Hybrid and bioactive cocrystals of pyrazinamide with hydroxybenzoic acids: Detailed study of structure, spectroscopic characteristics, other potential applications and noncovalent interactions using SAPT
Al-Otaibi, Jamelah S., Mary, Y. Sheena, Armaković, Stevan, Thomas, Renjith
Published in Journal of molecular structure (15.02.2020)
Published in Journal of molecular structure (15.02.2020)
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Journal Article
Optoelectronic properties of curved carbon systems
Armaković, Stevan, Armaković, Sanja J., Koziel, Slawomir
Published in Carbon (New York) (01.01.2017)
Published in Carbon (New York) (01.01.2017)
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Journal Article
Stability and reactivity study of bio-molecules brucine and colchicine towards electrophile and nucleophile attacks: Insight from DFT and MD simulations
Mary, Y. Sheena, Mary, Y. Shyma, Armaković, Stevan, Armaković, Sanja J., Yadav, Rohitash, Celik, Ismail, Mane, Pratap, Chakraborty, Brahmananda
Published in Journal of molecular liquids (01.08.2021)
Published in Journal of molecular liquids (01.08.2021)
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Journal Article
Quinoline derivatives as possible lead compounds for anti-malarial drugs: Spectroscopic, DFT and MD study
Sureshkumar, Bhaskaran, Mary, Yohannan Sheena, Panicker, Chacko Yohannan, Suma, Somasekharan, Armaković, Stevan, Armaković, Sanja J., Van Alsenoy, Christian, Narayana, Badiadka
Published in Arabian journal of chemistry (01.01.2020)
Published in Arabian journal of chemistry (01.01.2020)
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Journal Article
Concentration and solvent dependent SERS, DFT, MD simulations and molecular docking studies of a thioxothiazolidine derivative with antimicrobial properties
Mary, Y. Sheena, Mary, Y. Shyma, Armaković, Stevan, Armaković, Sanja J., Krátký, Martin, Vinsova, Jarmila, Baraldi, Cecilia, Gamberini, Maria Cristina
Published in Journal of molecular liquids (01.05.2021)
Published in Journal of molecular liquids (01.05.2021)
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Journal Article
Zeolites as Adsorbents and Photocatalysts for Removal of Dyes from the Aqueous Environment
Rakanović, Marina, Vukojević, Andrijana, Savanović, Maria M, Armaković, Stevan, Pelemiš, Svetlana, Živić, Fatima, Sladojević, Slavica, Armaković, Sanja J
Published in Molecules (Basel, Switzerland) (01.10.2022)
Published in Molecules (Basel, Switzerland) (01.10.2022)
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Journal Article
Synthesis and spectroscopic study of three new oxadiazole derivatives with detailed computational evaluation of their reactivity and pharmaceutical potential
Mary, Y. Sheena, Miniyar, Pankaj B., Mary, Y. Shyma, Resmi, K.S., Panicker, C. Yohannan, Armaković, Stevan, Armaković, Sanja J., Thomas, Renjith, Sureshkumar, B.
Published in Journal of molecular structure (05.12.2018)
Published in Journal of molecular structure (05.12.2018)
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Journal Article
Sumanene as a delivery system for 5-fluorouracil drug – DFT, SAPT and MD study
Reichert, Tom, Vučićević, Marija, Hillman, Paula, Bleicher, Marcus, Armaković, Sanja J., Armaković, Stevan
Published in Journal of molecular liquids (15.11.2021)
Published in Journal of molecular liquids (15.11.2021)
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Journal Article
Optoelectronic properties of the newly designed 1,3,5-triazine derivatives with isatin, chalcone and acridone moieties
Armaković, Sanja J., Mary, Y. Sheena, Mary, Y. Shyma, Pelemiš, Svetlana, Armaković, Stevan
Published in Computational and theoretical chemistry (01.03.2021)
Published in Computational and theoretical chemistry (01.03.2021)
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Journal Article
A computational study of polydimethylsiloxane derivatives as a semi-permeable membrane for in-field identification of naphthenic acids in water using portable mass spectrometry
Armaković, Stevan, Vujić, Đorđe, Brkić, Boris
Published in Journal of molecular liquids (01.04.2022)
Published in Journal of molecular liquids (01.04.2022)
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Journal Article
Computational evaluation of the reactivity and pharmaceutical potential of an organic amine: A DFT, molecular dynamics simulations and molecular docking approach
Abraham, Christina Susan, Muthu, S., Prasana, Johanan Christian, Armaković, Stevan, Armaković, Sanja J., Rizwana B., Fathima, Geoffrey, Ben, David R., Host Antony
Published in Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy (05.11.2019)
Published in Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy (05.11.2019)
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Journal Article
Fullerene C 24 as a potential carrier of ephedrine drug – a computational study of interactions and influence of temperature
Tomić, Bogdan T., Abraham, Christina Susan, Pelemiš, Svetlana, Armaković, Sanja J., Armaković, Stevan
Published in Physical chemistry chemical physics : PCCP (14.11.2019)
Published in Physical chemistry chemical physics : PCCP (14.11.2019)
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Journal Article
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
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
Published in Journal of molecular structure (05.02.2019)
Published in Journal of molecular structure (05.02.2019)
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Journal Article