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