| Issue Date | Title | Author(s) |
| 5-Mar-2018 | Combined spectroscopic, DFT, TD-DFT and MD study of newly synthesized thiourea derivative | Menon V.; Sheena Mary Y.; Shyma Mary Y.; Panicker C.; Bielenica A.; Armaković, Stevan ; Armaković, Sanja ; Van Alsenoy C. |
| 2018 | Molecular dynamic simulations, ALIE surface, Fukui functions geometrical, molecular docking and vibrational spectra studies of tetra chloro p and m-xylene | Venkatesh G.; Kamal C.; Vennila P.; Govindaraju M.; Sheena Mary Y.; Armaković Stevan ; Armaković Sanja ; Kaya S.; Cyohannan Yohannan Panicker |
| 15-Dec-2017 | Spectroscopic analysis of 8-hydroxyquinoline-5-sulphonic acid and investigation of its reactive properties by DFT and molecular dynamics simulations | Sureshkumar B.; Sheena Mary Y.; Panicker C.; Resmi K.; Suma S.; Armaković, Stevan; Armaković, Stevan; Van Alsenoy C. |
| 15-Jul-2018 | 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 | Sureshkumar B.; Sheena Mary Y.; Suma S.; Armaković, Stevan; Armaković, Stevan; Alsenoy C.; Narayana B.; Sasidharan B. |
| 2018 | Spectroscopic characterization of hydroxyquinoline derivatives with bromine and iodine atoms and theoretical investigation by DFT calculations, MD simulations and molecular docking studies | Sureshkumar B.; Sheena Mary Y.; Resmi K.S.; Suma S.; Armaković Stevan ; Armaković Sanja ; Van Alsenoy C.; Narayana B.; Sobhana D. |
| 1-Jan-2016 | Spectroscopic, single crystal XRD structure, DFT and molecular dynamics investigation of 1-(3-chloro-4-fluorophenyl)-3-[3-(trifluoromethyl)phenyl]thiourea | Sheena Mary Y.; Aswathy V.; Panicker C.; Bielenica A.; Brzózka P.; Savczenko O.; Armaković, Stevan; Armaković, Stevan; Van Alsenoy C. |
| 5-Dec-2017 | Supramolecular architecture of 5-bromo-7-methoxy-1-methyl-1H-benzoimidazole.3H<inf>2</inf>O: Synthesis, spectroscopic investigations, DFT computation, MD simulations and docking studies | Murthy P.; Smitha M.; Sheena Mary Y.; Armaković, Stevan; Armaković, Stevan; Rao R.; Suchetan P.; Giri L.; Pavithran R.; Van Alsenoy C. |
| 2018 | Synthesis and spectroscopic study of three new oxadiazole derivatives with detailed computational evaluation of their reactivity and pharmaceutical potential | Sheena Mary Y.; Miniyar Pankaj B.; Mary Y. Shyma; Resmi K.S.; Panicker C. Yohannan; Armaković Stevan ; Armaković Sanja ; Thomas Renjith; Sureshkumar B. |
| 15-Dec-2018 | Synthesis, characterization and computational studies of semicarbazide derivative | Muthukkumar M.; Bhuvaneswari T.; Venkatesh G.; Kamal C.; Vennila P.; Armaković, Stevan; Armaković, Stevan; Sheena Mary Y.; Yohannan Panicker C. |
| 2018 | Synthesis, characterization and computational studies of semicarbazide derivative | Muthukkumar M.; Bhuvaneswari T.; Venkatesh G.; Kamal C.; Vennila P.; Armaković Stevan ; Armaković Sanja ; Sheena Mary Y.; Yohannan Panicker C. |
| 15-Apr-2017 | 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 | Murthy P.; Sheena Mary Y.; Shyma Mary Y.; Panicker C.; Suneetha V.; Armaković, Stevan; Armaković, Stevan; Van Alsenoy C.; Suchetan P. |
| 5-Apr-2017 | Synthesis, vibrational spectroscopic investigations, molecular docking, antibacterial studies and molecular dynamics study of 5-[(4-nitrophenyl)acetamido]-2-(4-tert-butylphenyl)benzoxazole | Sheena Mary Y.; Al-Shehri M.; Jalaja K.; Al-Omary F.; El-Emam A.; Yohannan Panicker C.; Armaković, Stevan; Armaković, Stevan; Temiz-Arpaci O.; Van Alsenoy C. |
| 15-Nov-2017 | Synthesis, XRD single crystal structure analysis, vibrational spectral analysis, molecular dynamics and molecular docking studies of 2-(3-methoxy-4-hydroxyphenyl) benzothiazole | Sarau Devi A.; Aswathy V.; Sheena Mary Y.; Yohannan Panicker C.; Armaković, Stevan; Armaković, Stevan; Ravindran R.; Van Alsenoy C. |
| 5-Jun-2017 | Towards the new heterocycle based molecule: Synthesis, characterization and reactivity study | Murthy P.; Sheena Mary Y.; Suneetha V.; Panicker C.; Armaković, Stevan; Armaković, Stevan; Giri L.; Suchetan P.; Van Alsenoy C. |