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| Issue Date | Title | Author(s) |
| 2018 | 4-[(4-Acetylphenyl)amino]-2-methylidene-4-oxobutanoic acid, a newly synthesized amide with hydrophilic and hydrophobic segments: Spectroscopic characterization and investigation of reactive properties | Sheena Mary; Al Abdullah E.; Aljohar H.; Narayana B.; Nayak P.; Sarojini B.K.; Armaković Stevan ; Armaković Sanja ; Van Alsenoy C.; El Emam Ali |
| 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 | Combined spectroscopic, DFT, TD-DFT and MD study of newly synthesized thiourea derivative | Menon Vidya V; Sheena Mary; Shyma Mary; Cyohannan Yohannan Panicker; Bielenica Anna; Armaković Stevan ; Armaković Sanja ; Van Alsenoy C. |
| 5-Nov-2017 | Conformational, vibrational and DFT studies of a newly synthesized arylpiperazine-based drug and evaluation of its reactivity towards the human GABA receptor | Onawole A.; Al-Ahmadi A.; Mary Y.; Panicker C.; Ullah N.; Armaković, Stevan; Armaković, Stevan; Van Alsenoy C.; Al-Saadi A. |
| 2017 | Conformational, vibrational and DFT studies of a newly synthesized arylpiperazine-based drug and evaluation of its reactivity towards the human gaba receptor | Onawole A.T.; Al Ahmadi A.F.; Sheena Mary; Cyohannan Yohannan Panicker; Ullah N.; Armaković Stevan ; Armaković Sanja ; Van Alsenoy C.; Al Saadi A.A. |
| 2020 | Experimental and computational analysis of 1-(4-chloro-3-nitrophenyl)-3-(3,4-dichlorophenyl)thiourea | Bielenica Anna; Beegum Shargina; Mary Y. Sheena; Mary Y. Shyma; Thomas Renjith; Armaković Stevan ; Armaković Sanja J.; Madeddu Silvia; Struga Marta; Van Alsenoy C. |
| 5-Jan-2020 | Exploring the detailed spectroscopic characteristics, chemical and biological activity of two cyanopyrazine-2-carboxamide derivatives using experimental and theoretical tools | Beegum S.; Mary Y.; Mary Y.; Thomas R.; Armaković, Stevan; Armaković, Stevan; Zitko J.; Dolezal M.; Van Alsenoy C. |
| 2020 | Exploring the detailed spectroscopic characteristics, chemical and biological activity of two cyanopyrazine-2-carboxamide derivatives using experimental and theoretical tools | Beegum Shargina; Mary Y. Sheena; Mary Y. Shyma; Thomas Renjith; Armaković Stevan ; Armaković Sanja ; Zitko Jan; Dolezal Martin; Van Alsenoy C. |
| 2017 | 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 | Ranjith P.K.; Al Abdullah E.; Al Omary Fatmah A.M.; El Emam Ali; Anto P.L.; Sheena Mary; Armaković Stevan ; Armaković Sanja ; Zitko Jan; Dolezal Martin; Van Alsenoy C. |
| 15-May-2017 | 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 | Ranjith P.; Al-Abdullah E.; Al-Omary F.; El-Emam A.; Anto P.; Sheena M.; Armaković, Stevan; Armaković, Stevan; Zitko J.; Dolezal M.; Van Alsenoy C. |
| 2017 | 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 | Arshad S.; Raveendran Pillai R.; Alwani Zainuri D.; Che Khalib N.; Abdul Razak I.; Armaković Stevan ; Armaković Sanja ; Cyohannan Yohannan Panicker; Van Alsenoy C. |
| 5-Jan-2017 | 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 | Menon V.; Fazal E.; Mary Y.; Panicker C.; Armaković, Stevan; Armaković, Stevan; Nagarajan S.; Van Alsenoy C. |
| 2017 | 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 | Menon Vidya V; Fazal Edakot; Sheena Mary; Cyohannan Yohannan Panicker; Armaković Stevan ; Armaković Sanja ; Nagarajan Subban; Van Alsenoy C. |
| 2017 | ibrational spectroscopic analysis of cyanopyrazine-2-carboxamide derivatives and investigation of their reactive properties by DFT calculations and molecular dynamics simulations | Beegum Shargina; Sheena Mary; Cyohannan Yohannan Panicker; Varghese Hema Tresa; Armaković Stevan ; Armaković Sanja ; Zitko Jan; Dolezal Martin; Van Alsenoy C. |
| 2017 | 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 | Sheena Mary; Al Omary Fatmah A.M.; Mostafa Gamal; El Emam Ali; Manjula P.S.; Sarojini B.K.; Narayana B.; Armaković Stevan ; Armaković Sanja ; Van Alsenoy C. |
| 5-Aug-2017 | 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 | Mary Y.; Al-Omary F.; Mostafa G.; El-Emam A.; Manjula P.; Sarojini B.; Narayana B.; Armaković, Stevan; Armaković, Stevan; Van Alsenoy C. |
| 15-Nov-2017 | Investigation of reactive and spectroscopic properties of oxobutanoic acid derivative: Combined spectroscopic, DFT, MD and docking study | Mary Y.; Mary Y.; Panicker C.; Armaković, Stevan; Armaković, Stevan; Narayana B.; Sarojini B.; Van Alsenoy C. |
| 2017 | Investigation of reactive and spectroscopic properties of oxobutanoic acid derivative: combined spectroscopic, DFT, MD and docking study | Sheena Mary; Shyma Mary; Cyohannan Yohannan Panicker; Armaković Stevan ; Armaković Sanja ; Narayana B.; Sarojini B.K.; Van Alsenoy C. |
| 2017 | Investigation of spectroscopic, reactive, transport and docking properties of 1-(3,4-dichlorophenyl)-3-[3-(trifluoromethyl)phenyl]thiourea (anf-6): combined experimental and computational study | Aswathy Vidya; Sheena Mary; Jojo P.J.; Cyohannan Yohannan Panicker; Bielenica Anna; Armaković Stevan ; Armaković Sanja ; Brzozka Paulina; Krukowski Sylwester; Van Alsenoy C. |
| 15-Apr-2017 | Investigation of spectroscopic, reactive, transport and docking properties of 1-(3,4-dichlorophenyl)-3-[3-(trifluoromethyl)phenyl]thiourea (ANF-6): Combined experimental and computational study | Aswathy V.; Mary Y.; Jojo P.; Panicker C.; Bielenica A.; Armaković, Stevan; Armaković, Stevan; Brzózka P.; Krukowski S.; Van Alsenoy C. |