@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={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={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={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},
}