Showing results 5 to 24 of 32
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| Issue Date | Title | Author(s) |
| 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. |
| 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. |
| 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. |
| 2017 | Modification of benzoxazole derivative by bromine-spectroscopic, antibacterial and reactivity study using experimental and theoretical procedures | Aswathy Vidya; Alper Hayta Sabiha; Yalcin Gozde; Sheena Mary; Cyohannan Yohannan Panicker; Jojo P.J.; Kaynak Onurdag Fatma; Armaković Stevan ; Armaković Sanja ; Yildiz Ilkay; Van Alsenoy C. |
| 2017 | 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 | Al Omary Fatmah A.M.; Sheena Mary; Beegum Shargina; Cyohannan Yohannan Panicker; Shehri Mona; El Emam Ali; Armaković Stevan ; Armaković Sanja ; Van Alsenoy C. |
| 2017 | New quinolone derivative: Spectroscopic characterization and reactivity study by DFT and MD approaches | Ranjith P.K.; Sheena Mary; Cyohannan Yohannan Panicker; Anto P.L.; Armaković Stevan ; Armaković Sanja ; Musiol Robert; Jampilek Josef; Van Alsenoy C. |
| 2017 | Newly synthesized dihydroquinazoline derivative from the aspect ofcombined spectroscopic and computational study | Azab Adel; Shyma Mary; Sheena Mary; Cyohannan Yohannan Panicker; Abdel-Aziz Alaa; El-Sherbeny Magda; Armaković Stevan ; Armaković Sanja ; Van Alsenoy C. |
| 2017 | Reactive, spectroscopic and antimicrobial assessments of 5-[(4-methylphenyl) acetamido]-2-(4-tert-butylphenyl)benzoxazole: Combined experimental and computational study | Sheena Mary; Alzoman N.; Menon Vidya V; Al Abdullah E.; El Emam Ali; Cyohannan Yohannan Panicker; Temiz Arpaci O.; Armaković Stevan ; Armaković Sanja ; Van Alsenoy C. |
| 2018 | Spectroscopic analysis and molecular docking of imidazole derivatives and investigation of its reactive properties by dft and molecular dynamics simulations | Thomas Renjith; Hossain Mossaraf; Sheena Mary; Resmi K.S.; Armaković Stevan ; Armaković Sanja ; Kumar Ashis Nanda; Ranjan Vivek Kumar; Vijayakumar G.; Van Alsenoy C. |
| 2018 | Spectroscopic analysis of 8-hydroxyquinoline derivatives and investigation of its reactive properties by DFT and molecular dynamics simulations | Sureshkumar B.; Sheena Mary; Resmi K.S.; Cyohannan Yohannan Panicker; Armaković Stevan ; Armaković Sanja ; Van Alsenoy C.; Narayana B.; Suma S. |
| 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; Cyohannan Yohannan Panicker; Resmi K.S.; Suma S.; Armaković Stevan ; Armaković Sanja ; Van Alsenoy C. |
| 2017 | Spectroscopic and reactive properties of a newly synthesized quinazoline derivative: combined experimental, DFT, molecular dynamics and docking study | Azab Adel; Shyma Mary; Sheena Mary; Cyohannan Yohannan Panicker; Abdel-Aziz Alaa; Mohamed Menshawy; Armaković Stevan ; Armaković Sanja ; Van Alsenoy C. |
| 2017 | 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 | War Ahmad; Jalaja K; Sheena Mary; Cyohannan Yohannan Panicker; Armaković Stevan ; Armaković Sanja ; Srivastava Santosh; Van Alsenoy C. |
| 2017 | 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 | Jalaja K; Sheena Mary; Cyohannan Yohannan Panicker; Armaković Stevan ; Armaković Sanja ; Sagar B.K; Girisha M; Yathirajan H.S.; Van Alsenoy C. |
| 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; Suma S.; Armaković Stevan ; Armaković Sanja ; Van Alsenoy C.; Narayana B.; Sasidharan Binil |
| 2017 | Spectroscopic, DFT, molecular dynamics and molecular docking study of 1-butyl-2-(4-hydroxyphenyl)-4,5-dimethyl-imidazole 3-oxide | Benzon K.; Sheena Mary; Varghese Hema Tresa; Cyohannan Yohannan Panicker; Armaković Stevan ; Armaković Sanja ; Pradhan Kiran; Kumar Ashis Nanda; Van Alsenoy C. |
| 2017 | Studies on the synthesis, spectroscopic analysis, molecular docking and DFT calculations on 1-hydroxy-2-(4-hydroxyphenyl)-4,5-dimethyl-imidazol 3-oxide | Benzon K.; Sheena Mary; Cyohannan Yohannan Panicker; Armaković Stevan ; Armaković Sanja ; Pradhan Kiran; Kumar Ashis Nanda; Van Alsenoy C. |