffeic acid, as model compound, at operating potential of +0.40 V (vs. Ag/AgCl), with a linear range from 5 μmol L-1 to 2.75 mmol L-1 (r2 = 0.9997), with detection limit of 2.38 μmol L-1. Moreover, effects of possible interfering compounds were investigated. The developed procedure was successfully applied for the determination of total polyphenol content in red and white wine samples. In order to validate the proposed method, the polyphenol content in wine samples, under optimized parameters, was determined using a glassy carbon electrode. Recovery tests (95.7-97.5%) shows satisfactory accuracy and precision of the developed method, concluding that proposed construction of biosensor can offer fast, stable and reproducible determination of the polyphenol index.",
publisher = "University of Pardubice, 2019",
journal = "Book of Abstracts - YISAC 2019 (26th Young Investigators’ Seminar on Analytical Chemistry)",
title = "Enzymatic polyphenol index biosensor based on Graphene nanoplatelets decorated with MnO2 Nanoparticles. Preparation, characterization and Analytical application",
pages = "38",
url = "https://hdl.handle.net/21.15107/rcub_cer_3226"
}

Đurđić, S., Vukojević, V., Vlahović, F., Ognjanović, M., Kalcher, K., Mutić, J.,& Stanković, D.. (2019). Enzymatic polyphenol index biosensor based on Graphene nanoplatelets decorated with MnO2 Nanoparticles. Preparation, characterization and Analytical application. in Book of Abstracts - YISAC 2019 (26th Young Investigators’ Seminar on Analytical Chemistry)
University of Pardubice, 2019., 38.
https://hdl.handle.net/21.15107/rcub_cer_3226

Đurđić S, Vukojević V, Vlahović F, Ognjanović M, Kalcher K, Mutić J, Stanković D. Enzymatic polyphenol index biosensor based on Graphene nanoplatelets decorated with MnO2 Nanoparticles. Preparation, characterization and Analytical application. in Book of Abstracts - YISAC 2019 (26th Young Investigators’ Seminar on Analytical Chemistry). 2019;:38.
https://hdl.handle.net/21.15107/rcub_cer_3226 .

Đurđić, Slađana, Vukojević, Vesna, Vlahović, Filip, Ognjanović, Miloš, Kalcher, K, Mutić, Jelena, Stanković, Dalibor, "Enzymatic polyphenol index biosensor based on Graphene nanoplatelets decorated with MnO2 Nanoparticles. Preparation, characterization and Analytical application" in Book of Abstracts - YISAC 2019 (26th Young Investigators’ Seminar on Analytical Chemistry) (2019):38,
https://hdl.handle.net/21.15107/rcub_cer_3226 .

TY  - CONF
AU  - Vlahović, Filip
AU  - Ivanović, Saša
AU  - Zlatar, Matija
AU  - Gruden, Maja
PY  - 2018
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/6731
AB  - Density functional method with continuum solvation model is used for calculation of partition coefficient logKow and determination of lipophilicity of 22 most frequently used organophosphate type pesticides.
PB  - Belgrade : Serbian Chemical Society
C3  - Book of Abstracts - 6th Conference of Young Chemists of Serbia, 27. oktobar 2018, Belgrade
T1  - Density functional theory calculation of lipophilicity - bridging the gap between experiment and theory
SP  - 119
EP  - 119
UR  - https://hdl.handle.net/21.15107/rcub_cer_6731
ER  - 

@conference{
author = "Vlahović, Filip and Ivanović, Saša and Zlatar, Matija and Gruden, Maja",
year = "2018",
abstract = "Density functional method with continuum solvation model is used for calculation of partition coefficient logKow and determination of lipophilicity of 22 most frequently used organophosphate type pesticides.",
publisher = "Belgrade : Serbian Chemical Society",
journal = "Book of Abstracts - 6th Conference of Young Chemists of Serbia, 27. oktobar 2018, Belgrade",
title = "Density functional theory calculation of lipophilicity - bridging the gap between experiment and theory",
pages = "119-119",
url = "https://hdl.handle.net/21.15107/rcub_cer_6731"
}

Vlahović, F., Ivanović, S., Zlatar, M.,& Gruden, M.. (2018). Density functional theory calculation of lipophilicity - bridging the gap between experiment and theory. in Book of Abstracts - 6th Conference of Young Chemists of Serbia, 27. oktobar 2018, Belgrade
Belgrade : Serbian Chemical Society., 119-119.
https://hdl.handle.net/21.15107/rcub_cer_6731

Vlahović F, Ivanović S, Zlatar M, Gruden M. Density functional theory calculation of lipophilicity - bridging the gap between experiment and theory. in Book of Abstracts - 6th Conference of Young Chemists of Serbia, 27. oktobar 2018, Belgrade. 2018;:119-119.
https://hdl.handle.net/21.15107/rcub_cer_6731 .

Vlahović, Filip, Ivanović, Saša, Zlatar, Matija, Gruden, Maja, "Density functional theory calculation of lipophilicity - bridging the gap between experiment and theory" in Book of Abstracts - 6th Conference of Young Chemists of Serbia, 27. oktobar 2018, Belgrade (2018):119-119,
https://hdl.handle.net/21.15107/rcub_cer_6731 .

TY  - JOUR
AU  - Wang, Lianke
AU  - Zlatar, Matija
AU  - Vlahović, Filip
AU  - Demeshko, Serhiy
AU  - Philouze, Christian
AU  - Molton, Florian
AU  - Gennari, Marcello
AU  - Meyer, Franc
AU  - Duboc, Carole
AU  - Gruden, Maja
PY  - 2018
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/2335
AB  - The complexes [(FeLX)-X-N2S2] [in which L-N2S2 = 2,2'-(2,2'-bipryridine-6,6'-diyl)bis(1,1'-diphenylethanethiolate) and X = Cl, Br and I], characterized crystallographically earlier and here (Fe(L)Br), reveal a square pyramidal coordinated Fe-III ion. Unusually, all three complexes have intermediate spin ground states. Susceptibility measurements, powder cw X- and Q-band EPR spectra, and zero-field powder Mossbauer spectra show that all complexes display distinct magnetic anisotropy, which has been rationalized by DFT calculations.
PB  - Wiley-V C H Verlag Gmbh, Weinheim
T2  - Chemistry-A European Journal
T1  - Experimental and Theoretical Identification of the Origin of Magnetic Anisotropy in Intermediate Spin Iron(III) Complexes
VL  - 24
IS  - 20
SP  - 5091
EP  - 5094
DO  - 10.1002/chem.201705989
ER  - 

@article{
author = "Wang, Lianke and Zlatar, Matija and Vlahović, Filip and Demeshko, Serhiy and Philouze, Christian and Molton, Florian and Gennari, Marcello and Meyer, Franc and Duboc, Carole and Gruden, Maja",
year = "2018",
abstract = "The complexes [(FeLX)-X-N2S2] [in which L-N2S2 = 2,2'-(2,2'-bipryridine-6,6'-diyl)bis(1,1'-diphenylethanethiolate) and X = Cl, Br and I], characterized crystallographically earlier and here (Fe(L)Br), reveal a square pyramidal coordinated Fe-III ion. Unusually, all three complexes have intermediate spin ground states. Susceptibility measurements, powder cw X- and Q-band EPR spectra, and zero-field powder Mossbauer spectra show that all complexes display distinct magnetic anisotropy, which has been rationalized by DFT calculations.",
publisher = "Wiley-V C H Verlag Gmbh, Weinheim",
journal = "Chemistry-A European Journal",
title = "Experimental and Theoretical Identification of the Origin of Magnetic Anisotropy in Intermediate Spin Iron(III) Complexes",
volume = "24",
number = "20",
pages = "5091-5094",
doi = "10.1002/chem.201705989"
}

Wang, L., Zlatar, M., Vlahović, F., Demeshko, S., Philouze, C., Molton, F., Gennari, M., Meyer, F., Duboc, C.,& Gruden, M.. (2018). Experimental and Theoretical Identification of the Origin of Magnetic Anisotropy in Intermediate Spin Iron(III) Complexes. in Chemistry-A European Journal
Wiley-V C H Verlag Gmbh, Weinheim., 24(20), 5091-5094.
https://doi.org/10.1002/chem.201705989

Wang L, Zlatar M, Vlahović F, Demeshko S, Philouze C, Molton F, Gennari M, Meyer F, Duboc C, Gruden M. Experimental and Theoretical Identification of the Origin of Magnetic Anisotropy in Intermediate Spin Iron(III) Complexes. in Chemistry-A European Journal. 2018;24(20):5091-5094.
doi:10.1002/chem.201705989 .

Wang, Lianke, Zlatar, Matija, Vlahović, Filip, Demeshko, Serhiy, Philouze, Christian, Molton, Florian, Gennari, Marcello, Meyer, Franc, Duboc, Carole, Gruden, Maja, "Experimental and Theoretical Identification of the Origin of Magnetic Anisotropy in Intermediate Spin Iron(III) Complexes" in Chemistry-A European Journal, 24, no. 20 (2018):5091-5094,
https://doi.org/10.1002/chem.201705989 . .

TY  - JOUR
AU  - Vlahović, Filip
AU  - Ivanović, Saša
AU  - Zlatar, Matija
AU  - Gruden, Maja
PY  - 2017
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/2107
AB  - Density functional method with continuum solvation model is used for the calculation of the partition coefficient log KOW and the determination of lipophilicity of 22 most frequently used organophosphate type pesticides. Excellent agreement with experimental data is obtained using three different density functional approximations (one local, one general gradient and one hybrid), and our results highlight DFT as a reliable and trustworthy method for the calculation of lipophilicity for this important class of molecules. Furthermore, the calculated lipophilicity results are associated with the experimentally determined LD50 and LC50 values, showing that the most toxic pesticides are those with transient characteristics (medium lipophilicity), although this conclusion must be taken with a caution, due to the many factors influencing the ingestion and action of a certain substance in the body besides lipophilicity.
PB  - Belgrade: Serbian Chemical Society
T2  - Journal of the Serbian Chemical Society
T1  - Density functional theory calculation of lipophilicity for organophosphate type pesticides
VL  - 82
IS  - 12
SP  - 1369
EP  - 1378
DO  - 10.2298/JSC170725104V
ER  - 

@article{
author = "Vlahović, Filip and Ivanović, Saša and Zlatar, Matija and Gruden, Maja",
year = "2017",
abstract = "Density functional method with continuum solvation model is used for the calculation of the partition coefficient log KOW and the determination of lipophilicity of 22 most frequently used organophosphate type pesticides. Excellent agreement with experimental data is obtained using three different density functional approximations (one local, one general gradient and one hybrid), and our results highlight DFT as a reliable and trustworthy method for the calculation of lipophilicity for this important class of molecules. Furthermore, the calculated lipophilicity results are associated with the experimentally determined LD50 and LC50 values, showing that the most toxic pesticides are those with transient characteristics (medium lipophilicity), although this conclusion must be taken with a caution, due to the many factors influencing the ingestion and action of a certain substance in the body besides lipophilicity.",
publisher = "Belgrade: Serbian Chemical Society",
journal = "Journal of the Serbian Chemical Society",
title = "Density functional theory calculation of lipophilicity for organophosphate type pesticides",
volume = "82",
number = "12",
pages = "1369-1378",
doi = "10.2298/JSC170725104V"
}

Vlahović, F., Ivanović, S., Zlatar, M.,& Gruden, M.. (2017). Density functional theory calculation of lipophilicity for organophosphate type pesticides. in Journal of the Serbian Chemical Society
Belgrade: Serbian Chemical Society., 82(12), 1369-1378.
https://doi.org/10.2298/JSC170725104V

Vlahović F, Ivanović S, Zlatar M, Gruden M. Density functional theory calculation of lipophilicity for organophosphate type pesticides. in Journal of the Serbian Chemical Society. 2017;82(12):1369-1378.
doi:10.2298/JSC170725104V .

Vlahović, Filip, Ivanović, Saša, Zlatar, Matija, Gruden, Maja, "Density functional theory calculation of lipophilicity for organophosphate type pesticides" in Journal of the Serbian Chemical Society, 82, no. 12 (2017):1369-1378,
https://doi.org/10.2298/JSC170725104V . .

TY  - JOUR
AU  - Dostanić, Jasmina
AU  - Lončarević, Davor
AU  - Zlatar, Matija
AU  - Vlahović, Filip
AU  - Jovanović, Dušan M.
PY  - 2016
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/2910
AB  - A series of arylazo pyridone dyes was synthesized by changing the type of the substituent group in the diazo moiety, ranging from strong electron-donating to strong electron-withdrawing groups. The structural and electronic properties of the investigated dyes was calculated at the M062X/6-31 + G(d,p) level of theory. The observed good linear correlations between atomic charges and Hammett sigma(p) constants provided a basis to discuss the transmission of electronic substituent effects through a dye framework. The reactivity of synthesized dyes was tested through their decolorization efficiency in TiO2 photocatalytic system (Degussa P-25). Quantitative structure activity relationship analysis revealed a strong correlation between reactivity of investigated dyes and Hammett substituent constants. The reaction was facilitated by electron-withdrawing groups, and retarded by electron-donating ones. Quantum mechanical calculations was used in order to describe the mechanism of the photocatalytic oxidation reactions of investigated dyes and interpret their reactivities within the framework of the Density Functional Theory (DFT). According to DFT based reactivity descriptors, i.e. Fukui functions and local softness, the active site moves from azo nitrogen atom linked to benzene ring to pyridone carbon atom linked to azo bond, going from dyes with electron-donating groups to dyes with electron-withdrawing groups.
PB  - Elsevier
T2  - Journal of Hazardous Materials
T1  - Quantitative structure-activity relationship analysis of substituted arylazo pyridone dyes in photocatalytic system: Experimental and theoretical study
VL  - 316
SP  - 26
EP  - 33
DO  - 10.1016/j.jhazmat.2016.05.015
ER  - 

@article{
author = "Dostanić, Jasmina and Lončarević, Davor and Zlatar, Matija and Vlahović, Filip and Jovanović, Dušan M.",
year = "2016",
abstract = "A series of arylazo pyridone dyes was synthesized by changing the type of the substituent group in the diazo moiety, ranging from strong electron-donating to strong electron-withdrawing groups. The structural and electronic properties of the investigated dyes was calculated at the M062X/6-31 + G(d,p) level of theory. The observed good linear correlations between atomic charges and Hammett sigma(p) constants provided a basis to discuss the transmission of electronic substituent effects through a dye framework. The reactivity of synthesized dyes was tested through their decolorization efficiency in TiO2 photocatalytic system (Degussa P-25). Quantitative structure activity relationship analysis revealed a strong correlation between reactivity of investigated dyes and Hammett substituent constants. The reaction was facilitated by electron-withdrawing groups, and retarded by electron-donating ones. Quantum mechanical calculations was used in order to describe the mechanism of the photocatalytic oxidation reactions of investigated dyes and interpret their reactivities within the framework of the Density Functional Theory (DFT). According to DFT based reactivity descriptors, i.e. Fukui functions and local softness, the active site moves from azo nitrogen atom linked to benzene ring to pyridone carbon atom linked to azo bond, going from dyes with electron-donating groups to dyes with electron-withdrawing groups.",
publisher = "Elsevier",
journal = "Journal of Hazardous Materials",
title = "Quantitative structure-activity relationship analysis of substituted arylazo pyridone dyes in photocatalytic system: Experimental and theoretical study",
volume = "316",
pages = "26-33",
doi = "10.1016/j.jhazmat.2016.05.015"
}

Dostanić, J., Lončarević, D., Zlatar, M., Vlahović, F.,& Jovanović, D. M.. (2016). Quantitative structure-activity relationship analysis of substituted arylazo pyridone dyes in photocatalytic system: Experimental and theoretical study. in Journal of Hazardous Materials
Elsevier., 316, 26-33.
https://doi.org/10.1016/j.jhazmat.2016.05.015

Dostanić J, Lončarević D, Zlatar M, Vlahović F, Jovanović DM. Quantitative structure-activity relationship analysis of substituted arylazo pyridone dyes in photocatalytic system: Experimental and theoretical study. in Journal of Hazardous Materials. 2016;316:26-33.
doi:10.1016/j.jhazmat.2016.05.015 .

Dostanić, Jasmina, Lončarević, Davor, Zlatar, Matija, Vlahović, Filip, Jovanović, Dušan M., "Quantitative structure-activity relationship analysis of substituted arylazo pyridone dyes in photocatalytic system: Experimental and theoretical study" in Journal of Hazardous Materials, 316 (2016):26-33,
https://doi.org/10.1016/j.jhazmat.2016.05.015 . .

TY  - JOUR
AU  - Dostanić, Jasmina
AU  - Lončarević, Davor
AU  - Zlatar, Matija
AU  - Vlahović, Filip
AU  - Jovanović, Dušan M.
PY  - 2016
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/1851
AB  - A series of arylazo pyridone dyes was synthesized by changing the type of the substituent group in the diazo moiety, ranging from strong electron-donating to strong electron-withdrawing groups. The structural and electronic properties of the investigated dyes was calculated at the M062X/6-31 + G(d,p) level of theory. The observed good linear correlations between atomic charges and Hammett sigma(p) constants provided a basis to discuss the transmission of electronic substituent effects through a dye framework. The reactivity of synthesized dyes was tested through their decolorization efficiency in TiO2 photocatalytic system (Degussa P-25). Quantitative structure activity relationship analysis revealed a strong correlation between reactivity of investigated dyes and Hammett substituent constants. The reaction was facilitated by electron-withdrawing groups, and retarded by electron-donating ones. Quantum mechanical calculations was used in order to describe the mechanism of the photocatalytic oxidation reactions of investigated dyes and interpret their reactivities within the framework of the Density Functional Theory (DFT). According to DFT based reactivity descriptors, i.e. Fukui functions and local softness, the active site moves from azo nitrogen atom linked to benzene ring to pyridone carbon atom linked to azo bond, going from dyes with electron-donating groups to dyes with electron-withdrawing groups.
PB  - Elsevier
T2  - Journal of Hazardous Materials
T1  - Quantitative structure-activity relationship analysis of substituted arylazo pyridone dyes in photocatalytic system: Experimental and theoretical study
VL  - 316
SP  - 26
EP  - 33
DO  - 10.1016/j.jhazmat.2016.05.015
ER  - 

@article{
author = "Dostanić, Jasmina and Lončarević, Davor and Zlatar, Matija and Vlahović, Filip and Jovanović, Dušan M.",
year = "2016",
abstract = "A series of arylazo pyridone dyes was synthesized by changing the type of the substituent group in the diazo moiety, ranging from strong electron-donating to strong electron-withdrawing groups. The structural and electronic properties of the investigated dyes was calculated at the M062X/6-31 + G(d,p) level of theory. The observed good linear correlations between atomic charges and Hammett sigma(p) constants provided a basis to discuss the transmission of electronic substituent effects through a dye framework. The reactivity of synthesized dyes was tested through their decolorization efficiency in TiO2 photocatalytic system (Degussa P-25). Quantitative structure activity relationship analysis revealed a strong correlation between reactivity of investigated dyes and Hammett substituent constants. The reaction was facilitated by electron-withdrawing groups, and retarded by electron-donating ones. Quantum mechanical calculations was used in order to describe the mechanism of the photocatalytic oxidation reactions of investigated dyes and interpret their reactivities within the framework of the Density Functional Theory (DFT). According to DFT based reactivity descriptors, i.e. Fukui functions and local softness, the active site moves from azo nitrogen atom linked to benzene ring to pyridone carbon atom linked to azo bond, going from dyes with electron-donating groups to dyes with electron-withdrawing groups.",
publisher = "Elsevier",
journal = "Journal of Hazardous Materials",
title = "Quantitative structure-activity relationship analysis of substituted arylazo pyridone dyes in photocatalytic system: Experimental and theoretical study",
volume = "316",
pages = "26-33",
doi = "10.1016/j.jhazmat.2016.05.015"
}

Dostanić, J., Lončarević, D., Zlatar, M., Vlahović, F.,& Jovanović, D. M.. (2016). Quantitative structure-activity relationship analysis of substituted arylazo pyridone dyes in photocatalytic system: Experimental and theoretical study. in Journal of Hazardous Materials
Elsevier., 316, 26-33.
https://doi.org/10.1016/j.jhazmat.2016.05.015

Dostanić J, Lončarević D, Zlatar M, Vlahović F, Jovanović DM. Quantitative structure-activity relationship analysis of substituted arylazo pyridone dyes in photocatalytic system: Experimental and theoretical study. in Journal of Hazardous Materials. 2016;316:26-33.
doi:10.1016/j.jhazmat.2016.05.015 .

Dostanić, Jasmina, Lončarević, Davor, Zlatar, Matija, Vlahović, Filip, Jovanović, Dušan M., "Quantitative structure-activity relationship analysis of substituted arylazo pyridone dyes in photocatalytic system: Experimental and theoretical study" in Journal of Hazardous Materials, 316 (2016):26-33,
https://doi.org/10.1016/j.jhazmat.2016.05.015 . .

TY  - JOUR
AU  - Anđelković, Ljubica
AU  - Stepanović, Stepan
AU  - Vlahović, Filip
AU  - Zlatar, Matija
AU  - Gruden, Maja
PY  - 2016
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/2909
AB  - A detailed Density Functional Theory (DFT) analysis was performed in order to study the multimode Jahn-Teller (JT) problem in the electronic ground state of manganese phthalocyanine (MnPc). A comparison with the magnesium phthalocyanine ion (MgPc-) and the phthalocyanine trianion (Pc3-), also prone to the JT effect, is presented. Our results clarify the origin and provide the microscopic insight into the symmetry breaking process. The JT distortion is highly influenced by the coordination of phthalocyanine to the Mn-II ion, and occurs over the whole system, while the MgPc- complex ion possesses mainly ligand-based instability.
PB  - Royal Soc Chemistry, Cambridge
T2  - Physical Chemistry Chemical Physics
T1  - Resolving the origin of the multimode Jahn-Teller effect in metallophthalocyanines
VL  - 18
IS  - 42
SP  - 29122
EP  - 29130
DO  - 10.1039/c6cp03859j
ER  - 

@article{
author = "Anđelković, Ljubica and Stepanović, Stepan and Vlahović, Filip and Zlatar, Matija and Gruden, Maja",
year = "2016",
abstract = "A detailed Density Functional Theory (DFT) analysis was performed in order to study the multimode Jahn-Teller (JT) problem in the electronic ground state of manganese phthalocyanine (MnPc). A comparison with the magnesium phthalocyanine ion (MgPc-) and the phthalocyanine trianion (Pc3-), also prone to the JT effect, is presented. Our results clarify the origin and provide the microscopic insight into the symmetry breaking process. The JT distortion is highly influenced by the coordination of phthalocyanine to the Mn-II ion, and occurs over the whole system, while the MgPc- complex ion possesses mainly ligand-based instability.",
publisher = "Royal Soc Chemistry, Cambridge",
journal = "Physical Chemistry Chemical Physics",
title = "Resolving the origin of the multimode Jahn-Teller effect in metallophthalocyanines",
volume = "18",
number = "42",
pages = "29122-29130",
doi = "10.1039/c6cp03859j"
}

Anđelković, L., Stepanović, S., Vlahović, F., Zlatar, M.,& Gruden, M.. (2016). Resolving the origin of the multimode Jahn-Teller effect in metallophthalocyanines. in Physical Chemistry Chemical Physics
Royal Soc Chemistry, Cambridge., 18(42), 29122-29130.
https://doi.org/10.1039/c6cp03859j

Anđelković L, Stepanović S, Vlahović F, Zlatar M, Gruden M. Resolving the origin of the multimode Jahn-Teller effect in metallophthalocyanines. in Physical Chemistry Chemical Physics. 2016;18(42):29122-29130.
doi:10.1039/c6cp03859j .

Anđelković, Ljubica, Stepanović, Stepan, Vlahović, Filip, Zlatar, Matija, Gruden, Maja, "Resolving the origin of the multimode Jahn-Teller effect in metallophthalocyanines" in Physical Chemistry Chemical Physics, 18, no. 42 (2016):29122-29130,
https://doi.org/10.1039/c6cp03859j . .

TY  - JOUR
AU  - Anđelković, Ljubica
AU  - Stepanović, Stepan
AU  - Vlahović, Filip
AU  - Zlatar, Matija
AU  - Gruden, Maja
PY  - 2016
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/1928
AB  - A detailed Density Functional Theory (DFT) analysis was performed in order to study the multimode Jahn-Teller (JT) problem in the electronic ground state of manganese phthalocyanine (MnPc). A comparison with the magnesium phthalocyanine ion (MgPc-) and the phthalocyanine trianion (Pc3-), also prone to the JT effect, is presented. Our results clarify the origin and provide the microscopic insight into the symmetry breaking process. The JT distortion is highly influenced by the coordination of phthalocyanine to the Mn-II ion, and occurs over the whole system, while the MgPc- complex ion possesses mainly ligand-based instability.
PB  - Royal Soc Chemistry, Cambridge
T2  - Physical Chemistry Chemical Physics
T1  - Resolving the origin of the multimode Jahn-Teller effect in metallophthalocyanines
VL  - 18
IS  - 42
SP  - 29122
EP  - 29130
DO  - 10.1039/c6cp03859j
ER  - 

@article{
author = "Anđelković, Ljubica and Stepanović, Stepan and Vlahović, Filip and Zlatar, Matija and Gruden, Maja",
year = "2016",
abstract = "A detailed Density Functional Theory (DFT) analysis was performed in order to study the multimode Jahn-Teller (JT) problem in the electronic ground state of manganese phthalocyanine (MnPc). A comparison with the magnesium phthalocyanine ion (MgPc-) and the phthalocyanine trianion (Pc3-), also prone to the JT effect, is presented. Our results clarify the origin and provide the microscopic insight into the symmetry breaking process. The JT distortion is highly influenced by the coordination of phthalocyanine to the Mn-II ion, and occurs over the whole system, while the MgPc- complex ion possesses mainly ligand-based instability.",
publisher = "Royal Soc Chemistry, Cambridge",
journal = "Physical Chemistry Chemical Physics",
title = "Resolving the origin of the multimode Jahn-Teller effect in metallophthalocyanines",
volume = "18",
number = "42",
pages = "29122-29130",
doi = "10.1039/c6cp03859j"
}

Anđelković, L., Stepanović, S., Vlahović, F., Zlatar, M.,& Gruden, M.. (2016). Resolving the origin of the multimode Jahn-Teller effect in metallophthalocyanines. in Physical Chemistry Chemical Physics
Royal Soc Chemistry, Cambridge., 18(42), 29122-29130.
https://doi.org/10.1039/c6cp03859j

Anđelković L, Stepanović S, Vlahović F, Zlatar M, Gruden M. Resolving the origin of the multimode Jahn-Teller effect in metallophthalocyanines. in Physical Chemistry Chemical Physics. 2016;18(42):29122-29130.
doi:10.1039/c6cp03859j .

Anđelković, Ljubica, Stepanović, Stepan, Vlahović, Filip, Zlatar, Matija, Gruden, Maja, "Resolving the origin of the multimode Jahn-Teller effect in metallophthalocyanines" in Physical Chemistry Chemical Physics, 18, no. 42 (2016):29122-29130,
https://doi.org/10.1039/c6cp03859j . .

TY  - JOUR
AU  - Vlahović, Filip
AU  - Perić, Marko
AU  - Gruden-Pavlović, Maja
AU  - Zlatar, Matija
PY  - 2015
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/1658
AB  - Herein, we present the systematic, comparative computational study of the d - d transitions in a series of first row transition metal hexaaqua complexes, [M(H2O)(6)](n+) (M2+/3+ = V2+/3+, Cr2+/3+, Mn2+/3+, Fe2+/3+, Co2+/3+, Ni2+) by the means of Time-dependent Density Functional Theory (TD-DFT) and Ligand Field Density Functional Theory (LF-DFT). Influence of various exchange-correlation (XC) approximations have been studied, and results have been compared to the experimental transition energies, as well as, to the previous high-level ab initio calculations. TD-DFT gives satisfactory results in the cases of d(2), d(4), and low-spin d(6) complexes, but fails in the cases when transitions depend only on the ligand field splitting, and for states with strong character of double excitation. LF-DFT, as a non-empirical approach to the ligand field theory, takes into account in a balanced way both dynamic and non-dynamic correlation effects and hence accurately describes the multiplets of transition metal complexes, even in difficult cases such as sextet-quartet splitting in d(5) complexes. Use of the XC functionals designed for the accurate description of the spin-state splitting, e.g., OPBE, OPBE0, or SSB-D, is found to be crucial for proper prediction of the spin-forbidden excitations by LF-DFT. It is shown that LF-DFT is a valuable alternative to both TD-DFT and ab initio methods.
PB  - Amer Inst Physics, Melville
T2  - Journal of Chemical Physics
T1  - Assessment of TD-DFT and LF-DFT for study of d - d transitions in first row transition metal hexaaqua complexes
VL  - 142
IS  - 21
SP  - 214111
DO  - 10.1063/1.4922111
ER  - 

@article{
author = "Vlahović, Filip and Perić, Marko and Gruden-Pavlović, Maja and Zlatar, Matija",
year = "2015",
abstract = "Herein, we present the systematic, comparative computational study of the d - d transitions in a series of first row transition metal hexaaqua complexes, [M(H2O)(6)](n+) (M2+/3+ = V2+/3+, Cr2+/3+, Mn2+/3+, Fe2+/3+, Co2+/3+, Ni2+) by the means of Time-dependent Density Functional Theory (TD-DFT) and Ligand Field Density Functional Theory (LF-DFT). Influence of various exchange-correlation (XC) approximations have been studied, and results have been compared to the experimental transition energies, as well as, to the previous high-level ab initio calculations. TD-DFT gives satisfactory results in the cases of d(2), d(4), and low-spin d(6) complexes, but fails in the cases when transitions depend only on the ligand field splitting, and for states with strong character of double excitation. LF-DFT, as a non-empirical approach to the ligand field theory, takes into account in a balanced way both dynamic and non-dynamic correlation effects and hence accurately describes the multiplets of transition metal complexes, even in difficult cases such as sextet-quartet splitting in d(5) complexes. Use of the XC functionals designed for the accurate description of the spin-state splitting, e.g., OPBE, OPBE0, or SSB-D, is found to be crucial for proper prediction of the spin-forbidden excitations by LF-DFT. It is shown that LF-DFT is a valuable alternative to both TD-DFT and ab initio methods.",
publisher = "Amer Inst Physics, Melville",
journal = "Journal of Chemical Physics",
title = "Assessment of TD-DFT and LF-DFT for study of d - d transitions in first row transition metal hexaaqua complexes",
volume = "142",
number = "21",
pages = "214111",
doi = "10.1063/1.4922111"
}

Vlahović, F., Perić, M., Gruden-Pavlović, M.,& Zlatar, M.. (2015). Assessment of TD-DFT and LF-DFT for study of d - d transitions in first row transition metal hexaaqua complexes. in Journal of Chemical Physics
Amer Inst Physics, Melville., 142(21), 214111.
https://doi.org/10.1063/1.4922111

Vlahović F, Perić M, Gruden-Pavlović M, Zlatar M. Assessment of TD-DFT and LF-DFT for study of d - d transitions in first row transition metal hexaaqua complexes. in Journal of Chemical Physics. 2015;142(21):214111.
doi:10.1063/1.4922111 .

Vlahović, Filip, Perić, Marko, Gruden-Pavlović, Maja, Zlatar, Matija, "Assessment of TD-DFT and LF-DFT for study of d - d transitions in first row transition metal hexaaqua complexes" in Journal of Chemical Physics, 142, no. 21 (2015):214111,
https://doi.org/10.1063/1.4922111 . .