@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={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={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={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={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,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={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={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={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={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={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={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={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={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={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={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},
}