@ARTICLE{
author={Krunic Dusica,Armakovic Stevan,Savanovic Maria M,Armakovic Sanja J},
year={2026},
title={Atomistic Insights on Interactions Between Sulfur-Containing Pollutants and PMMA: A Semiempirical, DFT, SAPT and Molecular Dynamics Study},
journal={POLYMERS},
volume={18},
number={10},
pages={-},
document_type={Article},
} 

@ARTICLE{
author={Savanovic Maria M,Vojnovic Djordje S,Bilic Andrijana,Ilin Zarko M,Savic Igor V,Gajo Teodora,Armakovic Stevan,Armakovic Sanja J},
year={2026},
title={Understanding How Physicochemical Properties of Mancozeb and Metalaxyl Shape Onion (Allium cepa L.) Production Outcomes: Experimental Stability Studies and Molecular Modeling},
journal={SUSTAINABILITY},
volume={18},
number={9},
pages={-},
document_type={Article},
} 

@ARTICLE{
author={Savanovic Maria M,Armakovic Sanja J,Armakovic Stevan},
year={2026},
title={Photocatalytic and Photoelectrocatalytic Water Remediation: Heterogeneous Catalysts, Atomistic Modeling, and Data-Driven Approaches},
journal={ENG},
volume={7},
number={4},
pages={-},
document_type={Review},
} 

@ARTICLE{
author={Krunic Dusica,Armakovic Stevan,Yang Yang,Bilic Andrijana,Pelemis Svetlana S,Armakovic Sanja J},
year={2026},
title={Multiscale atomistic insights into interactions between PMMA and environmentally relevant β-blockers in an aqueous environment},
journal={MOLECULAR SIMULATION},
volume={},
number={},
pages={-},
document_type={Article; Early Access},
} 

@ARTICLE{
author={Bilic Andrijana,Armakovic Sanja J,Armakovic Stevan},
year={2026},
title={Photocatalytic Degradation of an Aromatic Pharmaceutical over TiO2: Experimental and Computational Insights into Inhibition Effects of Natural Organic Acids},
journal={MOLECULES},
volume={31},
number={5},
pages={-},
document_type={Article},
} 

@ARTICLE{
author={Potla Krishna Murthy,Vankayalapati Suneetha,Mishma JN Cheerlin,Janani S,Armakovic Sanja J,Armakovic Stevan},
year={2026},
title={Multifaceted study of a pyrimidine sulfonamide derivative: structure, reactivity, optoelectronics, and bioactivity},
journal={PHOSPHORUS SULFUR AND SILICON AND THE RELATED ELEMENTS},
volume={},
number={},
pages={-},
document_type={Article; Early Access},
} 

@ARTICLE{
author={Armakovic Sanja J,Bilic Andrijana,Savanovic Maria M,Kalajdzic Mladen,Savic Ana V,Kartalovic Brankica D,Brkic Boris,Bozovic Predrag,Ivanisevic Dragoslav,Armakovic Stevan},
year={2025},
title={Environmental chemistry of 6-benzyladenine and α-naphthaleneacetic acid: stability and ecotoxicological implications},
journal={JOURNAL OF THE INDIAN CHEMICAL SOCIETY},
volume={102},
number={12},
pages={-},
document_type={Article},
} 

@ARTICLE{
author={Tokovic Iva,Piper Danica,Stijepovic Ivan,Srdic Vladimir V,Castelli Ivano E,Armakovic Stevan},
year={2025},
title={Computational study of structural and electronic properties of LaMnO3 epitaxial films},
journal={MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING},
volume={33},
number={7},
pages={-},
document_type={Article},
} 

@ARTICLE{
author={Armakovic Stevan,Armakovic Sanja J},
year={2025},
title={Predicting Properties of Imidazolium-Based Ionic Liquids via Atomistica Online: Machine Learning Models and Web Tools},
journal={COMPUTATION},
volume={13},
number={9},
pages={-},
document_type={Article},
} 

@ARTICLE{
author={Armakovic Sanja J,Armakovic Stevan},
year={2025},
title={Advanced GC-MS Chemosensing Combined with Atomistic Modeling: A Synergistic Approach for Environmental Water Analysis},
journal={CHEMOSENSORS},
volume={13},
number={9},
pages={-},
document_type={Review},
} 

@ARTICLE{
author={Armakovic Sanja J,Armakovic Stevan,Bilic Andrijana,Savanovic Maria M},
year={2025},
title={ZnO-Based Photocatalysts: Synergistic Effects of Material Modifications and Machine Learning Optimization},
journal={CATALYSTS},
volume={15},
number={8},
pages={-},
document_type={Review},
} 

@ARTICLE{
author={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},
year={2025},
title={Eco-friendly zeolite/PMMA thin films for efficient phthalate removal from natural waters: a computational and experimental study},
journal={ENVIRONMENTAL SCIENCE-NANO},
volume={},
number={},
pages={-},
document_type={Article; Early Access},
} 

@ARTICLE{
author={Gowda Bhavana G,Revanasiddappa HD,Iqbal Muzaffar,Armakovic Sanja J,Armakovic Stevan,Kollur Shiva Prasad},
year={2025},
title={A highly selective Schiff base chemosensor for rapid colorimetric detection of Fe<SUP>2+</SUP> and fluorometric detection of Al<SUP>3+</SUP> ions: Synthesis, characterization, real water sample analysis and DFT studies},
journal={JOURNAL OF MOLECULAR STRUCTURE},
volume={1339},
number={},
pages={-},
document_type={Article},
} 

@ARTICLE{
author={Armakovic Sanja J,Armakovic Stevan},
year={2025},
title={Zeolite-Supported TiO<sub>2</sub> for Enhanced Photocatalytic Performance in Environmental Applications: A Review},
journal={CATALYSTS},
volume={15},
number={2},
pages={-},
document_type={Review},
} 

@ARTICLE{
author={Krunic Dusica,Armakovic Stevan,Bilic Andrijana,Armakovic Sanja J,Gavanski Lazar},
year={2025},
title={Understanding the interactions between PMMA polymer and common industrial gasses: a computational xTB, DFT, SAPT and MD study},
journal={MOLECULAR PHYSICS},
volume={},
number={},
pages={-},
document_type={Article; Early Access},
} 

@ARTICLE{
author={Ranjith PK,Panicker C Yohannan,Sureshkumar B,Armakovic Stevan,Armakovic Sanja J,Anto PL},
year={2025},
title={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={JOURNAL OF MOLECULAR STRUCTURE},
volume={1325},
number={},
pages={-},
document_type={Article},
} 

@ARTICLE{
author={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},
year={2024},
title={Cu-TiO<sub>2</sub>/Zeolite/PMMA Tablets for Efficient Dye Removal: A Study of Photocatalytic Water Purification},
journal={CATALYSTS},
volume={14},
number={11},
pages={-},
document_type={Article},
} 

@ARTICLE{
author={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},
year={2024},
title={Effect of Plasma Treatment on Self-Cleaning Features of Acrylic Paint/TiO<sub>2</sub>-Coated Surfaces for Environmental Pollutant Removal},
journal={CATALYSTS},
volume={14},
number={11},
pages={-},
document_type={Article},
} 

@ARTICLE{
author={Potla Krishna Murthy,Asiri Yahya I,Rani Nannapaneni Usha,Osorio Francisco AP,Valverde Clodoaldo,Raja Murugesan,Armakovic Sanja J,Armakovic Stevan},
year={2024},
title={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},
journal={RSC ADVANCES},
volume={14},
number={51},
pages={37709-37724},
document_type={Article},
} 

@ARTICLE{
author={Armakovic Sanja J,Savanovic Maria M,Armakovic Stevan},
year={2024},
title={Spray-Deposited TiO<sub>2</sub> Layers on Aluminum Foil for Sustainable Water Remediation},
journal={CRYSTALS},
volume={14},
number={10},
pages={-},
document_type={Article},
} 

@ARTICLE{
author={Armakovic Stevan,Vujic Djordje,Brkic Boris},
year={2024},
title={Computational Multiscale Study of the Interaction Between the PDMS Polymer and Sunscreen-Related Pollutant Molecules},
journal={MOLECULES},
volume={29},
number={20},
pages={-},
document_type={Article},
} 

@ARTICLE{
author={Kanas Nikola,Madathil Reshma K,Sharma Annu,Miljevic Bojan B,Rakic Srdjan J,Bhattacharya Subramshu SS,Srdic Vladimir V,Armakovic Stevan},
year={2024},
title={Understanding the electronic structure and transport properties of A-site SrTiO<sub>3-δ</sub> ceramics with enhanced configuration entropy},
journal={CERAMICS INTERNATIONAL},
volume={50},
number={21},
pages={40736-40746},
document_type={Article},
} 

@ARTICLE{
author={Armakovic Stevan,Ilic Daria,Brkic Boris},
year={2024},
title={Design of Novel Membranes for the Efficient Separation of Bee Alarm Pheromones in Portable Membrane Inlet Mass Spectrometric Systems},
journal={INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES},
volume={25},
number={16},
pages={-},
document_type={Article},
} 

@ARTICLE{
author={Armakovic Sanja J,Armakovic Stevan,Savanovic Maria M},
year={2024},
title={Photocatalytic Application of Polymers in Removing Pharmaceuticals from Water: A Comprehensive Review},
journal={CATALYSTS},
volume={14},
number={7},
pages={-},
document_type={Review},
} 

@ARTICLE{
author={Peric Milinko,Savanovic Maria M,Bilic Andrijana,Armakovic Sanja J,Armakovic Stevan},
year={2024},
title={Comparative analysis and validation of analytical techniques for quantification active component in pharmaceuticals: Green approach},
journal={JOURNAL OF THE INDIAN CHEMICAL SOCIETY},
volume={101},
number={7},
pages={-},
document_type={Article},
} 

@ARTICLE{
author={Manogaran Kumaran,Sivaranjani T,Sengeny Periandy,Venkatachalapathy VSK,Mahadevan M,Elangovan K,Armakovic Stevan,Armakovic Sanja J,Abramovic Biljana F},
year={2024},
title={Investigation on molecular and biomolecular spectroscopy of the novel 2BCA molecule to analyse its biological activities and binding interaction with nipah viral protein},
journal={SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY},
volume={321},
number={},
pages={-},
document_type={Article},
} 

@ARTICLE{
author={Aslan Ebru Kocak,Armakovic Sanja J,Armakovic Stevan,Ozenver Nadire,Ozkul Ceren,Gunduz Miyase Gozde},
year={2024},
title={Biginelli dihydropyrimidines carrying azole rings: Synthesis, computational studies, and evaluation of alpha-glucosidase inhibitory and antimicrobial activities},
journal={JOURNAL OF MOLECULAR STRUCTURE},
volume={1306},
number={},
pages={-},
document_type={Article},
} 

@ARTICLE{
author={Armakovic Stevan,Armakovic Sanja J},
year={2024},
title={Online and desktop graphical user interfaces for xtb programme from atomistica.online platform},
journal={MOLECULAR SIMULATION},
volume={50},
number={7-9},
pages={560-570},
document_type={Article},
} 

@ARTICLE{
author={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},
year={2024},
title={Multifaceted Study of a Y-Shaped Pyrimidine Compound: Assessing Structural Properties, Docking Interactions, and Third-Order Nonlinear Optics},
journal={ACS OMEGA},
volume={9},
number={7},
pages={7424-7438},
document_type={Article},
} 

@ARTICLE{
author={Mirjanic Vladan,Armakovic Stevan,Pelemis Svetlana S,Armakovic Sanja J},
year={2024},
title={Investigating interactions between derivatives of graphene nanosheets and articaine for prolonged dental anesthetic effects: A multiscale modeling study},
journal={JOURNAL OF MOLECULAR LIQUIDS},
volume={395},
number={},
pages={-},
document_type={Article},
} 

@ARTICLE{
author={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},
year={2024},
title={Self-Cleaning and Charge Transport Properties of Foils Coated with Acrylic Paint Containing TiO<sub>2</sub> Nanoparticles},
journal={INORGANICS},
volume={12},
number={1},
pages={-},
document_type={Article},
} 

@ARTICLE{
author={Bilic Andrijana,Armakovic Sanja J,Savanovic Maria M,Zahovic Ida E,Dodic Jelena M,Trivunovic Zorana,Savic Igor V,Gajo Teodora,Armakovic Stevan},
year={2024},
title={Photocatalytic application of bacterial-derived biopolymer in removing pharmaceutical contaminants from water},
journal={CATALYSIS COMMUNICATIONS},
volume={186},
number={},
pages={-},
document_type={Article},
} 

@ARTICLE{
author={Armakovic Stevan,Aleksic Milena,Giannoukos Stamatios,Brkic Boris},
year={2023},
title={Multiscale modeling of VOC-graphene nanostructure interactions: designing new sorbents for portable mass spectrometric applications},
journal={JOURNAL OF ANALYTICAL ATOMIC SPECTROMETRY},
volume={38},
number={12},
pages={2691-2702},
document_type={Article},
} 

@ARTICLE{
author={Armakovic Sanja J,Bilic Andrijana,Savanovic Maria M,Cetojevic-Simin Dragana D,Srdjenovic-Conic Branislava U,Kladar Nebojsa V,Armakovic Stevan},
year={2023},
title={Experimental and theoretical insights into the photoinduced degradation of nadolol in the Danube River through catalytic oxidation with radical species},
journal={CATALYSIS COMMUNICATIONS},
volume={181},
number={},
pages={-},
document_type={Article},
} 

@ARTICLE{
author={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},
year={2023},
title={Exploring the influence of structural characteristics on the stability of bioregulators in natural environmental conditions},
journal={JOURNAL OF MOLECULAR STRUCTURE},
volume={1289},
number={},
pages={-},
document_type={Article},
} 

@ARTICLE{
author={Archana Vikaraman P,Armakovic Sanja J,Armakovic Stevan,Celik Ismail,Bhagyasree JB,Babu KV Dinesh,Rudrapal Mithun,Divya Indira S,Pillai Renjith Raveendran},
year={2023},
title={Exploring the structural, photophysical and optoelectronic properties of a diaryl heptanoid curcumin derivative and identification as a SARS-CoV-2 inhibitor},
journal={JOURNAL OF MOLECULAR STRUCTURE},
volume={1281},
number={},
pages={-},
document_type={Article},
} 

@ARTICLE{
author={Bilic Andrijana,Savanovic Maria M,Armakovic Stevan,Cetojevic-Simin Dragana D,Srdjenovic-Conic Branislava U,Kladar Nebojsa V,Armakovic Sanja J},
year={2023},
title={Exploring the influence of free radicals on photolytic removal of nadolol from water: Mechanism of degradation and toxicity of intermediates},
journal={FRONTIERS IN ENVIRONMENTAL SCIENCE},
volume={11},
number={},
pages={-},
document_type={Article},
} 

@ARTICLE{
author={Prakasha G,...,Armakovic Sanja J,Armakovic Stevan,(broj koautora 16)},
year={2023},
title={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},
journal={PHARMACEUTICALS},
volume={16},
number={1},
pages={-},
document_type={Article},
} 

@ARTICLE{
author={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},
year={2023},
title={Photocatalytic Activity of the V2O5 Catalyst toward Selected Pharmaceuticals and Their Mixture: Influence of the Molecular Structure on the Efficiency of the Process},
journal={MOLECULES},
volume={28},
number={2},
pages={-},
document_type={Article},
} 

@ARTICLE{
author={Armakovic Sanja J,Savanovic Maria M,Armakovic Stevan},
year={2023},
title={Titanium Dioxide as the Most Used Photocatalyst for Water Purification: An Overview},
journal={CATALYSTS},
volume={13},
number={1},
pages={-},
document_type={Review},
} 

@ARTICLE{
author={Armakovic Stevan,Armakovic Sanja J},
year={2023},
title={Atomistica.online - web application for generating input files for ORCA molecular modelling package made with the Anvil platform},
journal={MOLECULAR SIMULATION},
volume={49},
number={1},
pages={117-123},
document_type={Article},
} 

@ARTICLE{
author={Uzelac Maria M,Srdjenovic-Conic Branislava U,Kladar Nebojsa V,Armakovic Stevan,Armakovic Sanja J},
year={2023},
title={Removal of hydrochlorothiazide from drinking and environmental water: Hydrolysis, direct and indirect photolysis},
journal={ENERGY & ENVIRONMENT},
volume={34},
number={5},
pages={1243-1257},
document_type={Article},
} 

@ARTICLE{
author={Mary Y Sheena,Mary Y Shyma,Armakovic Stevan,Armakovic Sanja J,Yadav Rohitash,Celik Ismail,Razavi Razieh},
year={2022},
title={Investigation of reactive properties, adsorption on fullerene, DFT, molecular dynamics simulation of an anthracene derivative targeting dihydrofolate reductase and human dUTPase},
journal={JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS},
volume={40},
number={21},
pages={10952-10961},
document_type={Article},
} 

@ARTICLE{
author={Jovanoski-Kostic Aleksandra,Kanas Nikola,Rajic Vladimir B,Sheena Mary Y,Bhattacharya Subramshu SS,Armakovic Stevan,Savanovic Maria M,Armakovic Sanja J},
year={2022},
title={Evaluation of Photocatalytic Performance of Nano-Sized Sr0.9La0.1TiO3 and Sr0.25Ca0.25Na0.25Pr0.25TiO3 Ceramic Powders for Water Purification},
journal={NANOMATERIALS},
volume={12},
number={23},
pages={-},
document_type={Article},
} 

@ARTICLE{
author={S Al-Otaibi Jamelah,Mary Y Sheena,Mary Y Shyma,Armakovic Sanja J,Armakovic Stevan,Van Alsenoy Christian,Yathirajan HS},
year={2022},
title={Insights into the reactivity properties, docking, DFT and MD simulations of orphenadrinium dihydrogen citrate in different solvents},
journal={JOURNAL OF MOLECULAR LIQUIDS},
volume={367},
number={},
pages={-},
document_type={Article},
} 

@ARTICLE{
author={Rakanovic Marina,Vukojevic Andrijana,Savanovic Maria M,Armakovic Stevan,Pelemis Svetlana S,Zivic Fatima T,Sladojevic Slavica G,Armakovic Sanja J},
year={2022},
title={Zeolites as Adsorbents and Photocatalysts for Removal of Dyes from the Aqueous Environment},
journal={MOLECULES},
volume={27},
number={19},
pages={-},
document_type={Article},
} 

@ARTICLE{
author={Armakovic Stevan,Mirjanic Djordje,Pelemis Svetlana S,Armakovic Sanja J},
year={2022},
title={Understanding interactions between graphene and local anesthetic molecules applied in dentistry - Towards the prolonged effects of local anesthesia},
journal={JOURNAL OF MOLECULAR LIQUIDS},
volume={366},
number={},
pages={-},
document_type={Article},
} 

@ARTICLE{
author={Aslan Ebru Kocak,Krishna Vagolu Siva,Armakovic Sanja J,Armakovic Stevan,Sahin Onur,Tonjum Tone,Gunduz Miyase Gozde},
year={2022},
title={Linking azoles to isoniazid via hydrazone bridge: Synthesis, crystal structure determination, antitubercular evaluation and computational studies},
journal={JOURNAL OF MOLECULAR LIQUIDS},
volume={354},
number={},
pages={-},
document_type={Article},
} 

@ARTICLE{
author={Stanojev Jovana D,Armakovic Stevan,Joksovic Sara,Bajac Branimir M,Matovic Jovan,Srdic Vladimir V},
year={2022},
title={Comprehensive Study of the Chemistry behind the Stability of Carboxylic SWCNT Dispersions in the Development of a Transparent Electrode},
journal={NANOMATERIALS},
volume={12},
number={11},
pages={-},
document_type={Article},
} 

@ARTICLE{
author={Ranjith PK,Ignatious Angel,Panicker Yohannan C,Sureshkumar B,Armakovic Stevan,Armakovic Sanja J,Van Alsenoy Christian,Anto PL},
year={2022},
title={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={JOURNAL OF MOLECULAR STRUCTURE},
volume={1264},
number={},
pages={-},
document_type={Article},
} 

@ARTICLE{
author={Armakovic Stevan,Vujic Djordje,Brkic Boris},
year={2022},
title={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={JOURNAL OF MOLECULAR LIQUIDS},
volume={351},
number={},
pages={-},
document_type={Article},
} 

@ARTICLE{
author={Stanojev Jovana D,Armakovic Stevan,Bajac Branimir M,Matovic Jovan,Srdic Vladimir V},
year={2022},
title={PbSe sensitized with iodine and oxygen: a combined computational and experimental study},
journal={JOURNAL OF ALLOYS AND COMPOUNDS},
volume={896},
number={},
pages={-},
document_type={Article},
} 

@ARTICLE{
author={Uzelac Maria M,Armakovic Sanja J,Armakovic Stevan,Cetojevic-Simin Dragana D,Agbaba Jasmina R,Banic Nemanja D},
year={2022},
title={The role of environmental waters ionic composition and UV-LED radiation on photodegradation, mineralization and toxicity of commonly used beta-blockers},
journal={JOURNAL OF MOLECULAR STRUCTURE},
volume={1249},
number={},
pages={-},
document_type={Article},
} 

@ARTICLE{
author={Mary Sheena Y,Mary Shyma Y,Armakovic Stevan,Armakovic Sanja J,Yadav Rohitash,Celik Ismail,Razavi Razieh},
year={2022},
title={Investigation of reactive properties, adsorption on fullerene, DFT, molecular dynamics simulation of an anthracene derivative targeting dihydrofolate reductase and human dUTPase},
journal={JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS},
volume={40},
number={21},
pages={10952-10961},
document_type={Article},
} 

@ARTICLE{
author={Mary Sheena Y,Mary Shyma Y,Armakovic Stevan,Armakovic Sanja J,Narayana Badiadka},
year={2022},
title={Understanding reactivity of a triazole derivative and its interaction with graphene and doped/undoped-coronene-a DFT study},
journal={JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS},
volume={40},
number={5},
pages={2316-2326},
document_type={Article},
} 

@ARTICLE{
author={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},
year={2021},
title={Investigation of Pharmaceutical Importance of 2H-Pyran-2-One Analogues via Computational Approaches},
journal={SYMMETRY-BASEL},
volume={13},
number={9},
pages={-},
document_type={Article},
} 

@ARTICLE{
author={Reichert Tom,Vucicevic Marija,Hillman Paula,Bleicher Marcus,Armakovic Sanja J,Armakovic Stevan},
year={2021},
title={Sumanene as a delivery system for 5-fluorouracil drug - DFT, SAPT and MD study},
journal={JOURNAL OF MOLECULAR LIQUIDS},
volume={342},
number={},
pages={-},
document_type={Article},
} 

@ARTICLE{
author={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},
year={2021},
title={Reactivity properties and adsorption behavior of a triazole derivative - DFT and MD simulation studies},
journal={JOURNAL OF MOLECULAR LIQUIDS},
volume={341},
number={},
pages={-},
document_type={Article},
} 

@ARTICLE{
author={Mumtaz Hamza,...,Armakovic Stevan,...,(broj koautora 17)},
year={2021},
title={Biomass waste utilization for adsorbent preparation in CO2 capture and sustainable environment applications},
journal={SUSTAINABLE ENERGY TECHNOLOGIES AND ASSESSMENTS},
volume={46},
number={},
pages={-},
document_type={Article},
} 

@ARTICLE{
author={Bandopadhyay Nilaj,Joshi Mayank C,Armakovic Stevan,Armakovic Sanja J,Das Hari Sankar,Choudhury Angshuman Roy,Biswas Bhaskar},
year={2021},
title={Unprecedented copper(II) coordination induced nucleophilic cleavage of a quinoxaline heterocycle: structural and computational studies},
journal={CRYSTENGCOMM},
volume={23},
number={29},
pages={5078-5086},
document_type={Article},
} 

@ARTICLE{
author={Mary Sheena Y,Mary Shyma Y,Bielenica Anna,Armakovic Stevan,Armakovic Sanja J,Chandramohan Vivek,Dammalli Manjunath},
year={2021},
title={Investigation of the reactivity properties of a thiourea derivative with anticancer activity by DFT and MD simulations},
journal={JOURNAL OF MOLECULAR MODELING},
volume={27},
number={8},
pages={-},
document_type={Article},
} 

@ARTICLE{
author={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},
year={2021},
title={Structural, antioxidant, antiproliferative and in & ndash;silico study of pyridine-based hydrazonyl & ndash;selenazoles and their sulphur isosteres},
journal={JOURNAL OF MOLECULAR STRUCTURE},
volume={1240},
number={},
pages={-},
document_type={Article},
} 

@ARTICLE{
author={Mary Sheena Y,Mary Shyma Y,Armakovic Stevan,Armakovic Sanja J,Yadav Rohitash,Celik Ismail,Mane Pratap,Chakraborty Brahmananda},
year={2021},
title={Stability and reactivity study of bio-molecules brucine and colchicine towards electrophile and nucleophile attacks: Insight from DFT and MD simulations},
journal={JOURNAL OF MOLECULAR LIQUIDS},
volume={335},
number={},
pages={-},
document_type={Article},
} 

@ARTICLE{
author={Mary Sheena Y,Mary Shyma Y,Armakovic Stevan,Armakovic Sanja J,Kratky Martin,Vinsova Jarmila,Baraldi Cecilia,Gamberini Maria Cristina},
year={2021},
title={Concentration and solvent dependent SERS, DFT, MD simulations and molecular docking studies of a thioxothiazolidine derivative with antimicrobial properties},
journal={JOURNAL OF MOLECULAR LIQUIDS},
volume={329},
number={},
pages={-},
document_type={Article},
} 

@ARTICLE{
author={Armakovic Sanja J,Mary Sheena Y,Mary Shyma Y,Pelemis Svetlana S,Armakovic Stevan},
year={2021},
title={Optoelectronic properties of the newly designed 1,3,5-triazine derivatives with isatin, chalcone and acridone moieties},
journal={COMPUTATIONAL AND THEORETICAL CHEMISTRY},
volume={1197},
number={},
pages={-},
document_type={Article},
} 

@ARTICLE{
author={Mary Sheena Y,Mary Shyma Y,Armakovic Stevan,Armakovic Sanja J,Pakosinska-Parys Magdalena,Yadav Rohitash,Celik Ismail},
year={2021},
title={Investigation of reactive properties of an antiviral azatricyclo derivative-KDFT, MD and docking simulations},
journal={JOURNAL OF MOLECULAR STRUCTURE},
volume={1230},
number={},
pages={-},
document_type={Article},
} 

@ARTICLE{
author={Gunduz Miyase Gozde,Armakovic Sanja J,Dengiz Cagatay,Tahir Muhammad Nawaz,Armakovic Stevan},
year={2021},
title={Crystal structure determination and computational studies of 1,4-dihydropyridine derivatives as selective T-type calcium channel blockers},
journal={JOURNAL OF MOLECULAR STRUCTURE},
volume={1230},
number={},
pages={-},
document_type={Article},
} 

@ARTICLE{
author={Abramovic Biljana F,Uzelac Maria M,Armakovic Sanja J,Gasic Uros M,Cetojevic-Simin Dragana D,Armakovic Stevan},
year={2021},
title={Experimental and computational study of hydrolysis and photolysis of antibiotic ceftriaxone: Degradation kinetics, pathways, and toxicity},
journal={SCIENCE OF THE TOTAL ENVIRONMENT},
volume={768},
number={},
pages={-},
document_type={Article},
} 

@ARTICLE{
author={Mary Sheena Y,Mary Shyma Y,Thomas Renjith,Narayana Badiadka,Samshuddin S,Sarojini Baladka K,Armakovic Stevan,Armakovic Sanja J,Pillai Girinath G},
year={2021},
title={Theoretical Studies on the Structure and Various Physico-Chemical and Biological Properties of a Terphenyl Derivative with Immense Anti-Protozoan Activity},
journal={POLYCYCLIC AROMATIC COMPOUNDS},
volume={41},
number={4},
pages={825-840},
document_type={Article},
} 

@ARTICLE{
author={Jankov Stevan B,Armakovic Stevan,Toth Elvira,Srdic Vladimir V,Cvejic Zeljka N,Skuban Sonja J},
year={2020},
title={Electronic structure of yttrium-doped zinc ferrite - Insights from experiment and theory},
journal={JOURNAL OF ALLOYS AND COMPOUNDS},
volume={842},
number={},
pages={-},
document_type={Article},
} 

@ARTICLE{
author={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},
year={2020},
title={Tumoricidal Potential of Novel Amino-1,10-phenanthroline Derived Imine Ligands: Chemical Preparation, Structure, and Biological Investigations},
journal={MOLECULES},
volume={25},
number={12},
pages={-},
document_type={Article},
} 

@ARTICLE{
author={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},
year={2020},
title={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={JOURNAL OF MOLECULAR STRUCTURE},
volume={1217},
number={},
pages={-},
document_type={Article},
} 

@ARTICLE{
author={Armakovic Sanja J,Armakovic Stevan,Sibul Filip S,Cetojevic-Simin Dragana D,Tubic Aleksandra M,Abramovic Biljana F},
year={2020},
title={Kinetics, mechanism and toxicity of intermediates of solar light induced photocatalytic degradation of pindolol: Experimental and computational modeling approach},
journal={JOURNAL OF HAZARDOUS MATERIALS},
volume={393},
number={},
pages={-},
document_type={Article},
} 

@ARTICLE{
author={Rikalo Aleksandar,Nikolic Marina,Alanov Marija,Vukovic Aleksandar,Armakovic Sanja J,Armakovic Stevan},
year={2020},
title={A DFT and MD study of reactive, H-2 adsorption and optoelectronic properties of graphane nanoparticles - An influence of boron doping},
journal={MATERIALS CHEMISTRY AND PHYSICS},
volume={241},
number={},
pages={-},
document_type={Article},
} 

@ARTICLE{
author={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},
year={2020},
title={Spectral characterization, thermochemical studies, periodic SAPT calculations and detailed quantum mechanical profiling various physico-chemical properties of 3,4-dichlorodiuron},
journal={SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY},
volume={228},
number={},
pages={-},
document_type={Article},
} 

@ARTICLE{
author={Bielenica Anna,Beegum Shargina,Sheena Mary Y,Shyma Mary Y,Thomas Renjith,Armakovic Stevan,Armakovic Sanja J,Madeddu Silvia,Struga Marta,Van Alsenoy Christian},
year={2020},
title={Experimental and computational analysis of 1-(4-chloro-3-nitrophenyl)-3-(3,4-dichlorophenyl)thiourea},
journal={JOURNAL OF MOLECULAR STRUCTURE},
volume={1205},
number={},
pages={-},
document_type={Article},
} 

@ARTICLE{
author={Sureshkumar Bhaskaran,Mary Sheena Y,Panicker C Yohannan,Suma Somasekharan,Armakovic Stevan,Armakovic Sanja J,Van Alsenoy Christian,Narayana Badiadka},
year={2020},
title={Quinoline derivatives as possible lead compounds for anti-malarial drugs: Spectroscopic, DFT and MD study},
journal={ARABIAN JOURNAL OF CHEMISTRY},
volume={13},
number={1},
pages={632-648},
document_type={Article},
} 

@ARTICLE{
author={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},
year={2020},
title={Structural, biological and in-silico study of quinoline-based chalcogensemicarbazones},
journal={JOURNAL OF MOLECULAR STRUCTURE},
volume={1203},
number={},
pages={-},
document_type={Article},
} 

@ARTICLE{
author={Al-Otaibi Jamelah S,Sheena Mary Y,Armakovic Stevan,Thomas Renjith},
year={2020},
title={Hybrid and bioactive cocrystals of pyrazinamide with hydroxybenzoic acids: Detailed study of structure, spectroscopic characteristics, other potential applications and noncovalent interactions using SAPT},
journal={JOURNAL OF MOLECULAR STRUCTURE},
volume={1202},
number={},
pages={-},
document_type={Article},
} 

@ARTICLE{
author={Beegum Shargina,Sheena Mary Y,Shyma Mary Y,Thomas Renjith,Armakovic Stevan,Armakovic Sanja J,Zitko Jan,Dolezal Martin,Van Alsenoy Christian},
year={2020},
title={Exploring the detailed spectroscopic characteristics, chemical and biological activity of two cyanopyrazine-2-carboxamide derivatives using experimental and theoretical tools},
journal={SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY},
volume={224},
number={},
pages={-},
document_type={Article},
} 

@ARTICLE{
author={Klisuric Olivera R,Armakovic Sanja J,Armakovic Stevan,Markovic Sanja B,Todorovic Tamara R,Portalone Gustavo,Filipovic Nenad R},
year={2019},
title={Structural and Computational Study of Quinoline-Based Chalcogensemicarbazones},
journal={ACTA CRYSTALLOGRAPHICA A-FOUNDATION AND ADVANCES},
volume={75},
number={},
pages={-},
document_type={Meeting Abstract},
} 

@ARTICLE{
author={Armakovic Sanja J,Grujic-Brojcin Mirjana U,Scepanovic Maja J,Armakovic Stevan,Golubovic Aleksandar V,Babic Biljana M,Abramovic Biljana F},
year={2019},
title={Efficiency of La-doped TiO2 calcined at different temperatures in photocatalytic degradation of beta-blockers},
journal={ARABIAN JOURNAL OF CHEMISTRY},
volume={12},
number={8},
pages={5355-5369},
document_type={Article},
} 

@ARTICLE{
author={Tomic Bogdan T,Abraham Christina Susan,Pelemis Svetlana S,Armakovic Sanja J,Armakovic Stevan},
year={2019},
title={Fullerene C-24 as a potential carrier of ephedrine drug - a computational study of interactions and influence of temperature},
journal={PHYSICAL CHEMISTRY CHEMICAL PHYSICS},
volume={21},
number={42},
pages={23329-23337},
document_type={Article},
} 

@ARTICLE{
author={Jankov Stevan B,Armakovic Stevan,Toth Elvira,Skuban Sonja J,Srdic Vladimir V,Cvejic Zeljka N},
year={2019},
title={Understanding how yttrium doping influences the properties of nickel ferrite - Combined experimental and computational study},
journal={CERAMICS INTERNATIONAL},
volume={45},
number={16},
pages={20290-20296},
document_type={Article},
} 

@ARTICLE{
author={Abraham Christina Susan,Muthu S,Prasana Johanan Christian,Armakovic Stevan,Armakovic Sanja J,Rizwana Fathima B,Geoffrey Ben,David Host Antony R},
year={2019},
title={Computational evaluation of the reactivity and pharmaceutical potential of an organic amine: A DFT, molecular dynamics simulations and molecular docking approach},
journal={SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY},
volume={222},
number={},
pages={-},
document_type={Article; Proceedings Paper},
} 

@ARTICLE{
author={Khemalapure Seema S,Katti Vinay S,Hiremath Chidanandayya S,Basanagouda Mahantesha,Hiremath Sudhir M,Armakovic Sanja J,Armakovic Stevan},
year={2019},
title={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={JOURNAL OF MOLECULAR STRUCTURE},
volume={1195},
number={},
pages={815-826},
document_type={Article},
} 

@ARTICLE{
author={Murthy Krishna P,Valverde Clodoaldo,Suneetha V,Armakovic Stevan,Armakovic Sanja J,Rani Usha N,Naidu Venkatasubba N},
year={2019},
title={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={JOURNAL OF MOLECULAR STRUCTURE},
volume={1186},
number={},
pages={263-275},
document_type={Article},
} 

@ARTICLE{
author={Gunduz Miyase Gozde,Tahir Muhammad Nawaz,Armakovic Stevan,Kocak Ceren Ozkul,Armakovic Sanja J},
year={2019},
title={Design, synthesis and computational analysis of novel acridine-(sulfadiazine/sulfathiazole) hybrids as antibacterial agents},
journal={JOURNAL OF MOLECULAR STRUCTURE},
volume={1186},
number={},
pages={39-49},
document_type={Article},
} 

@ARTICLE{
author={Thomas Renjith,Mary Sheena Y,Resmi KS,Narayana Badiadka,Sarojini Baladka K,Armakovic Stevan,Armakovic Sanja J,Vijayakumar G,Van Alsenoy Christian,Mohan BJ},
year={2019},
title={Synthesis and spectroscopic study of two new pyrazole derivatives with detailed computational evaluation of their reactivity and pharmaceutical potential},
journal={JOURNAL OF MOLECULAR STRUCTURE},
volume={1181},
number={},
pages={599-612},
document_type={Article},
} 

@ARTICLE{
author={Prasad Kollur Shiva,Pillai Renjith Raveendran,Armakovic Stevan,Armakovic Sanja J},
year={2019},
title={Photophysical properties and theoretical investigations of newly synthesized pyrene-naphthalene based Schiff base ligand and its copper(II) complexes},
journal={INORGANICA CHIMICA ACTA},
volume={486},
number={},
pages={698-703},
document_type={Article},
} 

@ARTICLE{
author={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},
year={2019},
title={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={JOURNAL OF MOLECULAR STRUCTURE},
volume={1178},
number={},
pages={1-17},
document_type={Article},
} 

@ARTICLE{
author={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},
year={2019},
title={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={JOURNAL OF MOLECULAR STRUCTURE},
volume={1177},
number={},
pages={47-54},
document_type={Article},
} 

@ARTICLE{
author={Beegum Shargina,Mary Sheena Y,Panicker C Yohannan,Armakovic Stevan,Armakovic Sanja J,Arisoy Mustafa,Temiz-Arpaci Ozlem,Van Alsenoy Christian},
year={2019},
title={Spectroscopic, antimicrobial and computational study of novel benzoxazole derivative},
journal={JOURNAL OF MOLECULAR STRUCTURE},
volume={1176},
number={},
pages={881-894},
document_type={Article},
} 

@ARTICLE{
author={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},
year={2019},
title={Synthesis, conformational, characterization and reactivity study of 1,7-bis(4-bromophenyl)heptane-1,7-dione},
journal={JOURNAL OF MOLECULAR STRUCTURE},
volume={1175},
number={},
pages={269-279},
document_type={Article},
} 

@ARTICLE{
author={Abraham Christina Susan,Muthu S,Prasana Johanan Christian,Armakovic Sanja J,Armakovic Stevan,Rizwana Fathima B,Ben Geoffrey AS},
year={2018},
title={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},
journal={COMPUTATIONAL BIOLOGY AND CHEMISTRY},
volume={77},
number={},
pages={131-145},
document_type={Article},
} 

@ARTICLE{
author={Muthukkumar M,Bhuvaneswari T,Venkatesh G,Kamal C,Vennila P,Armakovic Stevan,Armakovic Sanja J,Mary Sheena Y,Panicker C Yohannan},
year={2018},
title={Synthesis, characterization and computational studies of semicarbazide derivative},
journal={JOURNAL OF MOLECULAR LIQUIDS},
volume={272},
number={},
pages={481-495},
document_type={Article},
} 

@ARTICLE{
author={Mary Sheena Y,Miniyar Pankaj B,Mary Sheena Y,Resmi KS,Panicker C Yohannan,Armakovic Stevan,Armakovic Sanja J,Thomas Renjith,Sureshkumar Bhaskaran},
year={2018},
title={Synthesis and spectroscopic study of three new oxadiazole derivatives with detailed computational evaluation of their reactivity and pharmaceutical potential},
journal={JOURNAL OF MOLECULAR STRUCTURE},
volume={1173},
number={},
pages={469-480},
document_type={Article},
} 

@ARTICLE{
author={Smitha M,Mary Sheena Y,Hossain Mossaraf,Resmi KS,Armakovic Stevan,Armakovic Sanja J,Pavithran Rani,Nanda Ashis Kumar,Van Alsenoy Christian},
year={2018},
title={Two novel imidazole derivatives - Combined experimental and computational study},
journal={JOURNAL OF MOLECULAR STRUCTURE},
volume={1173},
number={},
pages={221-239},
document_type={Article},
} 

@ARTICLE{
author={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},
year={2018},
title={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},
journal={SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY},
volume={205},
number={},
pages={95-110},
document_type={Article},
} 

@ARTICLE{
author={Abraham Christina Susan,Muthu S,Prasana Johanan Christian,Rizwana Fathima B,Armakovic Stevan,Armakovic Sanja J},
year={2018},
title={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={JOURNAL OF MOLECULAR STRUCTURE},
volume={1171},
number={},
pages={733-746},
document_type={Article},
} 

@ARTICLE{
author={Venkatesh G,Kamal C,Vennila P,Govindaraju M,Mary Sheena Y,Armakovic Stevan,Armakovic Sanja J,Kaya S,Panicker C Yohannan},
year={2018},
title={Molecular dynamic simulations, ALIE surface, Fukui functions geometrical, molecular docking and vibrational spectra studies of tetra chloro p and m-xylene},
journal={JOURNAL OF MOLECULAR STRUCTURE},
volume={1171},
number={},
pages={253-267},
document_type={Article},
} 

@ARTICLE{
author={Nayak Nagaraj,Prasad Kollur Shiva,Pillai Renjith Raveendran,Armakovic Stevan,Armakovic Sanja J},
year={2018},
title={Remarkable colorimetric sensing behavior of pyrazole-based chemosensor towards Cu(II) ion detection: synthesis, characterization and theoretical investigations},
journal={RSC ADVANCES},
volume={8},
number={32},
pages={18023-18029},
document_type={Article},
} 

@ARTICLE{
author={Sureshkumar Bhaskaran,Mary Sheena Y,Resmi KS,Sumo S,Armakovic Stevan,Armakovic Sanja J,Van Alsenoy Christian,Narayana Badiadka,Sobhana D},
year={2018},
title={Spectroscopic characterization of hydroxyquinoline derivatives with bromine and iodine atoms and theoretical investigation by DFT calculations, MD simulations and molecular docking studies},
journal={JOURNAL OF MOLECULAR STRUCTURE},
volume={1167},
number={},
pages={95-106},
document_type={Article},
} 

@ARTICLE{
author={Sureshkumar Bhaskaran,Mary Sheena Y,Suma Somasekharan,Armakovic Stevan,Armakovic Sanja J,Van Alsenoy Christian,Narayana Badiadka,Sasidharan Binil P},
year={2018},
title={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={JOURNAL OF MOLECULAR STRUCTURE},
volume={1164},
number={},
pages={525-538},
document_type={Article},
} 

@ARTICLE{
author={Al-Tamimi Abdul-Malek S,Mary Sheena Y,Miniyar Pankaj B,Al-Wahaibi Lamya H,El-Emam Ali A,Armakovic Stevan,Armakovic Sanja J},
year={2018},
title={Synthesis, spectroscopic analyses, chemical reactivity and molecular docking study and anti-tubercular activity of pyrazine and condensed oxadiazole derivatives},
journal={JOURNAL OF MOLECULAR STRUCTURE},
volume={1164},
number={},
pages={459-469},
document_type={Article},
} 

@ARTICLE{
author={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},
year={2018},
title={Interactions of Schiff base compounds and their coordination complexes with the drug cisplatin},
journal={NEW JOURNAL OF CHEMISTRY},
volume={42},
number={8},
pages={5834-5843},
document_type={Article},
} 

@ARTICLE{
author={Murthy Krishna P,Krishnaswamy G,Armakovic Stevan,Armakovic Sanja J,Suchetan PA,Desai Nivedita R,Suneetha V,SreenivasaRao R,Bhargavi G,Kumar DB Aruna},
year={2018},
title={Structural and spectroscopic characterization, reactivity study and charge transfer analysis of the newly synthetized 2-(6-hydroxy-1-benzofuran-3-yl) acetic acid},
journal={JOURNAL OF MOLECULAR STRUCTURE},
volume={1162},
number={},
pages={81-95},
document_type={Article},
} 

@ARTICLE{
author={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},
year={2018},
title={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={JOURNAL OF THE SERBIAN CHEMICAL SOCIETY},
volume={83},
number={1},
pages={1-18},
document_type={Article},
} 

@ARTICLE{
author={Radanovic Mirjana M,Rodic Marko V,Vojinovic-Jesic Ljiljana S,Armakovic Stevan,Armakovic Sanja J,Leovac Vukadin M},
year={2018},
title={Complexes of Zn(II) and Cd(II) with 2-acetylpyridine - aminoguanidine - Syntheses, structures and DFT calculations},
journal={INORGANICA CHIMICA ACTA},
volume={473},
number={},
pages={160-168},
document_type={Article},
} 

@ARTICLE{
author={Hossain Mossaraf,Thomas Renjith,Mary Sheena Y,Resmi KS,Armakovic Stevan,Armakovic Sanja J,Nanda Ashis Kumar,Vijayakumar G,Van Alsenoy Christian},
year={2018},
title={Understanding reactivity of two newly synthetized imidazole derivatives by spectroscopic characterization and computational study},
journal={JOURNAL OF MOLECULAR STRUCTURE},
volume={1158},
number={},
pages={176-196},
document_type={Article},
} 

@ARTICLE{
author={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},
year={2018},
title={Spectroscopic analysis and molecular docking of imidazole derivatives and investigation of its reactive properties by DFT and molecular dynamics simulations},
journal={JOURNAL OF MOLECULAR STRUCTURE},
volume={1158},
number={},
pages={156-175},
document_type={Article},
} 

@ARTICLE{
author={El-Azab Adel S,Mary Sheena Y,Abdel-Aziz Alaa A-M,Miniyar Pankaj B,Armakovic Stevan,Armakovic Sanja J},
year={2018},
title={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={JOURNAL OF MOLECULAR STRUCTURE},
volume={1156},
number={},
pages={657-674},
document_type={Article},
} 

@ARTICLE{
author={Sureshkumar Bhaskaran,Mary Sheena Y,Resmi KS,Panicker C Yohannan,Armakovic Stevan,Armakovic Sanja J,Van Alsenoy Christian,Narayana Badiadka,Suma Somasekharan},
year={2018},
title={Spectroscopic analysis of 8-hydroxyquinoline derivatives and investigation of its reactive properties by DFT and molecular dynamics simulations},
journal={JOURNAL OF MOLECULAR STRUCTURE},
volume={1156},
number={},
pages={336-347},
document_type={Article},
} 

@ARTICLE{
author={Menon Vidya V,Mary Sheena Y,Mary Sheena Y,Panicker C Yohannan,Bielenica Anna,Armakovic Stevan,Armakovic Sanja J,Van Alsenoy Christian},
year={2018},
title={Combined spectroscopic, DFr, TD-DFT and MD study of newly synthesized thiourea derivative},
journal={JOURNAL OF MOLECULAR STRUCTURE},
volume={1155},
number={},
pages={184-195},
document_type={Article},
} 

@ARTICLE{
author={Armakovic Stevan,Armakovic Sanja J,Tomic Bogdan T,Pillai Renjith Raveendran,Panicker C Yohannan},
year={2018},
title={Adsorption properties of graphene towards the ephedrine - A frequently used molecule in sport},
journal={COMPUTATIONAL AND THEORETICAL CHEMISTRY},
volume={1124},
number={},
pages={39-50},
document_type={Article},
} 

@ARTICLE{
author={Armakovic Sanja J,Armakovic Stevan,Cetojevic-Simin Dragana D,Sibul Filip S,Abramovic Biljana F},
year={2018},
title={Photocatalytic degradation of 4-amino-6-chlorobenzene-1,3-disulfonamide stable hydrolysis product of hydrochlorothiazide: Detection of intermediates and their toxicity},
journal={ENVIRONMENTAL POLLUTION},
volume={233},
number={},
pages={916-924},
document_type={Article},
} 

@ARTICLE{
author={Murthy Krishna P,Suneetha V,Armakovic Stevan,Armakovic Sanja J,Suchetan PA,Giri L,Rao R Sreenivasa},
year={2018},
title={Synthesis, characterization and computational study of the newly synthetized sulfonamide molecule},
journal={JOURNAL OF MOLECULAR STRUCTURE},
volume={1153},
number={},
pages={212-229},
document_type={Article},
} 

@ARTICLE{
author={Vennila P,Govindaraju M,Venkatesh G,Kamal C,Mary Sheena Y,Panicker C Yohannan,Kaya S,Armakovic Stevan,Armakovic Sanja J},
year={2018},
title={A complete computational and spectroscopic study of 2-bromo-1, 4-dichlorobenzene - A frequently used benzene derivative},
journal={JOURNAL OF MOLECULAR STRUCTURE},
volume={1151},
number={},
pages={245-255},
document_type={Article},
} 

@ARTICLE{
author={Sureshkumar Bhaskaran,Mary Sheena Y,Panicker C Yohannan,Resmi KS,Suma Somasekharan,Armakovic Stevan,Armakovic Sanja J,Van Alsenoy Christian},
year={2017},
title={Spectroscopic analysis of 8-hydroxyquinoline-5-sulphonic acid and investigation of its reactive properties by DFT and molecular dynamics simulations},
journal={JOURNAL OF MOLECULAR STRUCTURE},
volume={1150},
number={},
pages={540-552},
document_type={Article},
} 

@ARTICLE{
author={Sultan Mujeeb A,Almansour Abdulrahman I,Pillai Renjith Raveendran,Kumar Raju Suresh,Arumugam Natarajan,Armakovic Stevan,Armakovic Sanja J,Soliman Saied M},
year={2017},
title={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={JOURNAL OF MOLECULAR STRUCTURE},
volume={1150},
number={},
pages={358-365},
document_type={Article},
} 

@ARTICLE{
author={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},
year={2017},
title={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={JOURNAL OF MOLECULAR STRUCTURE},
volume={1149},
number={},
pages={602-612},
document_type={Article},
} 

@ARTICLE{
author={Radanovic Mirjana M,Rodic Marko V,Armakovic Stevan,Armakovic Sanja J,Vojinovic-Jesic Ljiljana S,Leovac Vukadin M},
year={2017},
title={Pyridoxylidene aminoguanidine and its copper(II) complexes - Syntheses, structure, and DFT calculations},
journal={JOURNAL OF COORDINATION CHEMISTRY},
volume={70},
number={16},
pages={2870-2887},
document_type={Article},
} 

@ARTICLE{
author={Devi A Sarau,Aswathy VV,Mary Sheena Y,Panicker C Yohannan,Armakovic Stevan,Armakovic Sanja J,Ravindran Reena,Van Alsenoy Christian},
year={2017},
title={Synthesis, XRD single crystal structure analysis, vibrational spectral analysis, molecular dynamics and molecular docking studies of 2-(3-methoxy-4-hydroxyphenyl) benzothiazole},
journal={JOURNAL OF MOLECULAR STRUCTURE},
volume={1148},
number={},
pages={282-292},
document_type={Article},
} 

@ARTICLE{
author={Mary Shyma Y,Mary Shyma Y,Panicker C Yohannan,Armakovic Stevan,Armakovic Sanja J,Narayana Badiadka,Sarojini Baladka K,Van Alsenoy Christian},
year={2017},
title={Investigation of reactive and spectroscopic properties of oxobutanoic acid derivative: Combined spectroscopic, DFT, MD and docking study},
journal={JOURNAL OF MOLECULAR STRUCTURE},
volume={1148},
number={},
pages={266-275},
document_type={Article},
} 

@ARTICLE{
author={Prasad Kollur Shiva,Nayak Nagaraj,Pillai Renjith Raveendran,Armakovic Stevan,Armakovic Sanja J},
year={2017},
title={Novel synthetic approach, spectroscopic characterization and theoretical studies on global and local reactive properties of a bibenzimidazolyl derivative},
journal={JOURNAL OF MOLECULAR STRUCTURE},
volume={1147},
number={},
pages={121-128},
document_type={Article},
} 

@ARTICLE{
author={Arshad Suhana,Pillai Renjith Raveendran,Zainuri Dian Alwani,Khalib Nuridayanti Che,Razak Ibrahim Abdul,Armakovic Stevan,Armakovic Sanja J},
year={2017},
title={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={JOURNAL OF MOLECULAR STRUCTURE},
volume={1144},
number={},
pages={246-253},
document_type={Article},
} 

@ARTICLE{
author={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},
year={2017},
title={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={JOURNAL OF MOLECULAR STRUCTURE},
volume={1141},
number={},
pages={542-550},
document_type={Article},
} 

@ARTICLE{
author={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},
year={2017},
title={Modification of benzoxazole derivative by bromine-spectroscopic, antibacterial and reactivity study using experimental and theoretical procedures},
journal={JOURNAL OF MOLECULAR STRUCTURE},
volume={1141},
number={},
pages={495-511},
document_type={Article},
} 

@ARTICLE{
author={Prasad Kollur Shiva,Pillai Renjith Raveendran,Armakovic Stevan,Armakovic Sanja J},
year={2017},
title={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},
journal={POLYHEDRON},
volume={129},
number={},
pages={141-148},
document_type={Article},
} 

@ARTICLE{
author={Murthy Krishna P,Mary Sheena Y,Suneetha V,Panicker C Yohannan,Armakovic Stevan,Armakovic Sanja J,Giri L,Suchetan PA,Van Alsenoy Christian},
year={2017},
title={Towards the new heterocycle based molecule: Synthesis, characterization and reactivity study},
journal={JOURNAL OF MOLECULAR STRUCTURE},
volume={1137},
number={},
pages={589-605},
document_type={Article},
} 

@ARTICLE{
author={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},
year={2017},
title={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={JOURNAL OF MOLECULAR STRUCTURE},
volume={1137},
number={},
pages={419-430},
document_type={Article},
} 

@ARTICLE{
author={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},
year={2017},
title={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={JOURNAL OF MOLECULAR STRUCTURE},
volume={1136},
number={},
pages={14-24},
document_type={Article},
} 

@ARTICLE{
author={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},
year={2017},
title={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={JOURNAL OF MOLECULAR STRUCTURE},
volume={1135},
number={},
pages={234-246},
document_type={Article},
} 

@ARTICLE{
author={Ranjith PK,Mary Sheena Y,Panicker Yohannan C,Anto PL,Armakovic Stevan,Armakovic Sanja J,Musiol Robert,Jampilek Josef,Van Alsenoy Christian},
year={2017},
title={New quinolone derivative: Spectroscopic characterization and reactivity study by DFT and MD approaches},
journal={JOURNAL OF MOLECULAR STRUCTURE},
volume={1135},
number={},
pages={1-14},
document_type={Article},
} 

@ARTICLE{
author={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},
year={2017},
title={Spectroscopic and reactive properties of a newly synthesized quinazoline derivative: Combined experimental, DFT, molecular dynamics and docking study},
journal={JOURNAL OF MOLECULAR STRUCTURE},
volume={1134},
number={},
pages={863-881},
document_type={Article},
} 

@ARTICLE{
author={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},
year={2017},
title={Newly synthesized dihydroquinazoline derivative from the aspect of combined spectroscopic and computational study},
journal={JOURNAL OF MOLECULAR STRUCTURE},
volume={1134},
number={},
pages={814-827},
document_type={Article},
} 

@ARTICLE{
author={Aswathy VV,Mary Sheena Y,Jojo PJ,Panicker C Yohannan,Bielenica Anna,Armakovic Stevan,Armakovic Sanja J,Brzozka Paulina,Krukowski Sylwester,Van Alsenoy Christian},
year={2017},
title={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={JOURNAL OF MOLECULAR STRUCTURE},
volume={1134},
number={},
pages={668-680},
document_type={Article},
} 

@ARTICLE{
author={Benzon KB,Mary Sheena Y,Varghese Hema Tresa,Panicker C Yohannan,Armakovic Stevan,Armakovic Sanja J,Pradhan Kiran,Kumar-Nanda Ashis,Van Alsenoy Christian},
year={2017},
title={Spectroscopic, DFT, molecular dynamics and molecular docking study of 1-butyl-2-(4-hydroxypheny1)-4,5-dimethyl-imidazole 3-oxide},
journal={JOURNAL OF MOLECULAR STRUCTURE},
volume={1134},
number={},
pages={330-344},
document_type={Article},
} 

@ARTICLE{
author={Murthy Krishna P,Mary Sheena Y,Mary Sheena Y,Panicker C Yohannan,Suneetha V,Armakovic Stevan,Armakovic Sanja J,Van Alsenoy Christian,Suchetan PA},
year={2017},
title={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={JOURNAL OF MOLECULAR STRUCTURE},
volume={1134},
number={},
pages={25-39},
document_type={Article},
} 

@ARTICLE{
author={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},
year={2017},
title={Synthesis, vibrational spectroscopic investigations, molecular docking, antibacterial studies and molecular dynamics study of 5-[(4-nitrophenyl)acetamido]-2-(4-tert-butylphenyl)benzoxazole},
journal={JOURNAL OF MOLECULAR STRUCTURE},
volume={1133},
number={},
pages={557-573},
document_type={Article},
} 

@ARTICLE{
author={Papovic Snezana M,Vranes Milan B,Armakovic Stevan,Armakovic Sanja J,Meszaros-Szecsenyi Katalin,Bester-Rogac Marija,Gadzuric Slobodan B},
year={2017},
title={Investigation of 1,2,3-trialkylimidazolium ionic liquids: experiment and density functional theory calculations},
journal={NEW JOURNAL OF CHEMISTRY},
volume={41},
number={2},
pages={650-660},
document_type={Article},
} 

@ARTICLE{
author={Gadzuric Slobodan B,Tot Aleksandar S,Armakovic Stevan,Armakovic Sanja J,Panic Jovana J,Jovic Branislav D,Vranes Milan B},
year={2017},
title={Uncommon structure making/breaking behaviour of cholinium taurate in water},
journal={JOURNAL OF CHEMICAL THERMODYNAMICS},
volume={107},
number={},
pages={58-64},
document_type={Article},
} 

@ARTICLE{
author={Beegum Shargina,Mary Sheena Y,Varghese Herria Tresa,Panicker C Yohannan,Armakovic Stevan,Armakovic Sanja J,Zitko Jan,Dolezal Martin,Van Alsenoy Christian},
year={2017},
title={Vibrational spectroscopic analysis of cyanopyrazine-2-carboxamide derivatives and investigation of their reactive properties by DFT calculations and molecular dynamics simulations},
journal={JOURNAL OF MOLECULAR STRUCTURE},
volume={1131},
number={},
pages={1-15},
document_type={Article},
} 

@ARTICLE{
author={Vranes Milan B,Borisev Ivana D,Tot Aleksandar S,Armakovic Stevan,Armakovic Sanja J,Jovic Danica S,Gadzuric Slobodan B,Djordjevic Aleksandar N},
year={2017},
title={Self-assembling, reactivity and molecular dynamics of fullerenol nanoparticles},
journal={PHYSICAL CHEMISTRY CHEMICAL PHYSICS},
volume={19},
number={1},
pages={135-144},
document_type={Article},
} 

@ARTICLE{
author={Benzon KB,Sheena Mary Y,Panicker C Yohannan,Armakovic Stevan,Armakovic Sanja J,Pradhan Kiran,Nanda Ashis Kumar,Van Alsenoy Christian},
year={2017},
title={Studies on the synthesis, spectroscopic analysis, molecular docking and DET calculations on 1-hydroxy-2-(4-hydroxyphenyl)-4,5-dimethyl-imidazol 3-oxide},
journal={JOURNAL OF MOLECULAR STRUCTURE},
volume={1130},
number={},
pages={644-658},
document_type={Article},
} 

@ARTICLE{
author={Pillai Renjith Raveendran,Menon Vidya V,Mary Shyma Y,Armakovic Stevan,Armakovic Sanja J,Panicker C Yohannan},
year={2017},
title={Vibrational spectroscopic investigations, molecular dynamic simulations and molecular docking studies of N '-diphenytmethylidene-5-methyl-1H-pyrazole-3-carbohydrazide},
journal={JOURNAL OF MOLECULAR STRUCTURE},
volume={1130},
number={},
pages={208-222},
document_type={Article},
} 

@ARTICLE{
author={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},
year={2017},
title={Vibrational spectroscopic analysis, molecular dynamics simulations and molecular docking study of 5-nitro-2-phenoxymethyl benzimidazole},
journal={JOURNAL OF MOLECULAR STRUCTURE},
volume={1129},
number={},
pages={86-97},
document_type={Article},
} 

@ARTICLE{
author={War Javeed Ahmad,Jalaja K,Mary Sheena Y,Panicker C Yohannan,Armakovic Stevan,Armakovic Sanja J,Srivastava Santosh Kumar,Van Alsenoy Christian},
year={2017},
title={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={JOURNAL OF MOLECULAR STRUCTURE},
volume={1129},
number={},
pages={72-85},
document_type={Article},
} 

@ARTICLE{
author={Armakovic Stevan,Armakovic Sanja J,Koziel Slawomir},
year={2017},
title={Optoelectronic properties of curved carbon systems},
journal={CARBON},
volume={111},
number={},
pages={371-379},
document_type={Article},
} 

@ARTICLE{
author={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},
year={2017},
title={Reactive, spectroscopic and antimicrobial assessments of 5-[(4-methylphenyl) acetamido]-2-(4-tert-butylphenyl)benzoxazole: Combined experimental and computational study},
journal={JOURNAL OF MOLECULAR STRUCTURE},
volume={1128},
number={},
pages={694-706},
document_type={Article},
} 

@ARTICLE{
author={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},
year={2017},
title={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={JOURNAL OF MOLECULAR STRUCTURE},
volume={1128},
number={},
pages={520-533},
document_type={Article},
} 

@ARTICLE{
author={Jalaja K,Mary Sheena Y,Panicker C Yohannan,Armakovic Stevan,Armakovic Sanja J,Sagar BK,Girisha M,Yathirajan HS,Van Alsenoy Christian},
year={2017},
title={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={JOURNAL OF MOLECULAR STRUCTURE},
volume={1128},
number={},
pages={245-256},
document_type={Article},
} 

@ARTICLE{
author={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},
year={2017},
title={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={JOURNAL OF MOLECULAR STRUCTURE},
volume={1127},
number={},
pages={427-436},
document_type={Article},
} 

@ARTICLE{
author={Menon Vidya V,Fazal Edakot,Mary Sheena Y,Panicker C Yohannan,Armakovic Stevan,Armakovic Sanja J,Nagarajan Subban,Van Alsenoy Christian},
year={2017},
title={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={JOURNAL OF MOLECULAR STRUCTURE},
volume={1127},
number={},
pages={124-137},
document_type={Article},
} 

@ARTICLE{
author={Mary Sheena Y,Aswathy VV,Panicker C Yohannan,Bielenica Anna,Brzozka Paulina,Savczenko Oleksandra,Armakovic Stevan,Armakovic Sanja J,Van Alsenoy Christian},
year={2016},
title={Spectroscopic, single crystal XRD structure, DFT and molecular dynamics investigation of 1-(3-chloro-4-fluorophenyl)-3-[3-(trifluoromethyl)phenyl]thiourea},
journal={RSC Advances},
volume={6},
number={113},
pages={111997-112015},
document_type={Article},
} 

@ARTICLE{
author={Armakovic Stevan,Armakovic Sanja J,Abramovic Biljana F},
year={2016},
title={Theoretical investigation of loratadine reactivity in order to understand its degradation properties: DFT and MD study},
journal={JOURNAL OF MOLECULAR MODELING},
volume={22},
number={10},
pages={-},
document_type={Article},
} 

@ARTICLE{
author={Armakovic Stevan,Armakovic Sanja J,Vranes Milan B,Tot Aleksandar S,Gadzuric Slobodan B},
year={2016},
title={Determination of reactive properties of 1-butyl-3-methylimidazolium taurate ionic liquid employing DFT calculations},
journal={JOURNAL OF MOLECULAR LIQUIDS},
volume={222},
number={},
pages={796-803},
document_type={Article},
} 

@ARTICLE{
author={Armakovic Stevan,Armakovic Sanja J},
year={2016},
title={Investigation of boron modified graphene nanostructures; optoelectronic properties of graphene nanoparticles and transport properties of graphene nanosheets},
journal={JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS},
volume={98},
number={},
pages={156-166},
document_type={Article},
} 

@ARTICLE{
author={Armakovic Stevan,Armakovic Sanja J,Pelemis Svetlana S,Mirjanic Dragoljub Lj},
year={2016},
title={Influence of sumanene modifications with boron and nitrogen atoms to its hydrogen adsorption properties},
journal={PHYSICAL CHEMISTRY CHEMICAL PHYSICS},
volume={18},
number={4},
pages={2859-2870},
document_type={Article},
} 

@ARTICLE{
author={Armakovic Stevan,Armakovic Sanja J,Holodkov Vladimir,Pelemis Svetlana S},
year={2016},
title={Optoelectronic properties of higher acenes, their BN analogue and substituted derivatives},
journal={MATERIALS CHEMISTRY AND PHYSICS},
volume={170},
number={},
pages={210-217},
document_type={Article},
} 

@ARTICLE{
author={Vranes Milan B,Tot Aleksandar S,Armakovic Stevan,Armakovic Sanja J,Gadzuric Slobodan B},
year={2016},
title={Structure making properties of 1-(2-hydroxylethyl)-3-methylimidazolium chloride ionic liquid},
journal={JOURNAL OF CHEMICAL THERMODYNAMICS},
volume={95},
number={},
pages={174-179},
document_type={Article},
} 

@ARTICLE{
author={Tot Aleksandar S,Armakovic Stevan,Armakovic Sanja J,Gadzuric Slobodan B,Vranes Milan B},
year={2016},
title={Kosmotropism of newly synthesized 1-butyl-3-methylimidazolium taurate ionic liquid: Experimental and computational study},
journal={JOURNAL OF CHEMICAL THERMODYNAMICS},
volume={94},
number={},
pages={85-95},
document_type={Article},
} 

@ARTICLE{
author={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},
year={2016},
title={Structuring of water in the new generation ionic liquid - Comparative experimental and theoretical study},
journal={JOURNAL OF CHEMICAL THERMODYNAMICS},
volume={93},
number={},
pages={164-171},
document_type={Article},
} 

@ARTICLE{
author={Armakovic Stevan,Armakovic Sanja J,Vranes Milan B,Tot Aleksandar S,Gadzuric Slobodan B},
year={2015},
title={DFT study of 1-butyl-3-methylimidazolium salicylate: a third-generation ionic liquid},
journal={JOURNAL OF MOLECULAR MODELING},
volume={21},
number={9},
pages={-},
document_type={Article},
} 

@ARTICLE{
author={Armakovic Stevan,Armakovic Sanja J,Pelemis Svetlana S,Setrajcic Jovan P},
year={2015},
title={Optoelectronic and charge carrier hopping properties of ultra-thin boron nitride nanotubes},
journal={SUPERLATTICES AND MICROSTRUCTURES},
volume={79},
number={},
pages={79-85},
document_type={Article},
} 

@ARTICLE{
author={Armakovic Stevan,Armakovic Sanja J,Setrajcic Jovan P,Holodkov Vladimir},
year={2014},
title={Aromaticity, response, and nonlinear optical properties of sumanene modified with boron and nitrogen atoms},
journal={JOURNAL OF MOLECULAR MODELING},
volume={20},
number={12},
pages={-},
document_type={Article},
} 

@ARTICLE{
author={Armakovic Stevan,Armakovic Sanja J,Setrajcic Jovan P,Jacimovski Stevo K,Holodkov Vladimir},
year={2014},
title={Sumanene and its adsorption properties towards CO, CO2 and NH3 molecules},
journal={JOURNAL OF MOLECULAR MODELING},
volume={20},
number={4},
pages={-},
document_type={Article},
} 

@ARTICLE{
author={Setrajcic Jovan P,Armakovic Stevan,Setrajcic Igor J,Dzambas Ljubisa D},
year={2014},
title={Surface Localization of Electrons in Ultrathin Crystalline Structures},
journal={MODERN PHYSICS LETTERS B},
volume={28},
number={4},
pages={-},
document_type={Article},
} 

@ARTICLE{
author={Armakovic Stevan,Armakovic Stevan,Setrajcic Jovan P},
year={2013},
title={Hydrogen storage properties of sumanene},
journal={INTERNATIONAL JOURNAL OF HYDROGEN ENERGY},
volume={38},
number={27},
pages={12190-12198},
document_type={Article},
} 

@ARTICLE{
author={Armakovic Stevan,Armakovic Sanja J,Setrajcic Jovan P,Setrajcic Igor J},
year={2013},
title={Optical and bowl-to-bowl inversion properties of sumanene substituted on its benzylic positions; a DFT/TD-DFT study},
journal={CHEMICAL PHYSICS LETTERS},
volume={578},
number={},
pages={156-161},
document_type={Article},
} 

@ARTICLE{
author={Armakovic Stevan,Armakovic Sanja J,Setrajcic Jovan P,Dzambas Ljubisa D},
year={2013},
title={Specificities of boron disubstituted sumanenes},
journal={JOURNAL OF MOLECULAR MODELING},
volume={19},
number={3},
pages={1153-1166},
document_type={Article},
} 

@ARTICLE{
author={Setrajcic Jovan P,Delic Nenad V,Setrajcic Igor J,Rodic Dragana,Armakovic Stevan,Setrajcic-Tomic Ana J,Pelemis Svetlana S,Skipina Blanka},
year={2012},
title={Changes in Optical Characteristics of Dielectric Nanofilm Structures in Relation to Bulk Ones},
journal={2012 28TH INTERNATIONAL CONFERENCE ON MICROELECTRONICS (MIEL)},
volume={},
number={},
pages={125-128},
document_type={Proceedings Paper},
} 

@ARTICLE{
author={Armakovic Stevan,Armakovic Sanja J,Setrajcic Jovan P,Setrajcic Igor J},
year={2012},
title={Active components of frequently used beta-blockers from the aspect of computational study},
journal={JOURNAL OF MOLECULAR MODELING},
volume={18},
number={9},
pages={4491-4501},
document_type={Article},
} 

@ARTICLE{
author={Setrajcic Jovan P,Mirjanic Dragoljub Lj,Setrajcic-Tomic Ana J,Armakovic Stevan,Setrajcic Igor J},
year={2011},
title={Core-Shell Nanomodels for Biomedical Applications},
journal={MODTECH 2011: NEW FACE OF T.M.C.R., VOL I AND II},
volume={},
number={},
pages={545-548},
document_type={Proceedings Paper},
} 

@ARTICLE{
author={Delic Nenad V,Setrajcic Jovan P,Armakovic Stevan,Setrajcic Ana J,Cvetkovic Sasa,Setrajcic Igor J,Holodkov Vladimir},
year={2010},
title={Fundamental Characteristics of the Individual Photon and their Interaction with Brain Photons},
journal={INTERNATIONAL MULTICONFERENCE OF ENGINEERS AND COMPUTER SCIENTISTS (IMECS 2010), VOLS I-III},
volume={},
number={},
pages={784-786},
document_type={Proceedings Paper},
}