@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={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={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={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={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={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={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={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={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={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={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={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={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={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={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={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={Onawole AT,Al-Ahmadi AF,Mary Sheena Y,Panicker C Yohannan,Ullah N,Armakovic Sanja J,Armakovic Sanja J,Van Alsenoy Christian,Al-Saadi Abdulaziz A},
year={2017},
title={Conformational, vibrational and DFT studies of a newly synthesized arylpiperazine-based drug and evaluation of its reactivity towards the human GABA receptor},
journal={JOURNAL OF MOLECULAR STRUCTURE},
volume={1147},
number={},
pages={266-280},
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={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={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={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={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={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={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},
}