Showing results 1 to 20 of 32
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| Issue Date | Title | Author(s) |
| 15-Jan-2018 | Adsorption properties of graphene towards the ephedrine – A frequently used molecule in sport | Armaković, Stevan ; Tomić B.; Pillai R.; Panicker C. |
| 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. |
| 5-Jan-2018 | A complete computational and spectroscopic study of 2-bromo-1, 4-dichlorobenzene – A frequently used benzene derivative | Vennila P.; Govindaraju M.; Venkatesh G.; Kamal C.; Mary Y.; Panicker C.; Kaya S.; Armaković, Stevan ; Armaković, Sanja |
| 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. |
| 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. |
| 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. |
| 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. |
| 5-Aug-2017 | Modification of benzoxazole derivative by bromine-spectroscopic, antibacterial and reactivity study using experimental and theoretical procedures | Aswathy V.; Alper-Hayta S.; Yalcin G.; Mary Y.; Panicker C.; Jojo P.; Kaynak-Onurdag F.; Armaković, Stevan; Armaković, Stevan; Yildiz I.; Van Alsenoy C. |
| 5-Jan-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 F.; Mary Y.; Beegum S.; Panicker C.; Al-Shehri M.; El-Emam A.; Armaković, Stevan; Armaković, Stevan; Van Alsenoy C. |
| 5-Nov-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.; Mary Y.; Armaković, Stevan; Armaković, Stevan; Kaya S.; Panicker C. |
| 5-May-2017 | New quinolone derivative: Spectroscopic characterization and reactivity study by DFT and MD approaches | Ranjith P.; Mary Y.; Panicker C.; Anto P.; Armaković, Stevan; Armaković, Stevan; Musiol R.; Jampilek J.; Van Alsenoy C. |
| 15-Apr-2017 | Newly synthesized dihydroquinazoline derivative from the aspect of combined spectroscopic and computational study | El-Azab A.; Mary Y.; Mary Y.; Panicker C.; Abdel-Aziz A.; El-Sherbeny M.; Armaković, Stevan; Armaković, Stevan; Van Alsenoy C. |
| 1-Jan-2017 | Quinoline derivatives as possible lead compounds for anti-malarial drugs: Spectroscopic, DFT and MD study | Sureshkumar B.; Mary Y.; Panicker C.; Suma S.; Armaković, Stevan; Armaković, Stevan; Van Alsenoy C.; Narayana B. |
| 15-Jan-2017 | Reactive, spectroscopic and antimicrobial assessments of 5-[(4-methylphenyl) acetamido]-2-(4-tert-butylphenyl)benzoxazole: Combined experimental and computational study | Mary Y.; Alzoman N.; Menon V.; Al-Abdullah E.; El-Emam A.; Panicker C.; Temiz-Arpaci O.; Armaković, Stevan; Armaković, Stevan; Van Alsenoy C. |
| 15-Mar-2018 | Spectroscopic analysis of 8-hydroxyquinoline derivatives and investigation of its reactive properties by DFT and molecular dynamics simulations | Sureshkumar B.; Mary Y.; Resmi K.; Panicker C.; Armaković, Stevan; Armaković, Stevan; Van Alsenoy C.; Narayana B.; Suma S. |
| 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-Apr-2017 | Spectroscopic and reactive properties of a newly synthesized quinazoline derivative: Combined experimental, DFT, molecular dynamics and docking study | El-Azab A.; Mary Y.; Mary Y.; Panicker C.; Abdel-Aziz A.; Mohamed M.; Armaković, Stevan; Armaković, Stevan; Van Alsenoy C. |
| 5-Feb-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 J.; Jalaja K.; Mary Y.; Panicker C.; Armaković, Stevan; Armaković, Stevan; Srivastava S.; Van Alsenoy C. |
| 15-Jan-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.; Mary Y.; Panicker C.; Armaković, Stevan; Armaković, Stevan; Sagar B.; Girisha M.; Yathirajan H.; Van Alsenoy C. |
| 15-Jan-2019 | Spectroscopic, antimicrobial and computational study of novel benzoxazole derivative | Beegum S.; Mary Y S.; Panicker C.; Armaković, Stevan; Armaković, Stevan; Arisoy M.; Temiz-Arpaci O.; Van Alsenoy C. |