Krunic Dusica,Armakovic Stevan,Savanovic Maria M,Armakovic Sanja J (2026) Atomistic Insights on Interactions Between Sulfur-Containing Pollutants and PMMA: A Semiempirical, DFT, SAPT and Molecular Dynamics Study, POLYMERS, vol. 18, br. 10, str. - (Article)
Savanovic Maria M,Vojnovic Djordje S,Bilic Andrijana,Ilin Zarko M,Savic Igor V,Gajo Teodora,Armakovic Stevan,Armakovic Sanja J (2026) Understanding How Physicochemical Properties of Mancozeb and Metalaxyl Shape Onion (Allium cepa L.) Production Outcomes: Experimental Stability Studies and Molecular Modeling, SUSTAINABILITY, vol. 18, br. 9, str. - (Article)
Savanovic Maria M,Armakovic Sanja J,Armakovic Stevan (2026) Photocatalytic and Photoelectrocatalytic Water Remediation: Heterogeneous Catalysts, Atomistic Modeling, and Data-Driven Approaches, ENG, vol. 7, br. 4, str. - (Review)
Krunic Dusica,Armakovic Stevan,Yang Yang,Bilic Andrijana,Pelemis Svetlana S,Armakovic Sanja J (2026) Multiscale atomistic insights into interactions between PMMA and environmentally relevant β-blockers in an aqueous environment, MOLECULAR SIMULATION, vol. , br. , str. - (Article; Early Access)
Bilic Andrijana,Armakovic Sanja J,Armakovic Stevan (2026) Photocatalytic Degradation of an Aromatic Pharmaceutical over TiO2: Experimental and Computational Insights into Inhibition Effects of Natural Organic Acids, MOLECULES, vol. 31, br. 5, str. - (Article)
Potla Krishna Murthy,Vankayalapati Suneetha,Mishma JN Cheerlin,Janani S,Armakovic Sanja J,Armakovic Stevan (2026) Multifaceted study of a pyrimidine sulfonamide derivative: structure, reactivity, optoelectronics, and bioactivity, PHOSPHORUS SULFUR AND SILICON AND THE RELATED ELEMENTS, vol. , br. , str. - (Article; Early Access)
Armakovic Sanja J,Bilic Andrijana,Savanovic Maria M,Kalajdzic Mladen,Savic Ana V,Kartalovic Brankica D,Brkic Boris,Bozovic Predrag,Ivanisevic Dragoslav,Armakovic Stevan (2025) Environmental chemistry of 6-benzyladenine and α-naphthaleneacetic acid: stability and ecotoxicological implications, JOURNAL OF THE INDIAN CHEMICAL SOCIETY, vol. 102, br. 12, str. - (Article)
Tokovic Iva,Piper Danica,Stijepovic Ivan,Srdic Vladimir V,Castelli Ivano E,Armakovic Stevan (2025) Computational study of structural and electronic properties of LaMnO3 epitaxial films, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, vol. 33, br. 7, str. - (Article)
Armakovic Stevan,Armakovic Sanja J (2025) Predicting Properties of Imidazolium-Based Ionic Liquids via Atomistica Online: Machine Learning Models and Web Tools, COMPUTATION, vol. 13, br. 9, str. - (Article)
Armakovic Sanja J,Armakovic Stevan (2025) Advanced GC-MS Chemosensing Combined with Atomistic Modeling: A Synergistic Approach for Environmental Water Analysis, CHEMOSENSORS, vol. 13, br. 9, str. - (Review)
Armakovic Sanja J,Armakovic Stevan,Bilic Andrijana,Savanovic Maria M (2025) ZnO-Based Photocatalysts: Synergistic Effects of Material Modifications and Machine Learning Optimization, CATALYSTS, vol. 15, br. 8, str. - (Review)
Peric Milinko,Bilic Andrijana,Kartalovic Brankica D,Brkic Boris,Scepanovic Maja J,Grujic-Brojcin Mirjana U,Srdjenovic-Conic Branislava U,Kladar Nebojsa V,Armakovic Stevan,Savanovic Maria M,Armakovic Sanja J (2025) Eco-friendly zeolite/PMMA thin films for efficient phthalate removal from natural waters: a computational and experimental study, ENVIRONMENTAL SCIENCE-NANO, vol. , br. , str. - (Article; Early Access)
Gowda Bhavana G,Revanasiddappa HD,Iqbal Muzaffar,Armakovic Sanja J,Armakovic Stevan,Kollur Shiva Prasad (2025) A highly selective Schiff base chemosensor for rapid colorimetric detection of Fe2+ and fluorometric detection of Al3+ ions: Synthesis, characterization, real water sample analysis and DFT studies, JOURNAL OF MOLECULAR STRUCTURE, vol. 1339, br. , str. - (Article)
Armakovic Sanja J,Armakovic Stevan (2025) Zeolite-Supported TiO2 for Enhanced Photocatalytic Performance in Environmental Applications: A Review, CATALYSTS, vol. 15, br. 2, str. - (Review)
Krunic Dusica,Armakovic Stevan,Bilic Andrijana,Armakovic Sanja J,Gavanski Lazar (2025) Understanding the interactions between PMMA polymer and common industrial gasses: a computational xTB, DFT, SAPT and MD study, MOLECULAR PHYSICS, vol. , br. , str. - (Article; Early Access)
Ranjith PK,Panicker C Yohannan,Sureshkumar B,Armakovic Stevan,Armakovic Sanja J,Anto PL (2025) Spectroscopic characterization and investigation of reactive properties of 6-Chloro-N-(3-iodo-4-methylphenyl)-pyrazine-2-carboxamide by DFT calculations, with molecular docking and molecular dynamic study, JOURNAL OF MOLECULAR STRUCTURE, vol. 1325, br. , str. - (Article)
Armakovic Sanja J,Peric Milinko,Bilic Andrijana,Brkic Boris,Scepanovic Maja J,Grujic-Brojcin Mirjana U,Srdjenovic-Conic Branislava U,Kladar Nebojsa V,Armakovic Stevan (2024) Cu-TiO2/Zeolite/PMMA Tablets for Efficient Dye Removal: A Study of Photocatalytic Water Purification, CATALYSTS, vol. 14, br. 11, str. - (Article)
Bilic Andrijana,Armakovic Sanja J,Siljegovic Mirjana V,Kisic Milica G,Scepanovic Maja J,Grujic-Brojcin Mirjana U,Simic Natasa,Gavanski Lazar,Armakovic Stevan,Savanovic Maria M (2024) Effect of Plasma Treatment on Self-Cleaning Features of Acrylic Paint/TiO2-Coated Surfaces for Environmental Pollutant Removal, CATALYSTS, vol. 14, br. 11, str. - (Article)
Potla Krishna Murthy,Asiri Yahya I,Rani Nannapaneni Usha,Osorio Francisco AP,Valverde Clodoaldo,Raja Murugesan,Armakovic Sanja J,Armakovic Stevan (2024) Investigation of the linear and nonlinear optical properties in the crystalline phase of a pyrimidine derivative-a potential nonlinear optical material: analysis of its structure, reactivity, and docking studies, RSC ADVANCES, vol. 14, br. 51, str. 37709-37724 (Article)
Armakovic Sanja J,Savanovic Maria M,Armakovic Stevan (2024) Spray-Deposited TiO2 Layers on Aluminum Foil for Sustainable Water Remediation, CRYSTALS, vol. 14, br. 10, str. - (Article)
Armakovic Stevan,Vujic Djordje,Brkic Boris (2024) Computational Multiscale Study of the Interaction Between the PDMS Polymer and Sunscreen-Related Pollutant Molecules, MOLECULES, vol. 29, br. 20, str. - (Article)
Kanas Nikola,Madathil Reshma K,Sharma Annu,Miljevic Bojan B,Rakic Srdjan J,Bhattacharya Subramshu SS,Srdic Vladimir V,Armakovic Stevan (2024) Understanding the electronic structure and transport properties of A-site SrTiO3-δ ceramics with enhanced configuration entropy, CERAMICS INTERNATIONAL, vol. 50, br. 21, str. 40736-40746 (Article)
Armakovic Stevan,Ilic Daria,Brkic Boris (2024) Design of Novel Membranes for the Efficient Separation of Bee Alarm Pheromones in Portable Membrane Inlet Mass Spectrometric Systems, INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, vol. 25, br. 16, str. - (Article)
Armakovic Sanja J,Armakovic Stevan,Savanovic Maria M (2024) Photocatalytic Application of Polymers in Removing Pharmaceuticals from Water: A Comprehensive Review, CATALYSTS, vol. 14, br. 7, str. - (Review)
Peric Milinko,Savanovic Maria M,Bilic Andrijana,Armakovic Sanja J,Armakovic Stevan (2024) Comparative analysis and validation of analytical techniques for quantification active component in pharmaceuticals: Green approach, JOURNAL OF THE INDIAN CHEMICAL SOCIETY, vol. 101, br. 7, str. - (Article)
Manogaran Kumaran,Sivaranjani T,Sengeny Periandy,Venkatachalapathy VSK,Mahadevan M,Elangovan K,Armakovic Stevan,Armakovic Sanja J,Abramovic Biljana F (2024) Investigation on molecular and biomolecular spectroscopy of the novel 2BCA molecule to analyse its biological activities and binding interaction with nipah viral protein, SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, vol. 321, br. , str. - (Article)
Aslan Ebru Kocak,Armakovic Sanja J,Armakovic Stevan,Ozenver Nadire,Ozkul Ceren,Gunduz Miyase Gozde (2024) Biginelli dihydropyrimidines carrying azole rings: Synthesis, computational studies, and evaluation of alpha-glucosidase inhibitory and antimicrobial activities, JOURNAL OF MOLECULAR STRUCTURE, vol. 1306, br. , str. - (Article)
Armakovic Stevan,Armakovic Sanja J (2024) Online and desktop graphical user interfaces for xtb programme from atomistica.online platform, MOLECULAR SIMULATION, vol. 50, br. 7-9, str. 560-570 (Article)
Potla Krishna Murthy,Nuthalapati Poojith,Mohan Jahnavi Thokala Sasi,Osorio Francisco AP,Valverde Clodoaldo,Vankayalapati Suneetha,Adimule Suchetan Parameshwar,Armakovic Sanja J,Armakovic Stevan,Mary Y Sheena (2024) Multifaceted Study of a Y-Shaped Pyrimidine Compound: Assessing Structural Properties, Docking Interactions, and Third-Order Nonlinear Optics, ACS OMEGA, vol. 9, br. 7, str. 7424-7438 (Article)
Mirjanic Vladan,Armakovic Stevan,Pelemis Svetlana S,Armakovic Sanja J (2024) Investigating interactions between derivatives of graphene nanosheets and articaine for prolonged dental anesthetic effects: A multiscale modeling study, JOURNAL OF MOLECULAR LIQUIDS, vol. 395, br. , str. - (Article)
Armakovic Sanja J,Savanovic Maria M,Siljegovic Mirjana V,Kisic Milica G,Scepanovic Maja J,Grujic-Brojcin Mirjana U,Simic Natasa,Gavanski Lazar,Armakovic Stevan (2024) Self-Cleaning and Charge Transport Properties of Foils Coated with Acrylic Paint Containing TiO2 Nanoparticles, INORGANICS, vol. 12, br. 1, str. - (Article)
Bilic Andrijana,Armakovic Sanja J,Savanovic Maria M,Zahovic Ida E,Dodic Jelena M,Trivunovic Zorana,Savic Igor V,Gajo Teodora,Armakovic Stevan (2024) Photocatalytic application of bacterial-derived biopolymer in removing pharmaceutical contaminants from water, CATALYSIS COMMUNICATIONS, vol. 186, br. , str. - (Article)
Armakovic Stevan,Aleksic Milena,Giannoukos Stamatios,Brkic Boris (2023) Multiscale modeling of VOC-graphene nanostructure interactions: designing new sorbents for portable mass spectrometric applications, JOURNAL OF ANALYTICAL ATOMIC SPECTROMETRY, vol. 38, br. 12, str. 2691-2702 (Article)
Armakovic Sanja J,Bilic Andrijana,Savanovic Maria M,Cetojevic-Simin Dragana D,Srdjenovic-Conic Branislava U,Kladar Nebojsa V,Armakovic Stevan (2023) Experimental and theoretical insights into the photoinduced degradation of nadolol in the Danube River through catalytic oxidation with radical species, CATALYSIS COMMUNICATIONS, vol. 181, br. , str. - (Article)
Savanovic Maria M,Armakovic Sanja J,Bilic Andrijana,Kalajdzic Mladen,Kalajdzic Jelena D,Ivanisevic Dragoslav,Srdjenovic-Conic Branislava U,Kladar Nebojsa V,Savic Igor V,Gajo Teodora,Armakovic Stevan (2023) Exploring the influence of structural characteristics on the stability of bioregulators in natural environmental conditions, JOURNAL OF MOLECULAR STRUCTURE, vol. 1289, br. , str. - (Article)
Archana Vikaraman P,Armakovic Sanja J,Armakovic Stevan,Celik Ismail,Bhagyasree JB,Babu KV Dinesh,Rudrapal Mithun,Divya Indira S,Pillai Renjith Raveendran (2023) Exploring the structural, photophysical and optoelectronic properties of a diaryl heptanoid curcumin derivative and identification as a SARS-CoV-2 inhibitor, JOURNAL OF MOLECULAR STRUCTURE, vol. 1281, br. , str. - (Article)
Bilic Andrijana,Savanovic Maria M,Armakovic Stevan,Cetojevic-Simin Dragana D,Srdjenovic-Conic Branislava U,Kladar Nebojsa V,Armakovic Sanja J (2023) Exploring the influence of free radicals on photolytic removal of nadolol from water: Mechanism of degradation and toxicity of intermediates, FRONTIERS IN ENVIRONMENTAL SCIENCE, vol. 11, br. , str. - (Article)
Prakasha G,...,Armakovic Sanja J,Armakovic Stevan,(broj koautora 16) (2023) Novel Benzimidazole Derived Imine Ligand and Its Co(III) and Cu(II) Complexes as Anticancer Agents: Chemical Synthesis, DFT Studies, In Vitro and In Vivo Biological Investigations, PHARMACEUTICALS, vol. 16, br. 1, str. - (Article)
Armakovic Sanja J,Jovanoski-Kostic Aleksandra,Bilic Andrijana,Savanovic Maria M,Tomic Natasa M,Kremenovic Aleksandar S,Scepanovic Maja J,Grujic-Brojcin Mirjana U,Cirkovic Jovana,Armakovic Stevan (2023) Photocatalytic Activity of the V2O5 Catalyst toward Selected Pharmaceuticals and Their Mixture: Influence of the Molecular Structure on the Efficiency of the Process, MOLECULES, vol. 28, br. 2, str. - (Article)
Armakovic Sanja J,Savanovic Maria M,Armakovic Stevan (2023) Titanium Dioxide as the Most Used Photocatalyst for Water Purification: An Overview, CATALYSTS, vol. 13, br. 1, str. - (Review)
Armakovic Stevan,Armakovic Sanja J (2023) Atomistica.online - web application for generating input files for ORCA molecular modelling package made with the Anvil platform, MOLECULAR SIMULATION, vol. 49, br. 1, str. 117-123 (Article)
Uzelac Maria M,Srdjenovic-Conic Branislava U,Kladar Nebojsa V,Armakovic Stevan,Armakovic Sanja J (2023) Removal of hydrochlorothiazide from drinking and environmental water: Hydrolysis, direct and indirect photolysis, ENERGY & ENVIRONMENT, vol. 34, br. 5, str. 1243-1257 (Article)
Mary Y Sheena,Mary Y Shyma,Armakovic Stevan,Armakovic Sanja J,Yadav Rohitash,Celik Ismail,Razavi Razieh (2022) Investigation of reactive properties, adsorption on fullerene, DFT, molecular dynamics simulation of an anthracene derivative targeting dihydrofolate reductase and human dUTPase, JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS, vol. 40, br. 21, str. 10952-10961 (Article)
Jovanoski-Kostic Aleksandra,Kanas Nikola,Rajic Vladimir B,Sheena Mary Y,Bhattacharya Subramshu SS,Armakovic Stevan,Savanovic Maria M,Armakovic Sanja J (2022) Evaluation of Photocatalytic Performance of Nano-Sized Sr0.9La0.1TiO3 and Sr0.25Ca0.25Na0.25Pr0.25TiO3 Ceramic Powders for Water Purification, NANOMATERIALS, vol. 12, br. 23, str. - (Article)
S Al-Otaibi Jamelah,Mary Y Sheena,Mary Y Shyma,Armakovic Sanja J,Armakovic Stevan,Van Alsenoy Christian,Yathirajan HS (2022) Insights into the reactivity properties, docking, DFT and MD simulations of orphenadrinium dihydrogen citrate in different solvents, JOURNAL OF MOLECULAR LIQUIDS, vol. 367, br. , str. - (Article)
Rakanovic Marina,Vukojevic Andrijana,Savanovic Maria M,Armakovic Stevan,Pelemis Svetlana S,Zivic Fatima T,Sladojevic Slavica G,Armakovic Sanja J (2022) Zeolites as Adsorbents and Photocatalysts for Removal of Dyes from the Aqueous Environment, MOLECULES, vol. 27, br. 19, str. - (Article)
Armakovic Stevan,Mirjanic Djordje,Pelemis Svetlana S,Armakovic Sanja J (2022) Understanding interactions between graphene and local anesthetic molecules applied in dentistry - Towards the prolonged effects of local anesthesia, JOURNAL OF MOLECULAR LIQUIDS, vol. 366, br. , str. - (Article)
Aslan Ebru Kocak,Krishna Vagolu Siva,Armakovic Sanja J,Armakovic Stevan,Sahin Onur,Tonjum Tone,Gunduz Miyase Gozde (2022) Linking azoles to isoniazid via hydrazone bridge: Synthesis, crystal structure determination, antitubercular evaluation and computational studies, JOURNAL OF MOLECULAR LIQUIDS, vol. 354, br. , str. - (Article)
Stanojev Jovana D,Armakovic Stevan,Joksovic Sara,Bajac Branimir M,Matovic Jovan,Srdic Vladimir V (2022) Comprehensive Study of the Chemistry behind the Stability of Carboxylic SWCNT Dispersions in the Development of a Transparent Electrode, NANOMATERIALS, vol. 12, br. 11, str. - (Article)
Ranjith PK,Ignatious Angel,Panicker Yohannan C,Sureshkumar B,Armakovic Stevan,Armakovic Sanja J,Van Alsenoy Christian,Anto PL (2022) Spectroscopic investigations, DFT calculations, molecular docking and MD simulations of 3-[(4-Carboxyphenyl) carbamoyl]-4-hydroxy-2-oxo-1, 2-dihydroxy quinoline-6-carboxylic acid, JOURNAL OF MOLECULAR STRUCTURE, vol. 1264, br. , str. - (Article)
Armakovic Stevan,Vujic Djordje,Brkic Boris (2022) A computational study of polydimethylsiloxane derivatives as a semi-permeable membrane for in-field identification of naphthenic acids in water using portable mass spectrometry, JOURNAL OF MOLECULAR LIQUIDS, vol. 351, br. , str. - (Article)
Stanojev Jovana D,Armakovic Stevan,Bajac Branimir M,Matovic Jovan,Srdic Vladimir V (2022) PbSe sensitized with iodine and oxygen: a combined computational and experimental study, JOURNAL OF ALLOYS AND COMPOUNDS, vol. 896, br. , str. - (Article)
Uzelac Maria M,Armakovic Sanja J,Armakovic Stevan,Cetojevic-Simin Dragana D,Agbaba Jasmina R,Banic Nemanja D (2022) The role of environmental waters ionic composition and UV-LED radiation on photodegradation, mineralization and toxicity of commonly used beta-blockers, JOURNAL OF MOLECULAR STRUCTURE, vol. 1249, br. , str. - (Article)
Mary Sheena Y,Mary Shyma Y,Armakovic Stevan,Armakovic Sanja J,Yadav Rohitash,Celik Ismail,Razavi Razieh (2022) Investigation of reactive properties, adsorption on fullerene, DFT, molecular dynamics simulation of an anthracene derivative targeting dihydrofolate reductase and human dUTPase, JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS, vol. 40, br. 21, str. 10952-10961 (Article)
Mary Sheena Y,Mary Shyma Y,Armakovic Stevan,Armakovic Sanja J,Narayana Badiadka (2022) Understanding reactivity of a triazole derivative and its interaction with graphene and doped/undoped-coronene-a DFT study, JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS, vol. 40, br. 5, str. 2316-2326 (Article)
Shetgaonkar Samata E,Kollur Shiva Prasad,Pillai Renjith Raveendran,Thangavel Karthick,Armakovic Sanja J,Armakovic Stevan,Shivamallu Chandan,Amachawadi Raghavendra G,Syed Asad,Elgorban Abdallah M,Bahkali Ali H,Singh Fateh V (2021) Investigation of Pharmaceutical Importance of 2H-Pyran-2-One Analogues via Computational Approaches, SYMMETRY-BASEL, vol. 13, br. 9, str. - (Article)
Reichert Tom,Vucicevic Marija,Hillman Paula,Bleicher Marcus,Armakovic Sanja J,Armakovic Stevan (2021) Sumanene as a delivery system for 5-fluorouracil drug - DFT, SAPT and MD study, JOURNAL OF MOLECULAR LIQUIDS, vol. 342, br. , str. - (Article)
Al-Ghulikah Hanan A,Al-Mutairi Aamal A,Hassan Hanan M,Emam Ali A,Mary Sheena Y,Mary Shyma Y,Armakovic Stevan,Armakovic Sanja J (2021) Reactivity properties and adsorption behavior of a triazole derivative - DFT and MD simulation studies, JOURNAL OF MOLECULAR LIQUIDS, vol. 341, br. , str. - (Article)
Mumtaz Hamza,...,Armakovic Stevan,...,(broj koautora 17) (2021) Biomass waste utilization for adsorbent preparation in CO2 capture and sustainable environment applications, SUSTAINABLE ENERGY TECHNOLOGIES AND ASSESSMENTS, vol. 46, br. , str. - (Article)
Bandopadhyay Nilaj,Joshi Mayank C,Armakovic Stevan,Armakovic Sanja J,Das Hari Sankar,Choudhury Angshuman Roy,Biswas Bhaskar (2021) Unprecedented copper(II) coordination induced nucleophilic cleavage of a quinoxaline heterocycle: structural and computational studies, CRYSTENGCOMM, vol. 23, br. 29, str. 5078-5086 (Article)
Mary Sheena Y,Mary Shyma Y,Bielenica Anna,Armakovic Stevan,Armakovic Sanja J,Chandramohan Vivek,Dammalli Manjunath (2021) Investigation of the reactivity properties of a thiourea derivative with anticancer activity by DFT and MD simulations, JOURNAL OF MOLECULAR MODELING, vol. 27, br. 8, str. - (Article)
Araskov Jovana B,Nikolic Milan R,Armakovic Stevan,Armakovic Sanja J,Rodic Marko V,Visnjevac Aleksandar,Padron Jose M,Todorovic Tamara R,Filipovic Nenad R (2021) Structural, antioxidant, antiproliferative and in & ndash;silico study of pyridine-based hydrazonyl & ndash;selenazoles and their sulphur isosteres, JOURNAL OF MOLECULAR STRUCTURE, vol. 1240, br. , str. - (Article)
Mary Sheena Y,Mary Shyma Y,Armakovic Stevan,Armakovic Sanja J,Yadav Rohitash,Celik Ismail,Mane Pratap,Chakraborty Brahmananda (2021) Stability and reactivity study of bio-molecules brucine and colchicine towards electrophile and nucleophile attacks: Insight from DFT and MD simulations, JOURNAL OF MOLECULAR LIQUIDS, vol. 335, br. , str. - (Article)
Mary Sheena Y,Mary Shyma Y,Armakovic Stevan,Armakovic Sanja J,Kratky Martin,Vinsova Jarmila,Baraldi Cecilia,Gamberini Maria Cristina (2021) Concentration and solvent dependent SERS, DFT, MD simulations and molecular docking studies of a thioxothiazolidine derivative with antimicrobial properties, JOURNAL OF MOLECULAR LIQUIDS, vol. 329, br. , str. - (Article)
Armakovic Sanja J,Mary Sheena Y,Mary Shyma Y,Pelemis Svetlana S,Armakovic Stevan (2021) Optoelectronic properties of the newly designed 1,3,5-triazine derivatives with isatin, chalcone and acridone moieties, COMPUTATIONAL AND THEORETICAL CHEMISTRY, vol. 1197, br. , str. - (Article)
Mary Sheena Y,Mary Shyma Y,Armakovic Stevan,Armakovic Sanja J,Pakosinska-Parys Magdalena,Yadav Rohitash,Celik Ismail (2021) Investigation of reactive properties of an antiviral azatricyclo derivative-KDFT, MD and docking simulations, JOURNAL OF MOLECULAR STRUCTURE, vol. 1230, br. , str. - (Article)
Gunduz Miyase Gozde,Armakovic Sanja J,Dengiz Cagatay,Tahir Muhammad Nawaz,Armakovic Stevan (2021) Crystal structure determination and computational studies of 1,4-dihydropyridine derivatives as selective T-type calcium channel blockers, JOURNAL OF MOLECULAR STRUCTURE, vol. 1230, br. , str. - (Article)
Abramovic Biljana F,Uzelac Maria M,Armakovic Sanja J,Gasic Uros M,Cetojevic-Simin Dragana D,Armakovic Stevan (2021) Experimental and computational study of hydrolysis and photolysis of antibiotic ceftriaxone: Degradation kinetics, pathways, and toxicity, SCIENCE OF THE TOTAL ENVIRONMENT, vol. 768, br. , str. - (Article)
Mary Sheena Y,Mary Shyma Y,Thomas Renjith,Narayana Badiadka,Samshuddin S,Sarojini Baladka K,Armakovic Stevan,Armakovic Sanja J,Pillai Girinath G (2021) Theoretical Studies on the Structure and Various Physico-Chemical and Biological Properties of a Terphenyl Derivative with Immense Anti-Protozoan Activity, POLYCYCLIC AROMATIC COMPOUNDS, vol. 41, br. 4, str. 825-840 (Article)
Jankov Stevan B,Armakovic Stevan,Toth Elvira,Srdic Vladimir V,Cvejic Zeljka N,Skuban Sonja J (2020) Electronic structure of yttrium-doped zinc ferrite - Insights from experiment and theory, JOURNAL OF ALLOYS AND COMPOUNDS, vol. 842, br. , str. - (Article)
Prasad Kollur Shiva,Pillai Renjith Raveendran,Shivamallu Chandan,Prasad Shashanka K,Jain Anisha S,Pradeep Sushma,Armakovic Stevan,Armakovic Sanja J,Srinivasa Chandrashekar,Kallimani Sharadadevi,Amachawadi Raghavendra G,Ankegowda Veena Malligere,Marraiki Najat,Elgorban Abdallah M,Syed Asad (2020) Tumoricidal Potential of Novel Amino-1,10-phenanthroline Derived Imine Ligands: Chemical Preparation, Structure, and Biological Investigations, MOLECULES, vol. 25, br. 12, str. - (Article)
Prasad Kollur Shiva,Pillai Renjith Raveendran,Ghimire Madhav Prasad,Ray Rajyavardhan,Richter Manuel,Shivamallu Chandan,Jain Anisha S,Prasad Shashanka K,Sushma P,Armakovic Stevan,Armakovic Sanja J,Amachawadi Raghavendra G (2020) Indole moiety induced biological potency in pseudo -peptides derived from 2-amino-2-(1H-indole-2-yl) based acetamides: Chemical synthesis, in vitro anticancer activity and theoretical studies, JOURNAL OF MOLECULAR STRUCTURE, vol. 1217, br. , str. - (Article)
Armakovic Sanja J,Armakovic Stevan,Sibul Filip S,Cetojevic-Simin Dragana D,Tubic Aleksandra M,Abramovic Biljana F (2020) Kinetics, mechanism and toxicity of intermediates of solar light induced photocatalytic degradation of pindolol: Experimental and computational modeling approach, JOURNAL OF HAZARDOUS MATERIALS, vol. 393, br. , str. - (Article)
Rikalo Aleksandar,Nikolic Marina,Alanov Marija,Vukovic Aleksandar,Armakovic Sanja J,Armakovic Stevan (2020) A DFT and MD study of reactive, H-2 adsorption and optoelectronic properties of graphane nanoparticles - An influence of boron doping, MATERIALS CHEMISTRY AND PHYSICS, vol. 241, br. , str. - (Article)
Haruna K,Kumar Vesna S,Armakovic Sanja J,Armakovic Stevan,Mary Sheena Y,Thomas Renjith,Popoola Saheed A,Almohammedi AR,Roxy MS,Al-Saadi AA (2020) Spectral characterization, thermochemical studies, periodic SAPT calculations and detailed quantum mechanical profiling various physico-chemical properties of 3,4-dichlorodiuron, SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, vol. 228, br. , str. - (Article)
Bielenica Anna,Beegum Shargina,Sheena Mary Y,Shyma Mary Y,Thomas Renjith,Armakovic Stevan,Armakovic Sanja J,Madeddu Silvia,Struga Marta,Van Alsenoy Christian (2020) Experimental and computational analysis of 1-(4-chloro-3-nitrophenyl)-3-(3,4-dichlorophenyl)thiourea, JOURNAL OF MOLECULAR STRUCTURE, vol. 1205, br. , str. - (Article)
Sureshkumar Bhaskaran,Mary Sheena Y,Panicker C Yohannan,Suma Somasekharan,Armakovic Stevan,Armakovic Sanja J,Van Alsenoy Christian,Narayana Badiadka (2020) Quinoline derivatives as possible lead compounds for anti-malarial drugs: Spectroscopic, DFT and MD study, ARABIAN JOURNAL OF CHEMISTRY, vol. 13, br. 1, str. 632-648 (Article)
Klisuric Olivera R,Armakovic Sanja J,Armakovic Stevan,Markovic Sanja B,Todorovic Tamara R,Portalone Gustavo,Novovic Katarina D,Lozo Jelena M,Filipovic Nenad R (2020) Structural, biological and in-silico study of quinoline-based chalcogensemicarbazones, JOURNAL OF MOLECULAR STRUCTURE, vol. 1203, br. , str. - (Article)
Al-Otaibi Jamelah S,Sheena Mary Y,Armakovic Stevan,Thomas Renjith (2020) Hybrid and bioactive cocrystals of pyrazinamide with hydroxybenzoic acids: Detailed study of structure, spectroscopic characteristics, other potential applications and noncovalent interactions using SAPT, JOURNAL OF MOLECULAR STRUCTURE, vol. 1202, br. , str. - (Article)
Beegum Shargina,Sheena Mary Y,Shyma Mary Y,Thomas Renjith,Armakovic Stevan,Armakovic Sanja J,Zitko Jan,Dolezal Martin,Van Alsenoy Christian (2020) Exploring the detailed spectroscopic characteristics, chemical and biological activity of two cyanopyrazine-2-carboxamide derivatives using experimental and theoretical tools, SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, vol. 224, br. , str. - (Article)
Klisuric Olivera R,Armakovic Sanja J,Armakovic Stevan,Markovic Sanja B,Todorovic Tamara R,Portalone Gustavo,Filipovic Nenad R (2019) Structural and Computational Study of Quinoline-Based Chalcogensemicarbazones, ACTA CRYSTALLOGRAPHICA A-FOUNDATION AND ADVANCES, vol. 75, br. , str. - (Meeting Abstract)
Armakovic Sanja J,Grujic-Brojcin Mirjana U,Scepanovic Maja J,Armakovic Stevan,Golubovic Aleksandar V,Babic Biljana M,Abramovic Biljana F (2019) Efficiency of La-doped TiO2 calcined at different temperatures in photocatalytic degradation of beta-blockers, ARABIAN JOURNAL OF CHEMISTRY, vol. 12, br. 8, str. 5355-5369 (Article)
Tomic Bogdan T,Abraham Christina Susan,Pelemis Svetlana S,Armakovic Sanja J,Armakovic Stevan (2019) Fullerene C-24 as a potential carrier of ephedrine drug - a computational study of interactions and influence of temperature, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, vol. 21, br. 42, str. 23329-23337 (Article)
Jankov Stevan B,Armakovic Stevan,Toth Elvira,Skuban Sonja J,Srdic Vladimir V,Cvejic Zeljka N (2019) Understanding how yttrium doping influences the properties of nickel ferrite - Combined experimental and computational study, CERAMICS INTERNATIONAL, vol. 45, br. 16, str. 20290-20296 (Article)
Abraham Christina Susan,Muthu S,Prasana Johanan Christian,Armakovic Stevan,Armakovic Sanja J,Rizwana Fathima B,Geoffrey Ben,David Host Antony R (2019) Computational evaluation of the reactivity and pharmaceutical potential of an organic amine: A DFT, molecular dynamics simulations and molecular docking approach, SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, vol. 222, br. , str. - (Article; Proceedings Paper)
Khemalapure Seema S,Katti Vinay S,Hiremath Chidanandayya S,Basanagouda Mahantesha,Hiremath Sudhir M,Armakovic Sanja J,Armakovic Stevan (2019) Molecular structure, optoelectronic properties, spectroscopic (FT-IR, FT-Raman and UV-Vis), H-BDE, NBO and drug likeness investigations on 7, 8-benzocoumarin-4-acetic acid (7BAA), JOURNAL OF MOLECULAR STRUCTURE, vol. 1195, br. , str. 815-826 (Article)
Murthy Krishna P,Valverde Clodoaldo,Suneetha V,Armakovic Stevan,Armakovic Sanja J,Rani Usha N,Naidu Venkatasubba N (2019) An analysis of structural and spectroscopic signatures, the reactivity study of synthetized 4,6-dichloro-2-(methylsulfonyl)pyrimidine: A potential third-order nonlinear optical material, JOURNAL OF MOLECULAR STRUCTURE, vol. 1186, br. , str. 263-275 (Article)
Gunduz Miyase Gozde,Tahir Muhammad Nawaz,Armakovic Stevan,Kocak Ceren Ozkul,Armakovic Sanja J (2019) Design, synthesis and computational analysis of novel acridine-(sulfadiazine/sulfathiazole) hybrids as antibacterial agents, JOURNAL OF MOLECULAR STRUCTURE, vol. 1186, br. , str. 39-49 (Article)
Thomas Renjith,Mary Sheena Y,Resmi KS,Narayana Badiadka,Sarojini Baladka K,Armakovic Stevan,Armakovic Sanja J,Vijayakumar G,Van Alsenoy Christian,Mohan BJ (2019) Synthesis and spectroscopic study of two new pyrazole derivatives with detailed computational evaluation of their reactivity and pharmaceutical potential, JOURNAL OF MOLECULAR STRUCTURE, vol. 1181, br. , str. 599-612 (Article)
Prasad Kollur Shiva,Pillai Renjith Raveendran,Armakovic Stevan,Armakovic Sanja J (2019) Photophysical properties and theoretical investigations of newly synthesized pyrene-naphthalene based Schiff base ligand and its copper(II) complexes, INORGANICA CHIMICA ACTA, vol. 486, br. , str. 698-703 (Article)
Hiremath Sudhir M,Patil Anil S,Hiremath Chidanandayya S,Basanagouda Mahantesha,Khemalapure Seema S,Patil Ninganagouda R,Radder Shivaraj B,Armakovic Sanja J,Armakovic Stevan (2019) Structural, spectroscopic characterization of 2-(5-methyl-1-benzofuran-3-yl) acetic acid in monomer, dimer and identification of specific reactive, drug likeness properties: Experimental and computational study, JOURNAL OF MOLECULAR STRUCTURE, vol. 1178, br. , str. 1-17 (Article)
Pillai Renjith Raveendran,Karrouchi Khalid,Fettach Saad,Armakovic Stevan,Armakovic Sanja J,Brik Younes,Taoufik Jamal,Radi Smaail,Faouzi My El Abbes,Ansar M'hammed (2019) 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, JOURNAL OF MOLECULAR STRUCTURE, vol. 1177, br. , str. 47-54 (Article)
Beegum Shargina,Mary Sheena Y,Panicker C Yohannan,Armakovic Stevan,Armakovic Sanja J,Arisoy Mustafa,Temiz-Arpaci Ozlem,Van Alsenoy Christian (2019) Spectroscopic, antimicrobial and computational study of novel benzoxazole derivative, JOURNAL OF MOLECULAR STRUCTURE, vol. 1176, br. , str. 881-894 (Article)
Krishna-Murthy P,Suneetha V,Smitha M,Mary Sheena Y,Armakovic Stevan,Armakovic Sanja J,Rao R Sreenivasa,Suchetan PA,Al-Saadi Abdulaziz A,Pavithran Rani (2019) Synthesis, conformational, characterization and reactivity study of 1,7-bis(4-bromophenyl)heptane-1,7-dione, JOURNAL OF MOLECULAR STRUCTURE, vol. 1175, br. , str. 269-279 (Article)
Abraham Christina Susan,Muthu S,Prasana Johanan Christian,Armakovic Sanja J,Armakovic Stevan,Rizwana Fathima B,Ben Geoffrey AS (2018) Spectroscopic profiling (FT-IR, FT-Raman, NMR and UV-Vis), autoxidation mechanism (H-BDE) and molecular docking investigation of 3-(4-chlorophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine by DFT/TD-DFT and molecular dynamics: A potential SSRI drug, COMPUTATIONAL BIOLOGY AND CHEMISTRY, vol. 77, br. , str. 131-145 (Article)
Muthukkumar M,Bhuvaneswari T,Venkatesh G,Kamal C,Vennila P,Armakovic Stevan,Armakovic Sanja J,Mary Sheena Y,Panicker C Yohannan (2018) Synthesis, characterization and computational studies of semicarbazide derivative, JOURNAL OF MOLECULAR LIQUIDS, vol. 272, br. , str. 481-495 (Article)
Mary Sheena Y,Miniyar Pankaj B,Mary Sheena Y,Resmi KS,Panicker C Yohannan,Armakovic Stevan,Armakovic Sanja J,Thomas Renjith,Sureshkumar Bhaskaran (2018) Synthesis and spectroscopic study of three new oxadiazole derivatives with detailed computational evaluation of their reactivity and pharmaceutical potential, JOURNAL OF MOLECULAR STRUCTURE, vol. 1173, br. , str. 469-480 (Article)
Smitha M,Mary Sheena Y,Hossain Mossaraf,Resmi KS,Armakovic Stevan,Armakovic Sanja J,Pavithran Rani,Nanda Ashis Kumar,Van Alsenoy Christian (2018) Two novel imidazole derivatives - Combined experimental and computational study, JOURNAL OF MOLECULAR STRUCTURE, vol. 1173, br. , str. 221-239 (Article)
Hiremath Sudhir M,Suvitha A,Patil Ninganagouda R,Hiremath Chidanandayya S,Khemalapure Seema S,Pattanayak Subrat K,Negalurmath Veerabhadrayya S,Obelannavar Kotresh,Armakovic Sanja J,Armakovic Stevan (2018) Synthesis of 5-(5-methyl-benzofuran-3-ylmethyl)-3H-[1,3,4] oxadiazole-2-thione and investigation of its spectroscopic, reactivity, optoelectronic and drug likeness properties by combined computational and experimental approach, SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, vol. 205, br. , str. 95-110 (Article)
Abraham Christina Susan,Muthu S,Prasana Johanan Christian,Rizwana Fathima B,Armakovic Stevan,Armakovic Sanja J (2018) Vibrational and electronic absorption spectroscopic profiling, natural hybrid orbital, charge transfer, electron localization function and molecular docking analysis on 3-amino-3-(2-nitrophenyl) propionic acid, JOURNAL OF MOLECULAR STRUCTURE, vol. 1171, br. , str. 733-746 (Article)
Venkatesh G,Kamal C,Vennila P,Govindaraju M,Mary Sheena Y,Armakovic Stevan,Armakovic Sanja J,Kaya S,Panicker C Yohannan (2018) Molecular dynamic simulations, ALIE surface, Fukui functions geometrical, molecular docking and vibrational spectra studies of tetra chloro p and m-xylene, JOURNAL OF MOLECULAR STRUCTURE, vol. 1171, br. , str. 253-267 (Article)
Nayak Nagaraj,Prasad Kollur Shiva,Pillai Renjith Raveendran,Armakovic Stevan,Armakovic Sanja J (2018) Remarkable colorimetric sensing behavior of pyrazole-based chemosensor towards Cu(II) ion detection: synthesis, characterization and theoretical investigations, RSC ADVANCES, vol. 8, br. 32, str. 18023-18029 (Article)
Sureshkumar Bhaskaran,Mary Sheena Y,Resmi KS,Sumo S,Armakovic Stevan,Armakovic Sanja J,Van Alsenoy Christian,Narayana Badiadka,Sobhana D (2018) Spectroscopic characterization of hydroxyquinoline derivatives with bromine and iodine atoms and theoretical investigation by DFT calculations, MD simulations and molecular docking studies, JOURNAL OF MOLECULAR STRUCTURE, vol. 1167, br. , str. 95-106 (Article)
Sureshkumar Bhaskaran,Mary Sheena Y,Suma Somasekharan,Armakovic Stevan,Armakovic Sanja J,Van Alsenoy Christian,Narayana Badiadka,Sasidharan Binil P (2018) Spectroscopic characterization of 8-hydroxy-5-nitroquinoline and 5-chloro-8-hydroxy quinoline and investigation of its reactive properties by DFT calculations and molecular dynamics simulations, JOURNAL OF MOLECULAR STRUCTURE, vol. 1164, br. , str. 525-538 (Article)
Al-Tamimi Abdul-Malek S,Mary Sheena Y,Miniyar Pankaj B,Al-Wahaibi Lamya H,El-Emam Ali A,Armakovic Stevan,Armakovic Sanja J (2018) Synthesis, spectroscopic analyses, chemical reactivity and molecular docking study and anti-tubercular activity of pyrazine and condensed oxadiazole derivatives, JOURNAL OF MOLECULAR STRUCTURE, vol. 1164, br. , str. 459-469 (Article)
Magyari Jozsef,Hollo Berta Barta,Vojinovic-Jesic Ljiljana S,Radanovic Mirjana M,Armakovic Stevan,Armakovic Sanja J,Molnar Joseph,Kincses Annamaria,Gajdacs Mario,Spengler Gabriella,Szecsenyi Katalin Meszaros (2018) Interactions of Schiff base compounds and their coordination complexes with the drug cisplatin, NEW JOURNAL OF CHEMISTRY, vol. 42, br. 8, str. 5834-5843 (Article)
Murthy Krishna P,Krishnaswamy G,Armakovic Stevan,Armakovic Sanja J,Suchetan PA,Desai Nivedita R,Suneetha V,SreenivasaRao R,Bhargavi G,Kumar DB Aruna (2018) Structural and spectroscopic characterization, reactivity study and charge transfer analysis of the newly synthetized 2-(6-hydroxy-1-benzofuran-3-yl) acetic acid, JOURNAL OF MOLECULAR STRUCTURE, vol. 1162, br. , str. 81-95 (Article)
Mary Sheena Y,Al-Abdullah Ebtehal S,Aljohar Haya I,Narayana Badiadka,Nayak Prakash S,Sarojini Baladka K,Armakovic Stevan,Armakovic Sanja J,Van Alsenoy Christian,El-Emam Ali A (2018) 4-[(4-Acetylphenyl)amino]-2-methylidene-4-oxobutanoic acid, a newly synthesized amide with hydrophilic and hydrophobic segments: Spectroscopic characterization and investigation of its reactive properties, JOURNAL OF THE SERBIAN CHEMICAL SOCIETY, vol. 83, br. 1, str. 1-18 (Article)
Radanovic Mirjana M,Rodic Marko V,Vojinovic-Jesic Ljiljana S,Armakovic Stevan,Armakovic Sanja J,Leovac Vukadin M (2018) Complexes of Zn(II) and Cd(II) with 2-acetylpyridine - aminoguanidine - Syntheses, structures and DFT calculations, INORGANICA CHIMICA ACTA, vol. 473, br. , str. 160-168 (Article)
Hossain Mossaraf,Thomas Renjith,Mary Sheena Y,Resmi KS,Armakovic Stevan,Armakovic Sanja J,Nanda Ashis Kumar,Vijayakumar G,Van Alsenoy Christian (2018) Understanding reactivity of two newly synthetized imidazole derivatives by spectroscopic characterization and computational study, JOURNAL OF MOLECULAR STRUCTURE, vol. 1158, br. , str. 176-196 (Article)
Thomas Renjith,Hossain Mossaraf,Mary Sheena Y,Resmi KS,Armakovic Stevan,Armakovic Sanja J,Nanda Ashis Kumar,Ranjan Vivek Kumar,Vijayakumar G,Van Alsenoy Christian (2018) Spectroscopic analysis and molecular docking of imidazole derivatives and investigation of its reactive properties by DFT and molecular dynamics simulations, JOURNAL OF MOLECULAR STRUCTURE, vol. 1158, br. , str. 156-175 (Article)
El-Azab Adel S,Mary Sheena Y,Abdel-Aziz Alaa A-M,Miniyar Pankaj B,Armakovic Stevan,Armakovic Sanja J (2018) Synthesis, spectroscopic analyses (FT-IR and NMR), vibrational study, chemical reactivity and molecular docking study and anti-tubercular activity of condensed oxadiazole and pyrazine derivatives, JOURNAL OF MOLECULAR STRUCTURE, vol. 1156, br. , str. 657-674 (Article)
Sureshkumar Bhaskaran,Mary Sheena Y,Resmi KS,Panicker C Yohannan,Armakovic Stevan,Armakovic Sanja J,Van Alsenoy Christian,Narayana Badiadka,Suma Somasekharan (2018) Spectroscopic analysis of 8-hydroxyquinoline derivatives and investigation of its reactive properties by DFT and molecular dynamics simulations, JOURNAL OF MOLECULAR STRUCTURE, vol. 1156, br. , str. 336-347 (Article)
Menon Vidya V,Mary Sheena Y,Mary Sheena Y,Panicker C Yohannan,Bielenica Anna,Armakovic Stevan,Armakovic Sanja J,Van Alsenoy Christian (2018) Combined spectroscopic, DFr, TD-DFT and MD study of newly synthesized thiourea derivative, JOURNAL OF MOLECULAR STRUCTURE, vol. 1155, br. , str. 184-195 (Article)
Armakovic Stevan,Armakovic Sanja J,Tomic Bogdan T,Pillai Renjith Raveendran,Panicker C Yohannan (2018) Adsorption properties of graphene towards the ephedrine - A frequently used molecule in sport, COMPUTATIONAL AND THEORETICAL CHEMISTRY, vol. 1124, br. , str. 39-50 (Article)
Armakovic Sanja J,Armakovic Stevan,Cetojevic-Simin Dragana D,Sibul Filip S,Abramovic Biljana F (2018) Photocatalytic degradation of 4-amino-6-chlorobenzene-1,3-disulfonamide stable hydrolysis product of hydrochlorothiazide: Detection of intermediates and their toxicity, ENVIRONMENTAL POLLUTION, vol. 233, br. , str. 916-924 (Article)
Murthy Krishna P,Suneetha V,Armakovic Stevan,Armakovic Sanja J,Suchetan PA,Giri L,Rao R Sreenivasa (2018) Synthesis, characterization and computational study of the newly synthetized sulfonamide molecule, JOURNAL OF MOLECULAR STRUCTURE, vol. 1153, br. , str. 212-229 (Article)
Vennila P,Govindaraju M,Venkatesh G,Kamal C,Mary Sheena Y,Panicker C Yohannan,Kaya S,Armakovic Stevan,Armakovic Sanja J (2018) A complete computational and spectroscopic study of 2-bromo-1, 4-dichlorobenzene - A frequently used benzene derivative, JOURNAL OF MOLECULAR STRUCTURE, vol. 1151, br. , str. 245-255 (Article)
Sureshkumar Bhaskaran,Mary Sheena Y,Panicker C Yohannan,Resmi KS,Suma Somasekharan,Armakovic Stevan,Armakovic Sanja J,Van Alsenoy Christian (2017) Spectroscopic analysis of 8-hydroxyquinoline-5-sulphonic acid and investigation of its reactive properties by DFT and molecular dynamics simulations, JOURNAL OF MOLECULAR STRUCTURE, vol. 1150, br. , str. 540-552 (Article)
Sultan Mujeeb A,Almansour Abdulrahman I,Pillai Renjith Raveendran,Kumar Raju Suresh,Arumugam Natarajan,Armakovic Stevan,Armakovic Sanja J,Soliman Saied M (2017) Synthesis, theoretical studies and molecular docking of a novel chlorinated tetracyclic: (Z/E)-3-(1,8-dichloro-9,10-dihydro-9,10-ethanoanthracen-11-yl)acrylaldehyde, JOURNAL OF MOLECULAR STRUCTURE, vol. 1150, br. , str. 358-365 (Article)
Murthy Krishna P,Smitha M,Mary Sheena Y,Armakovic Stevan,Armakovic Sanja J,Rao R Sreenivasa,Suchetan PA,Giri L,Pavithran Rani,Van Alsenoy Christian (2017) Supramolecular architecture of 5-bromo-7-methoxy-1-methyl-1H-benzoimidazole center dot 3H(2)O: Synthesis, spectroscopic investigations, DFT computation, MD simulations and docking studies, JOURNAL OF MOLECULAR STRUCTURE, vol. 1149, br. , str. 602-612 (Article)
Radanovic Mirjana M,Rodic Marko V,Armakovic Stevan,Armakovic Sanja J,Vojinovic-Jesic Ljiljana S,Leovac Vukadin M (2017) Pyridoxylidene aminoguanidine and its copper(II) complexes - Syntheses, structure, and DFT calculations, JOURNAL OF COORDINATION CHEMISTRY, vol. 70, br. 16, str. 2870-2887 (Article)
Devi A Sarau,Aswathy VV,Mary Sheena Y,Panicker C Yohannan,Armakovic Stevan,Armakovic Sanja J,Ravindran Reena,Van Alsenoy Christian (2017) Synthesis, XRD single crystal structure analysis, vibrational spectral analysis, molecular dynamics and molecular docking studies of 2-(3-methoxy-4-hydroxyphenyl) benzothiazole, JOURNAL OF MOLECULAR STRUCTURE, vol. 1148, br. , str. 282-292 (Article)
Mary Shyma Y,Mary Shyma Y,Panicker C Yohannan,Armakovic Stevan,Armakovic Sanja J,Narayana Badiadka,Sarojini Baladka K,Van Alsenoy Christian (2017) Investigation of reactive and spectroscopic properties of oxobutanoic acid derivative: Combined spectroscopic, DFT, MD and docking study, JOURNAL OF MOLECULAR STRUCTURE, vol. 1148, br. , str. 266-275 (Article)
Prasad Kollur Shiva,Nayak Nagaraj,Pillai Renjith Raveendran,Armakovic Stevan,Armakovic Sanja J (2017) Novel synthetic approach, spectroscopic characterization and theoretical studies on global and local reactive properties of a bibenzimidazolyl derivative, JOURNAL OF MOLECULAR STRUCTURE, vol. 1147, br. , str. 121-128 (Article)
Arshad Suhana,Pillai Renjith Raveendran,Zainuri Dian Alwani,Khalib Nuridayanti Che,Razak Ibrahim Abdul,Armakovic Stevan,Armakovic Sanja J (2017) Synthesis, crystal structure analysis, molecular docking studies and density functional theory predictions of the local reactive properties and degradation properties of a novel halochalcone, JOURNAL OF MOLECULAR STRUCTURE, vol. 1144, br. , str. 246-253 (Article)
Mary Sheena Y,Al-Omary Fatmah AM,Mostafa Gamal AE,El-Emam Ali A,Manjula PS,Sarojini Baladka K,Narayana Badiadka,Armakovic Stevan,Armakovic Sanja J,Van Alsenoy Christian (2017) Insight into the reactive properties of newly synthesized 1,2,4-triazole derivative by combined experimental (FT-IR and FR-Raman) and theoretical (DFT and MD) study, JOURNAL OF MOLECULAR STRUCTURE, vol. 1141, br. , str. 542-550 (Article)
Aswathy VV,Alper-Hayta Sabiha,Yalcin Gozde,Mary Sheena Y,Panicker C Yohannan,Jojo PJ,Kaynak-Onurdag Fatma,Armakovic Stevan,Armakovic Sanja J,Yildiz Ilkay,Van Alsenoy Christian (2017) Modification of benzoxazole derivative by bromine-spectroscopic, antibacterial and reactivity study using experimental and theoretical procedures, JOURNAL OF MOLECULAR STRUCTURE, vol. 1141, br. , str. 495-511 (Article)
Prasad Kollur Shiva,Pillai Renjith Raveendran,Armakovic Stevan,Armakovic Sanja J (2017) Theoretical investigation on the reactivity and photophysical properties of cobalt(II) and manganese(II) complexes constructed using Schiff base ligands based on ALIE and TDDFT calculations, POLYHEDRON, vol. 129, br. , str. 141-148 (Article)
Murthy Krishna P,Mary Sheena Y,Suneetha V,Panicker C Yohannan,Armakovic Stevan,Armakovic Sanja J,Giri L,Suchetan PA,Van Alsenoy Christian (2017) Towards the new heterocycle based molecule: Synthesis, characterization and reactivity study, JOURNAL OF MOLECULAR STRUCTURE, vol. 1137, br. , str. 589-605 (Article)
Arshad Suhana,Pillai Renjith Raveendran,Zainuri Dian Alwani,Khalib Nuridayanti Che,Razak Ibrahim Abdul,Armakovic Stevan,Armakovic Sanja J,Renjith Rishikesh,Panicker C Yohannan,Van Alsenoy Christian (2017) Synthesis, XRD crystal structure, spectroscopic characterization, local reactive properties using DFT and molecular dynamics simulations and molecular docking study of (E)-1-(4-bromophenyl)-3-(4-(trifluoromethoxy)phenyl)prop-2-en-1-one, JOURNAL OF MOLECULAR STRUCTURE, vol. 1137, br. , str. 419-430 (Article)
Ranjith PK,Al-Abdullah Ebtehal S,Al-Omary Fatmah AM,El-Emam Ali A,Anto PL,Sheena Mary Y,Armakovic Stevan,Armakovic Sanja J,Zitko Jan,Dolezal Martin,Van Alsenoy Christian (2017) FT-IR and FT-Raman characterization and investigation of reactive properties of N-(3-iodo-4-methylphenyl)pyrazine-2-carboxamide by molecular dynamics simulations and DFT calculations, JOURNAL OF MOLECULAR STRUCTURE, vol. 1136, br. , str. 14-24 (Article)
Arshad Suhana,Pillai Renjith Raveendran,Zainuri Dian Alwani,Khalib Nuridayanti Che,Razak Ibrahim Abdul,Armakovic Stevan,Armakovic Sanja J,Panicker C Yohannan,Van Alsenoy Christian (2017) Synthesis, crystal structure, Hirshfeld surface analysis, spectroscopic characterization, reactivity study by DFT and MD approaches and molecular docking study of a novel chalcone derivative, JOURNAL OF MOLECULAR STRUCTURE, vol. 1135, br. , str. 234-246 (Article)
Ranjith PK,Mary Sheena Y,Panicker Yohannan C,Anto PL,Armakovic Stevan,Armakovic Sanja J,Musiol Robert,Jampilek Josef,Van Alsenoy Christian (2017) New quinolone derivative: Spectroscopic characterization and reactivity study by DFT and MD approaches, JOURNAL OF MOLECULAR STRUCTURE, vol. 1135, br. , str. 1-14 (Article)
El-Azab Adel S,Mary Shyma Y,Mary Sheena Y,Panicker C Yohannan,Abdel-Aziz Alaa A-M,Mohamed Menshawy A,Armakovic Stevan,Armakovic Sanja J,Van Alsenoy Christian (2017) Spectroscopic and reactive properties of a newly synthesized quinazoline derivative: Combined experimental, DFT, molecular dynamics and docking study, JOURNAL OF MOLECULAR STRUCTURE, vol. 1134, br. , str. 863-881 (Article)
El-Azab Adel S,Mary Sheena Y,Mary Sheena Y,Panicker C Yohannan,Abdel-Aziz Alaa A-M,El-Sherbeny Magda A,Armakovic Stevan,Armakovic Sanja J,Van Alsenoy Christian (2017) Newly synthesized dihydroquinazoline derivative from the aspect of combined spectroscopic and computational study, JOURNAL OF MOLECULAR STRUCTURE, vol. 1134, br. , str. 814-827 (Article)
Aswathy VV,Mary Sheena Y,Jojo PJ,Panicker C Yohannan,Bielenica Anna,Armakovic Stevan,Armakovic Sanja J,Brzozka Paulina,Krukowski Sylwester,Van Alsenoy Christian (2017) Investigation of spectroscopic, reactive, transport and docking properties of 1-(3,4-dichloropheny1)-3[3-(trifluoromethyl)phenyl] thiourea (ANF-6): Combined experimental and computational study, JOURNAL OF MOLECULAR STRUCTURE, vol. 1134, br. , str. 668-680 (Article)
Benzon KB,Mary Sheena Y,Varghese Hema Tresa,Panicker C Yohannan,Armakovic Stevan,Armakovic Sanja J,Pradhan Kiran,Kumar-Nanda Ashis,Van Alsenoy Christian (2017) Spectroscopic, DFT, molecular dynamics and molecular docking study of 1-butyl-2-(4-hydroxypheny1)-4,5-dimethyl-imidazole 3-oxide, JOURNAL OF MOLECULAR STRUCTURE, vol. 1134, br. , str. 330-344 (Article)
Murthy Krishna P,Mary Sheena Y,Mary Sheena Y,Panicker C Yohannan,Suneetha V,Armakovic Stevan,Armakovic Sanja J,Van Alsenoy Christian,Suchetan PA (2017) Synthesis, crystal structure analysis, spectral investigations, DFT computations and molecular dynamics and docking study of 4-benzyl-5-oxomorpholine-3-carbamide, a potential bioactive agent, JOURNAL OF MOLECULAR STRUCTURE, vol. 1134, br. , str. 25-39 (Article)
Sheena-Mary Y,Al-Shehri Mona M,Jalaja K,Al-Omary Fatmah AM,El-Emam Ali A,Panicker C Yohannan,Armakovic Stevan,Armakovic Sanja J,Temiz-Arpaci Ozlem,Van Alsenoy Christian (2017) Synthesis, vibrational spectroscopic investigations, molecular docking, antibacterial studies and molecular dynamics study of 5-[(4-nitrophenyl)acetamido]-2-(4-tert-butylphenyl)benzoxazole, JOURNAL OF MOLECULAR STRUCTURE, vol. 1133, br. , str. 557-573 (Article)
Papovic Snezana M,Vranes Milan B,Armakovic Stevan,Armakovic Sanja J,Meszaros-Szecsenyi Katalin,Bester-Rogac Marija,Gadzuric Slobodan B (2017) Investigation of 1,2,3-trialkylimidazolium ionic liquids: experiment and density functional theory calculations, NEW JOURNAL OF CHEMISTRY, vol. 41, br. 2, str. 650-660 (Article)
Gadzuric Slobodan B,Tot Aleksandar S,Armakovic Stevan,Armakovic Sanja J,Panic Jovana J,Jovic Branislav D,Vranes Milan B (2017) Uncommon structure making/breaking behaviour of cholinium taurate in water, JOURNAL OF CHEMICAL THERMODYNAMICS, vol. 107, br. , str. 58-64 (Article)
Beegum Shargina,Mary Sheena Y,Varghese Herria Tresa,Panicker C Yohannan,Armakovic Stevan,Armakovic Sanja J,Zitko Jan,Dolezal Martin,Van Alsenoy Christian (2017) Vibrational spectroscopic analysis of cyanopyrazine-2-carboxamide derivatives and investigation of their reactive properties by DFT calculations and molecular dynamics simulations, JOURNAL OF MOLECULAR STRUCTURE, vol. 1131, br. , str. 1-15 (Article)
Vranes Milan B,Borisev Ivana D,Tot Aleksandar S,Armakovic Stevan,Armakovic Sanja J,Jovic Danica S,Gadzuric Slobodan B,Djordjevic Aleksandar N (2017) Self-assembling, reactivity and molecular dynamics of fullerenol nanoparticles, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, vol. 19, br. 1, str. 135-144 (Article)
Benzon KB,Sheena Mary Y,Panicker C Yohannan,Armakovic Stevan,Armakovic Sanja J,Pradhan Kiran,Nanda Ashis Kumar,Van Alsenoy Christian (2017) Studies on the synthesis, spectroscopic analysis, molecular docking and DET calculations on 1-hydroxy-2-(4-hydroxyphenyl)-4,5-dimethyl-imidazol 3-oxide, JOURNAL OF MOLECULAR STRUCTURE, vol. 1130, br. , str. 644-658 (Article)
Pillai Renjith Raveendran,Menon Vidya V,Mary Shyma Y,Armakovic Stevan,Armakovic Sanja J,Panicker C Yohannan (2017) Vibrational spectroscopic investigations, molecular dynamic simulations and molecular docking studies of N '-diphenytmethylidene-5-methyl-1H-pyrazole-3-carbohydrazide, JOURNAL OF MOLECULAR STRUCTURE, vol. 1130, br. , str. 208-222 (Article)
Menon Vidya V,Foto Egemen,Mary Sheena Y,Karatas Esin,Panicker C Yohannan,Yalcin Gozde,Armakovic Stevan,Armakovic Sanja J,Van Alsenoy Christian,Yildiz Ilkay (2017) Vibrational spectroscopic analysis, molecular dynamics simulations and molecular docking study of 5-nitro-2-phenoxymethyl benzimidazole, JOURNAL OF MOLECULAR STRUCTURE, vol. 1129, br. , str. 86-97 (Article)
War Javeed Ahmad,Jalaja K,Mary Sheena Y,Panicker C Yohannan,Armakovic Stevan,Armakovic Sanja J,Srivastava Santosh Kumar,Van Alsenoy Christian (2017) Spectroscopic characterization of 1-[3-(1H-imidazol-1-yl)propyl]-3-phenylthiourea and assessment of reactive and optoelectronic properties employing DFT calculations and molecular dynamics simulations, JOURNAL OF MOLECULAR STRUCTURE, vol. 1129, br. , str. 72-85 (Article)
Armakovic Stevan,Armakovic Sanja J,Koziel Slawomir (2017) Optoelectronic properties of curved carbon systems, CARBON, vol. 111, br. , str. 371-379 (Article)
Mary Sheena Y,Alzoman Nourah Z,Menon Vidya V,Al-Abdullah Ebtehal S,El-Emam Ali A,Panicker C Yohannan,Temiz-Arpaci Ozlem,Armakovic Stevan,Armakovic Sanja J,Van Alsenoy Christian (2017) Reactive, spectroscopic and antimicrobial assessments of 5-[(4-methylphenyl) acetamido]-2-(4-tert-butylphenyl)benzoxazole: Combined experimental and computational study, JOURNAL OF MOLECULAR STRUCTURE, vol. 1128, br. , str. 694-706 (Article)
Zainuri D Alwani,Arshad Suhana,Khalib N Che,Razak Ibrahim Abdul,Pillai Renjith Raveendran,Sulaiman S Fariza,Shafiqah Hashim N,Ooi K Leong,Armakovic Stevan,Armakovic Sanja J,Panicker C Yohannan,Van Alsenoy Christian (2017) Synthesis, XRD crystal structure, spectroscopic characterization (FT-IR, H-1 and C-13 NMR), DFT studies, chemical reactivity and bond dissociation energy studies using molecular dynamics simulations and evaluation of antimicrobial and antioxidant activities of a novel chalcone derivative, (E)-1-(4-bromopheny1)-3-(4-iodophenyl)prop-2-en-l-one, JOURNAL OF MOLECULAR STRUCTURE, vol. 1128, br. , str. 520-533 (Article)
Jalaja K,Mary Sheena Y,Panicker C Yohannan,Armakovic Stevan,Armakovic Sanja J,Sagar BK,Girisha M,Yathirajan HS,Van Alsenoy Christian (2017) Spectroscopic characterization of 4[2-(5-Ethylpyridin-2-yl)ethoxy] benzaldehyde oxime and investigation of its reactive properties by DFT calculations and molecular dynamics simulations, JOURNAL OF MOLECULAR STRUCTURE, vol. 1128, br. , str. 245-256 (Article)
Al-Omary Fatmah AM,Mary Sheena Y,Beegum Shargina,Panicker C Yohannan,Al-Shehri Mona M,El-Emam Ali A,Armakovic Stevan,Armakovic Sanja J,Van Alsenoy Christian (2017) Molecular conformational analysis, reactivity, vibrational spectral analysis and molecular dynamics and docking studies of 6-chloro-5-isopropylpyrimidine-2,4(1H,3H)-dione, a potential precursor to bioactive agent, JOURNAL OF MOLECULAR STRUCTURE, vol. 1127, br. , str. 427-436 (Article)
Menon Vidya V,Fazal Edakot,Mary Sheena Y,Panicker C Yohannan,Armakovic Stevan,Armakovic Sanja J,Nagarajan Subban,Van Alsenoy Christian (2017) FT-IR, FT-Raman and NMR characterization of 2-isopropyl-5-methylcyclohexyl quinoline-2-carboxylate and investigation of its reactive and optoelectronic properties by molecular dynamics simulations and DFT calculations, JOURNAL OF MOLECULAR STRUCTURE, vol. 1127, br. , str. 124-137 (Article)
Mary Sheena Y,Aswathy VV,Panicker C Yohannan,Bielenica Anna,Brzozka Paulina,Savczenko Oleksandra,Armakovic Stevan,Armakovic Sanja J,Van Alsenoy Christian (2016) Spectroscopic, single crystal XRD structure, DFT and molecular dynamics investigation of 1-(3-chloro-4-fluorophenyl)-3-[3-(trifluoromethyl)phenyl]thiourea, RSC Advances, vol. 6, br. 113, str. 111997-112015 (Article)
Armakovic Stevan,Armakovic Sanja J,Abramovic Biljana F (2016) Theoretical investigation of loratadine reactivity in order to understand its degradation properties: DFT and MD study, JOURNAL OF MOLECULAR MODELING, vol. 22, br. 10, str. - (Article)
Armakovic Stevan,Armakovic Sanja J,Vranes Milan B,Tot Aleksandar S,Gadzuric Slobodan B (2016) Determination of reactive properties of 1-butyl-3-methylimidazolium taurate ionic liquid employing DFT calculations, JOURNAL OF MOLECULAR LIQUIDS, vol. 222, br. , str. 796-803 (Article)
Armakovic Stevan,Armakovic Sanja J (2016) Investigation of boron modified graphene nanostructures; optoelectronic properties of graphene nanoparticles and transport properties of graphene nanosheets, JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, vol. 98, br. , str. 156-166 (Article)
Armakovic Stevan,Armakovic Sanja J,Pelemis Svetlana S,Mirjanic Dragoljub Lj (2016) Influence of sumanene modifications with boron and nitrogen atoms to its hydrogen adsorption properties, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, vol. 18, br. 4, str. 2859-2870 (Article)
Armakovic Stevan,Armakovic Sanja J,Holodkov Vladimir,Pelemis Svetlana S (2016) Optoelectronic properties of higher acenes, their BN analogue and substituted derivatives, MATERIALS CHEMISTRY AND PHYSICS, vol. 170, br. , str. 210-217 (Article)
Vranes Milan B,Tot Aleksandar S,Armakovic Stevan,Armakovic Sanja J,Gadzuric Slobodan B (2016) Structure making properties of 1-(2-hydroxylethyl)-3-methylimidazolium chloride ionic liquid, JOURNAL OF CHEMICAL THERMODYNAMICS, vol. 95, br. , str. 174-179 (Article)
Tot Aleksandar S,Armakovic Stevan,Armakovic Sanja J,Gadzuric Slobodan B,Vranes Milan B (2016) Kosmotropism of newly synthesized 1-butyl-3-methylimidazolium taurate ionic liquid: Experimental and computational study, JOURNAL OF CHEMICAL THERMODYNAMICS, vol. 94, br. , str. 85-95 (Article)
Vranes Milan B,Armakovic Stevan,Tot Aleksandar S,Papovic Snezana M,Zec Nebojsa,Armakovic Sanja J,Banic Nemanja D,Abramovic Biljana F,Gadzuric Slobodan B (2016) Structuring of water in the new generation ionic liquid - Comparative experimental and theoretical study, JOURNAL OF CHEMICAL THERMODYNAMICS, vol. 93, br. , str. 164-171 (Article)
Armakovic Stevan,Armakovic Sanja J,Vranes Milan B,Tot Aleksandar S,Gadzuric Slobodan B (2015) DFT study of 1-butyl-3-methylimidazolium salicylate: a third-generation ionic liquid, JOURNAL OF MOLECULAR MODELING, vol. 21, br. 9, str. - (Article)
Armakovic Stevan,Armakovic Sanja J,Pelemis Svetlana S,Setrajcic Jovan P (2015) Optoelectronic and charge carrier hopping properties of ultra-thin boron nitride nanotubes, SUPERLATTICES AND MICROSTRUCTURES, vol. 79, br. , str. 79-85 (Article)
Armakovic Stevan,Armakovic Sanja J,Setrajcic Jovan P,Holodkov Vladimir (2014) Aromaticity, response, and nonlinear optical properties of sumanene modified with boron and nitrogen atoms, JOURNAL OF MOLECULAR MODELING, vol. 20, br. 12, str. - (Article)
Armakovic Stevan,Armakovic Sanja J,Setrajcic Jovan P,Jacimovski Stevo K,Holodkov Vladimir (2014) Sumanene and its adsorption properties towards CO, CO2 and NH3 molecules, JOURNAL OF MOLECULAR MODELING, vol. 20, br. 4, str. - (Article)
Setrajcic Jovan P,Armakovic Stevan,Setrajcic Igor J,Dzambas Ljubisa D (2014) Surface Localization of Electrons in Ultrathin Crystalline Structures, MODERN PHYSICS LETTERS B, vol. 28, br. 4, str. - (Article)
Armakovic Stevan,Armakovic Stevan,Setrajcic Jovan P (2013) Hydrogen storage properties of sumanene, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, vol. 38, br. 27, str. 12190-12198 (Article)
Armakovic Stevan,Armakovic Sanja J,Setrajcic Jovan P,Setrajcic Igor J (2013) Optical and bowl-to-bowl inversion properties of sumanene substituted on its benzylic positions; a DFT/TD-DFT study, CHEMICAL PHYSICS LETTERS, vol. 578, br. , str. 156-161 (Article)
Armakovic Stevan,Armakovic Sanja J,Setrajcic Jovan P,Dzambas Ljubisa D (2013) Specificities of boron disubstituted sumanenes, JOURNAL OF MOLECULAR MODELING, vol. 19, br. 3, str. 1153-1166 (Article)
Setrajcic Jovan P,Delic Nenad V,Setrajcic Igor J,Rodic Dragana,Armakovic Stevan,Setrajcic-Tomic Ana J,Pelemis Svetlana S,Skipina Blanka (2012) Changes in Optical Characteristics of Dielectric Nanofilm Structures in Relation to Bulk Ones, 2012 28TH INTERNATIONAL CONFERENCE ON MICROELECTRONICS (MIEL), vol. , br. , str. 125-128 (Proceedings Paper)
Armakovic Stevan,Armakovic Sanja J,Setrajcic Jovan P,Setrajcic Igor J (2012) Active components of frequently used beta-blockers from the aspect of computational study, JOURNAL OF MOLECULAR MODELING, vol. 18, br. 9, str. 4491-4501 (Article)
Setrajcic Jovan P,Mirjanic Dragoljub Lj,Setrajcic-Tomic Ana J,Armakovic Stevan,Setrajcic Igor J (2011) Core-Shell Nanomodels for Biomedical Applications, MODTECH 2011: NEW FACE OF T.M.C.R., VOL I AND II, vol. , br. , str. 545-548 (Proceedings Paper)
Delic Nenad V,Setrajcic Jovan P,Armakovic Stevan,Setrajcic Ana J,Cvetkovic Sasa,Setrajcic Igor J,Holodkov Vladimir (2010) Fundamental Characteristics of the Individual Photon and their Interaction with Brain Photons, INTERNATIONAL MULTICONFERENCE OF ENGINEERS AND COMPUTER SCIENTISTS (IMECS 2010), VOLS I-III, vol. , br. , str. 784-786 (Proceedings Paper)