Stevan Armaković

Stevan Armaković
University of Novi Sad · Department of Physics

PhD

About

215
Publications
51,469
Reads
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4,365
Citations
Additional affiliations
November 2019 - present
University of Novi Sad
Position
  • Professor (Assistant)
January 2015 - present
University of Novi Sad
Position
  • Professor
Description
  • Application of computational molecular modeling tools for investigation of structural, reactive, adsorption, transport and optoelectronic properties of various molecules, ionic liquids and nanostructures. (Photo)catalysis and environmental protection.
January 2012 - January 2015
University of Novi Sad
Position
  • Research Assistant

Publications

Publications (215)
Article
Full-text available
The combination of TiO2 with zeolites has emerged as a transformative strategy to enhance photocatalytic performance for environmental applications. The combination of zeolites’ regular pore structure, high surface area, and adsorption capacity with the photocatalytic properties of TiO2 allows synergistic effects, significantly improving the remova...
Article
Full-text available
This study investigates the nonlinear optical (NLO) properties of a newly synthesized pyrimidine derivative, N-(4-(4-fluorophenyl)-6-isopropyl-5-(methoxymethyl)pyrimidin-2-yl)-N-methylmethanesulfonamide (PMMS), with potential applications in advanced optical devices. The structure of PMMS was confirmed by single-crystal X-ray diffraction (SCXRD), a...
Article
Full-text available
This study investigates the characterization and performance of self-cleaning TiO2 surfaces synthesized through a one-step preparation process, followed by enhancement via plasma treatment. The process involved coating aluminum foil with an acrylic paint mixture containing nanoparticles of different mass compositions and subsequent plasma treatment...
Article
This research observed the interaction between carbon nanotubes (CTs) and ephedrine (EH) molecules through a comprehensive utilization of density functional theory (DFT) and density functional tight-binding (DFTB) calculations applied to both periodic and isolated structures. EH, as a prevalent pharmaceutical pollutant, interacts with CTs and promi...
Article
Raising awareness of the importance of protecting the environment generates ever-increasing efforts of chemists and material scientists who seek new chemical compounds, production methods, and new types of surfaces and materials with self-cleaning abilities. Taking into consideration the data on increasing pollutant levels in the environment, mater...
Article
Full-text available
In this study, Cu-doped TiO2 combined with natural zeolite (ZT) was synthesized and applied as a fixed powder layer on poly(methyl methacrylate) (PMMA) tablets. The material’s morphology, structural, and chemical properties were characterized using high-resolution scanning electron microscopy, Raman spectroscopy, and Brunauer–Emmett–Teller analysis...
Article
Full-text available
Sunscreen molecules play a critical role in protecting skin from ultraviolet radiation, yet their efficient detection and separation pose challenges in environmental and analytical contexts. In this work, we employ a multilevel modeling approach to investigate the molecular interactions between representative sunscreen molecules and the polydimethy...
Article
Full-text available
In this study, we developed TiO2-coated aluminum (TiO2/Al) surfaces using eco-friendly methods to create efficient and environmentally friendly photoactive materials with the potential to enhance water purification systems. TiO2 particles were deposited onto aluminum foil surfaces via a spray method, followed by heat treatment at 200 °C for 15 min....
Article
Full-text available
Bee alarm pheromones are essential molecules that are present in beehives when some threats occur in the bee population. In this work, we have applied multilevel modeling techniques to understand molecular interactions between representative bee alarm pheromones and polymers such as polymethyl siloxane (PDMS), polyethylene glycol (PEG), and their b...
Article
Full-text available
This comprehensive review covers recent advancements in utilizing various types of polymers and their modifications as photocatalysts for the removal of pharmaceutical contaminants from water. It also considers polymers that enhance the photocatalytic properties of other materials, highlighting their dual role in improving water purification effici...
Article
Full-text available
A simple yet convenient nucleophile-induced synthetic route for the construction of thermally stable fluorescent active functionalized stilbenes has been delineated. The nucleophile-induced base encouraged synthetic protocol was performed under mild conditions without harming the environment and products were achieved in good yields. The synthesize...
Article
In the current study, we designed three novel compounds by merging two valuable nitrogen-containing pharmacophores, namely dihydropyrimidine (DHPM) and azole, within a single molecule. To obtain the target molecules, azole-linked benzaldehydes were initially synthesized via nucleophilic aromatic substitution reaction between 4-fluorobenzaldehyde an...
Article
Full-text available
The Autonomous Province (AP) of Vojvodina in Serbia is blessed with abundant surface water resources yet suffers from significant organic pollution due to inadequate waste management practices. In line with AP Vojvodina’s sustainability strategy, this project focuses on developing innovative technologies for managing industrial waste and removing o...
Article
Full-text available
The study comprehensively investigates the design and performance of self-cleaning surfaces fabricated by coating aluminum foil with an acrylic paint matrix enriched with different content of titanium dioxide (TiO2) nanoparticles. The main goal was to assess the self-cleaning characteristics of the surfaces obtained. This study employs scanning ele...
Article
The inadequate existence of practical techniques for water purification poses a prominent and widespread global environmental challenge. This study aims to clarify the efficacy of xanthan application in the photocatalytic removal of nadolol, pindolol, and cefoperazone from water reservoirs. Under the influence of a simulated solar light source, xan...
Article
Cefoperazone is a widely utilized antibiotic from the cephalosporins group to treat bacterial infections. Nevertheless, due to its extensive use as a β-lactam antibiotic, it has been found to accumulate in aquatic environments, leading to notable adverse effects on flora and fauna. Consequently, there arises a necessity for its removal from the env...
Poster
Full-text available
Pharmaceuticals such as nadolol (NAD) and cefoperazone (CEF) have been detected in natural waters and recognized as emerging pollutants with notable adverse effects on living organisms. Thanks to atomistic calculations, it is possible to predict the stability of pollutants and, thus, the efficiency of their removal from water. According to experime...
Conference Paper
Water contamination from organic pollutants, particularly synthetic organic dyes, significantly threatens water quality and human health. These dyes, widely utilized in textiles, printing, and photography industries, are characterized by their large-scale production, toxicity, and slow biodegradation. Rhodamine B is particularly concerning among th...
Poster
Full-text available
The goal of validation is to provide an optimized method that provides reliable and accurate results. Optimization and validation of the Reversed-Phase High-Performance Liquid Chromatography (RP-HPLC) method are highly significant to pharmacy, agriculture, biomedicine, etc. This method is used for qualitative and quantitative analysis and quality c...
Article
Full-text available
Our study provides valuable insights into the photoinduced degradation of nadolol in the Danube River through catalytic oxidation with radicals. The presence of H2O2 under UV and UV-LED irradiation significantly enhanced degradation efficiency. The water matrix complexity had a significant impact on process efficiency. Nitrate, chloride, and sulfat...
Conference Paper
Full-text available
In light of the scarcity of consumable water, it is imperative to discover an effective and environmentally friendly approach for treating contaminated water. Advanced oxidation processes, which leverage the powerful • OH radicals have proven to be effective in the degradation of organic micropollutants such as nadolol (NAD). Therefore, understandi...
Article
This research aimed to identify the plant bioregulator with lower environmental risk for improving fruit and grape production through the comprehensive field, laboratory, and computational experiments. Plant bioregulators are compounds playing a vital role in the development of plants, regulating diverse cellular processes. Among these compounds, O...
Article
Full-text available
β-blockers are known to have negative effects on fish and other aquatic animal species, so their removal is key for preserving aquatic ecosystems. To reduce the risks related to β-blockers, it is necessary to assess their effects and develop more effective treatments such as advanced oxidation processes. Improving sewage treatments is a critical ap...
Article
Developing modifiable natural products those having antiviral activities against SARS-CoV-2 is a key research area which is popular in current scenario of COVID pandemic. A diaryl heptanoid curcumin and its derivatives are already presenting promising candidates for anti-viral drug development. We have synthesized single crystals of a dimethylamino...
Article
Full-text available
The emerging interest in the field of coordination chemistry and their biological applications has created a novel impact in the field of chemical biology. With this motivation, in this work we have synthesized a novel benzimidazole derived imine ligand, 2-((E)-((1H-benzo[d]-2-yl)methylimino)methyl)-4-fluorophenol (HBMF) and its Co(III) and Cu(II)...
Article
Full-text available
Due to the inability of conventional wastewater treatment procedures to remove organic pharmaceutical pollutants, active pharmaceutical components remain in wastewater and even reach tap water. In terms of pharmaceutical pollutants, the scientific community focuses on β-blockers due to their extensive (over)usage and moderately high solubility. In...
Article
Full-text available
Titanium dioxide (TiO2), one of the most frequently used materials in general, has emerged as an excellent photocatalytic material for environmental applications. In this review, principles and mechanisms of the photocatalytic activity of TiO2 have been analyzed. Structural and physical specificities of TiO2 nanoparticles, such as morphology, cryst...
Article
In this study, we conducted an extensive computational investigation using various theoretical approaches to elucidate the molecular-level interactions between ten representative volatile organic compounds (VOCs) and functionalized graphene nanosheets. Our...
Poster
Full-text available
Among pharmaceuticals in natural and wastewater, a significant increase is noted for β-blockers due to the rise in cardiovascular diseases. Usually, β-blockers are present in the environment in a mixture or combined with various organic pollutants. To prevent and eliminate β-blockers from the environment, there is a need for new efficient methods a...
Article
Experimental and theoretical investigations of a novel compound, Orphenadrinium dihydrogen citrate (ODC) are reported. Wavenumbers are assigned by means of vibrational spectroscopy. The stability in solvents was tested by adding water, DMSO, and methanol to different solvent models. The solvation energies are −21.65 (acetone), –22.49 (DMSO) and –22...
Article
Full-text available
Water pollution is a significant issue nowadays. Among the many different technologies for water purification, photocatalysis is a very promising and environment-friendly approach. In this study, the photocatalytic activity of Sr0.9La0.1TiO3 (SLTO) and Sr0.25Ca0.25Na0.25Pr0.25TiO3 (SCNPTO) nano-sized powders were evaluated by degradation of pindolo...
Poster
Full-text available
Recent events worldwide have reminded us that emerging challenges in front of humanity can be solved only through collaboration. Amidst the Covid19 outbreak, vaccines and health systems stood as the last sentinels of human existence. The ongoing energy crisis shows us that investment in sustainable energy sources should be intensified, while the po...
Conference Paper
Full-text available
Pharmaceuticals such as β-blockers have been widely recognized as a continuous threat to the environment. These compounds are discharged into the aquatic environment, while the traditional wastewater treatment plants (WWTP) cannot perform their efficient removal. Nadolol, a representative of the β-blockers family, has been detected in the treated w...
Conference Paper
Pesticides are chemicals that are widely used in agriculture. They have several benefits, such as controlling harmful organisms and weeds that destroy crops and threaten people's lives. They also help farmers increase crop yields to provide enough food resources for a growing population, decrease food costs, and prevent sickness caused by moldy foo...
Article
Cefoperazone belongs to the third generation of cephalosporin antibiotics. It is accumulated in water due to its overuse and causes bacterial, environmental, and health issues. In this work, the efficiency of photocatalytic degradation of cefoperazone was studied using different types of radiation (simulated solar, UV, and LED) in the presence of d...
Article
Nadolol (NAD), one of the representatives of β-blockers, is used to treat cardiovascular diseases such as angina and hypertension. Due to its frequent use, it has been detected in hospital wastewater from which it is not removed efficiently enough, so it reaches natural waters. The lack of a satisfactorily efficient method for removing NAD from was...
Article
Full-text available
This study investigated the potential of zeolites (NH4BETA, NH4ZSM-5, and NaY) to remove two frequently used dyes, methylene blue (MB) and rhodamine B (RB), from an aqueous environment. The removal of dyes with zeolites was performed via two mechanisms: adsorption and photocatalysis. Removal of dyes through adsorption was achieved by studying the F...
Article
We present the atomistica.online, a web application for generating input files for the ORCA molecular modelling package. atomistica.online is entirely made with the Anvil platform, which allows the development of web applications using only Python programming language. ORCA is one of the most, if not the most, powerful molecular modelling tools cov...
Poster
Full-text available
Cefoperazone belongs to the third generation of cephalosporin antibiotics. It is accumulated in water due to its overuse and causes bacterial, environmental, and health issues. In this work, the efficiency of photocatalytic degradation of cefoperazone was studied using different types of radiation (simulated solar, UV, and LED) in the presence of d...
Article
Recent findings have shown that the controlled release of anesthetic molecules via adsorption by nanomaterials is a promising approach to prolonging the effects of local anesthesia. In this work, we have addressed the interactions between graphene and the best-known dental anesthetic molecules: novocaine, lidocaine, and articaine, intending to cont...
Conference Paper
Water pollution is a significant issue nowadays. Among many different technologies for water purification, photocatalysis is a very promising environmental-friendly approach [1]. In this study, a photocatalytic activity of Sr0.9La0.1TiO3 and Sr0.25Ca0.25Na0.25Pr0.25TiO3 nano-sized powders were evaluated by degradation of metoprolol (MET) and pindol...
Article
Full-text available
Single-walled carbon nanotubes (SWCNTs) are well-known for their excellent electrical conductivity. One promising application for SWCNT-based thin films is as transparent electrodes for uncooled mid-IR detectors (MIR). In this paper, a combination of computational and experimental studies were performed to understand the chemistry behind the stabil...
Article
In this article, the synthesis, experimental vibrational spectroscopic analysis (FT-IR and FT-Raman) and theoretical calculations of Quiniline derivative 3-[(4-Carboxyphenyl) carbamoyl]-4-hydroxy-2-oxo-1, 2-dihydroxy quinoline-6-carboxylic acid (CPCHODQ6C) were studied. The investigation of the IR and Raman spectra of the molecule under study, supp...
Article
The current emergence of drug-resistant and multidrug-resistant (MDR) Mycobacterium tuberculosis (Mtb) strains has complicated and hampered attempts to eliminate or considerably reduce the global prevalence of the often life-threatening disease tuberculosis (TB). Hence, the development of novel antitubercular agents is crucial to combat this challe...
Preprint
Full-text available
The spectral characterization of 6-Chloro-N-(3-iodo-4-methylphenyl)-pyrazine-2-carboxamide (CIMPPC) was executed by FT-IR and FT-Raman spectroscopic methods and density functional theory (DFT) computations have been carried using B3LYP/gen method. On the basis of potential energy distribution (PED) the vibrational assignments of the wavenumbers wer...
Preprint
Full-text available
By FT-IR, FT-Raman and DFT computations spectral characterization of 3-[(4-Carboxyphenyl) carbamoyl]-4-hydroxy-2-oxo-1, 2-dihydroxy quinoline-6-carboxylic acid was performed. Computational calculations were done using B3LYP/6-31G(d’) basis set. Vibrational assignments of wavenumbers were performed on the basis of potential energy distribution. Dono...
Preprint
Full-text available
1,7,8,9-tetrachloro-10,10-dimethoxy-4-[3-(4-benzylpiperazine-1-yl)propyl]-4-azatricyclo[5.2.1.02,6] dec-8-ene-3, 5-dione (TCDBPAD) have been calculated theoretically to obtain optimized geometry, vibrational frequencies and corresponding vibrational assignments. Charge transfer within the molecule was evaluated using HOMO and LUMO analysis. By hype...
Article
Full-text available
Amiloride (AMI) is a representative of diuretics. Among other purposes, it is utilized for high blood pressure or swelling induced by heart failure. While it is identified as one of the safest medicines available, it is also listed in the World Anti-doping Agency's list of substances banned in sport, because it is considered a masking agent. Since...
Article
Phоtоlytic and phоtocatalytic degradatiоn of pharmaceuticals metoprolol (MET) and propranolol (PRO) was investigated in different types of environmental waters (Jegrička, Trbušnica, DTD, and Topli Do) in the presence оf UV–LED radiation, as well as their mixture. During direct photolysis and photocatalysis of MET and PRO, higher degradation efficie...
Article
A detailed computational study has been performed to assess the possibility of applying polydimethylsiloxane (PDMS) and its structurally similar derivatives as semi-permeable membranes to filter two naphthenic, cyclohexanecarboxylic and 2-norbornaneacetic, acids using a portable mass spectrometer. Several state-of-the-art levels of theory have been...
Article
Lead selenide (PbSe) is one of the most promising materials for the uncooled mid-IR detectors. Sensitization of PbSe consists of thermal treatment in the oxygen/iodine atmosphere, and was experimentally examined before. However, there were no computational studies supporting the experiments. Density functional theory (DFT) calculations have been ap...
Article
Full-text available
Highly functionalized spirocyclic ketals were synthesized through asymmetric oxidative spirocyclization via carbanion-induced ring transformation of 2H-pyran-2-ones with 1,4-cyclohexandione monoethyleneketal under alkaline conditions. Further acidic-hydrolysis of obtained spirocyclic ketals yields highly substituted 2-tetralone in good yield. Compu...
Article
To evaluate the impact of chalcogen atom type, we performed a comparative study of antioxidant capacity and antiproliferative activity of a focused library of three pyridine-based hydrazonyl-1,3-selenazoles and their sulfur isosteres in five antioxidant assays and in six human solid tumor cell lines, respectively. In-silico calculations were furthe...
Article
Investigation of the local reactive properties, ALIE and Fukui functions of 3-(adamantan-1-yl)-4-phenyl-1-[(4-phenylpiperazin-yl)methyl]-1H-1,2,4-triazole-5(4H)-thione (APMT) are reported using DFT method. The BDE for hydrogen abstraction served us to determine the mechanism of autoxidation is possible for the title molecule. The MD simulations exp...
Article
In this work, density functional theory (DFT) and symmetry-adapted perturbation theory (SAPT) calculations, together with molecular dynamics (MD) simulations, were used to study the interaction between sumanene molecule and 5-fluorouracil (5-FU). 5FU is a known and frequently employed cytostatic drug. To better understand the effects of the curvatu...
Article
Full-text available
Spectroscopic analysis of 1-(2-fluorophenyl)-3-[3-(trifluoromethyl)phenyl]thiourea (FPTT) is reported. Experimental and theoretical analyses of FPTT, with molecular dynamics (MD) simulations, are reported for finding different parameters like identification of suitable excipients, interactions with water, and sensitivity towards autoxidation. Molec...
Article
Full-text available
Anthracenes are aromatic compounds with flexible structure and reactivity which are of great interest to theoretical and experimental chemists. Theoretical investigations of 1,4-dihydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione (Mitoxantrone) (DDEA) based on density functional theory, molecular dynamics and adsorption on ful...
Article
A straightforward catalyst-free synthetic approach has been developed for the synthesis of quinoxaline derivative, 4-phenyl-4-(pyridin-2-yl)-4,5-dihydropyrrolo[1,2-a]quinoxaline (L) by the reaction of 2-benzoyl pyridine and pyrrole-1-anillin in ethanol. The L in presence...
Article
The burning of fossil fuels in power sectors for energy generating purposes and in agricultural country like Pakistan the residues of crops on large area of land are burnt every year that results in continuous addition of CO 2 in environment. CO 2 capture through solid based adsorbents is one of the best valued, echo friendly and techno-economic pr...
Article
A set of molecular descriptors have been calculated and used in order to identify the most reactive parts of bioactive molecules, brucine (BRU) and colchicine (COL). Comparison of various physico-chemical properties has been performed in order to investigate stability. Besides global and local reactive parameters, attention has been paid to the aut...
Conference Paper
Full-text available
In this work, environmental aspects of the application of TiO2 have been considered. The photocatalytic application of TiO2 for removing organic compounds that accumulate in the water resources has provided highly efficient results. The motivation for the application of TiO2 has been found because this material possesses a suitable combination of p...
Conference Paper
Full-text available
This work combined experimental and computational analysis to investigate the stability and reactivity of diuretic pharmaceutical hydrochlorothiazide (HCTZ) detected in drinking and environmental waters. The HCTZ hydrolysis and photolysis were investigated in ultrapure and three different environmental waters, at (5±1) °C and (25±1) °C in the dark...
Article
Spectroscopic analysis, DFT studies and surface enhanced Raman scattering of antimicrobial bioactive (Z)-2-[5-(5-bromo-2-hydroxybenzylidene)-4-oxo-2-thioxothiazolidin-3-yl]acetic acid (BPTA) have been studied on different silver sols. Very large changes are observed for Raman and SERS bands. Observed variations in the ring modes may be due to surfa...
Preprint
Full-text available
Spectroscopic analysis of 1-(2-fluorophenyl)-3-[3-(trifluoromethyl)phenyl]thiourea (FPTT) is reported. Experimental and theoretical analysis of FPTT, with Molecular Dynamics (MD) simulations, are reported for finding different parameters like: identification of suitable excipients, interactions with water, and sensitivity towards autoxidation. Mole...
Article
We have proposed the structures of three 1,3,5-triazine-2,4-diamine analogs and subjected them to density functional theory (DFT) calculations and molecular dynamics (MD) simulations to assess their potential for applications in the area of organic electronics. Calculations encompassed reorganization energies, charge transfer rates, charge mobiliti...
Article
An antiviral azatricyclo derivative is characterized experimentally and analyzed by DFT and MD simulations. Local reactivity properties are provided by ALIE and Fukui function. Oxidation properties and radial distribution functions are calculated by bond dissociation energies of hydrogen abstraction and molecular dynamics simulations. Pronounced in...
Article
Different types of calcium channels are crucial regulators of many key physiological functions throughout the body. Therefore, calcium channel modulators are accepted as precious molecules for the therapeutic intervention of various pathologies ranging from cardiovascular to neurological diseases. 1,4-dihydropyridines (DHPs) primarily target L-type...
Article
In this work, we have experimentally and computationally investigated the process of hydrolysis and photolysis of cephalosporin antibiotics with ceftriaxone (CEF) as a model compound. The CEF hydrolysis was investigated in ultrapure and natural water, at 25 ± 1 °C and 4 ± 1 °C in the dark. It was found that CEF after 100 and 900 days at 25 ± 1°Cand...