Search Results - "Stevan Armaković"

Atomistica.online - web application for generating input files for ORCA molecular modelling package made with the Anvil platform by Armaković, Stevan, Armaković, Sanja J.

“…We present the atomistica.online, a web application for generating input files for the ORCA molecular modelling package. atomistica.online is entirely made…”
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Titanium Dioxide as the Most Used Photocatalyst for Water Purification: An Overview by Sanja J. Armaković, Maria M. Savanović, Stevan Armaković

“…Titanium dioxide (TiO2), one of the most frequently used materials in general, has emerged as an excellent photocatalytic material for environmental…”
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Computational Multiscale Study of the Interaction Between the PDMS Polymer and Sunscreen-Related Pollutant Molecules by Armaković, Stevan, Vujić, Đorđe, Brkić, Boris

“…Sunscreen molecules play a critical role in protecting skin from ultraviolet radiation, yet their efficient detection and separation pose challenges in…”
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Hybrid and bioactive cocrystals of pyrazinamide with hydroxybenzoic acids: Detailed study of structure, spectroscopic characteristics, other potential applications and noncovalent interactions using SAPT by Al-Otaibi, Jamelah S., Mary, Y. Sheena, Armaković, Stevan, Thomas, Renjith

“…Three cocrystals of pyrazinamide (PYZ) with 2,4-dihydroxy benzoic acid (2,4HBA-PYZ), 2,6-dihydroxybenzoic acid (2,6HBA-PYZ) and 3,5-dihydroxybenzoic acid…”
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Design of Novel Membranes for the Efficient Separation of Bee Alarm Pheromones in Portable Membrane Inlet Mass Spectrometric Systems by Armaković, Stevan, Ilić, Daria, Brkić, Boris

“…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…”
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Optoelectronic properties of curved carbon systems by Armaković, Stevan, Armaković, Sanja J., Koziel, Slawomir

“…Systematic investigation of optoelectronic properties of curved carbon systems has been performed and the results have been compared with the representatives…”
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Electronic structure of yttrium-doped zinc ferrite – Insights from experiment and theory by Jankov, Stevan, Armaković, Stevan, Tóth, Elvira, Srdic, Vladimir, Cvejic, Zeljka, Skuban, Sonja

“…In this work we have studied the effects of yttrium-doping to electronic structure of zinc ferrite. Our present study encompasses combination of experimental…”
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Stability and reactivity study of bio-molecules brucine and colchicine towards electrophile and nucleophile attacks: Insight from DFT and MD simulations by Mary, Y. Sheena, Mary, Y. Shyma, Armaković, Stevan, Armaković, Sanja J., Yadav, Rohitash, Celik, Ismail, Mane, Pratap, Chakraborty, Brahmananda

“…[Display omitted] •Molecular descriptors to identify the most reactive parts of bioactive molecules, brucine and colchicine.•Affinity on D-lactate…”
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Quinoline derivatives as possible lead compounds for anti-malarial drugs: Spectroscopic, DFT and MD study by Sureshkumar, Bhaskaran, Mary, Yohannan Sheena, Panicker, Chacko Yohannan, Suma, Somasekharan, Armaković, Stevan, Armaković, Sanja J., Van Alsenoy, Christian, Narayana, Badiadka

“…In this work we report spectroscopic characterization and reactivity study by density functional theory (DFT) and molecular dynamics (MD) simulations of two…”
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Online and desktop graphical user interfaces for xtb programme from atomistica.online platform by Armaković, Stevan, Armaković, Sanja J.

“…In this paper, we introduce our development of both online and desktop graphical user interfaces (GUIs) for the xtb programme to enhance accessibility and…”
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Concentration and solvent dependent SERS, DFT, MD simulations and molecular docking studies of a thioxothiazolidine derivative with antimicrobial properties by Mary, Y. Sheena, Mary, Y. Shyma, Armaković, Stevan, Armaković, Sanja J., Krátký, Martin, Vinsova, Jarmila, Baraldi, Cecilia, Gamberini, Maria Cristina

“…Spectroscopic analysis, DFT studies and surface enhanced Raman scattering of antimicrobial bioactive…”
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Zeolites as Adsorbents and Photocatalysts for Removal of Dyes from the Aqueous Environment by Rakanović, Marina, Vukojević, Andrijana, Savanović, Maria M, Armaković, Stevan, Pelemiš, Svetlana, Živić, Fatima, Sladojević, Slavica, Armaković, Sanja J

“…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),…”
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Synthesis and spectroscopic study of three new oxadiazole derivatives with detailed computational evaluation of their reactivity and pharmaceutical potential by Mary, Y. Sheena, Miniyar, Pankaj B., Mary, Y. Shyma, Resmi, K.S., Panicker, C. Yohannan, Armaković, Stevan, Armaković, Sanja J., Thomas, Renjith, Sureshkumar, B.

“…Local reactivity properties and potential for application in new pharmaceutical compounds have been addressed for the three newly synthetized oxadiazole…”
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Sumanene as a delivery system for 5-fluorouracil drug – DFT, SAPT and MD study by Reichert, Tom, Vučićević, Marija, Hillman, Paula, Bleicher, Marcus, Armaković, Sanja J., Armaković, Stevan

“…•Sumanene was considered as a system for delivery of 5FU.•Interactions were identified and quantified by DFT and SAPT calculations.•Liquid system (sumanene-5FU…”
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Optoelectronic properties of the newly designed 1,3,5-triazine derivatives with isatin, chalcone and acridone moieties by Armaković, Sanja J., Mary, Y. Sheena, Mary, Y. Shyma, Pelemiš, Svetlana, Armaković, Stevan

“…[Display omitted] •DFT and MD study of molecules based on 1,3,5 triazine, and isatin, chalcone and acridone moieties.•Transfer rates and mobility of holes for…”
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A computational study of polydimethylsiloxane derivatives as a semi-permeable membrane for in-field identification of naphthenic acids in water using portable mass spectrometry by Armaković, Stevan, Vujić, Đorđe, Brkić, Boris

“…[Display omitted] •Polymers for the semi-permeable membranes of CHA & 2NA were identified for potential use in portable mass spectrometers.•Interaction between…”
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Computational evaluation of the reactivity and pharmaceutical potential of an organic amine: A DFT, molecular dynamics simulations and molecular docking approach by Abraham, Christina Susan, Muthu, S., Prasana, Johanan Christian, Armaković, Stevan, Armaković, Sanja J., Rizwana B., Fathima, Geoffrey, Ben, David R., Host Antony

“…2-[N-(carboxymethyl)anilino] acetic acid (PIDAA) molecule has been spectroscopically characterized and computationally investigated for its fundamental…”
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Synthesis, spectroscopic characterization, reactive properties by DFT calculations, molecular dynamics simulations and biological evaluation of Schiff bases tethered 1,2,4-triazole and pyrazole rings by Pillai, Renjith Raveendran, Karrouchi, Khalid, Fettach, Saad, Armaković, Stevan, Armaković, Sanja J., Brik, Younes, Taoufik, Jamal, Radi, Smaail, El Abbes Faouzi, My, Ansar, M'hammed

“…The synthesis, spectroscopic characterization, reactivity study and evaluation of antioxidant and α-glucosidase inhibitory activities of two Schiff bases…”
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Experimental and computational analysis of 1-(4-chloro-3-nitrophenyl)-3-(3,4-dichlorophenyl)thiourea by Bielenica, Anna, Beegum, Shargina, Mary, Y. Sheena, Mary, Y. Shyma, Thomas, Renjith, Armaković, Stevan, Armaković, Sanja J., Madeddu, Silvia, Struga, Marta, Van Alsenoy, C.

“…This manuscript presents the computational and experimental studies of a new thiourea derivative 1-(4-chloro-3-nitrophenyl)-3-(3,4-dichlorophenyl)thiourea…”
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Investigation of the reactivity properties of a thiourea derivative with anticancer activity by DFT and MD simulations by Mary, Y. Sheena, Mary, Y. Shyma, Bielenica, Anna, Armaković, Stevan, Armaković, Sanja J., Chandramohan, Vivek, Dammalli, Manjunath

“…Spectroscopic analysis of 1-(2-fluorophenyl)-3-[3-(trifluoromethyl)phenyl]thiourea (FPTT) is reported. Experimental and theoretical analyses of FPTT, with…”
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