Showing results 77 to 96 of 137
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| Issue Date | Title | Author(s) |
| 2020 | Quinoline derivatives as possible lead compounds for anti-malarial drugs: Spectroscopic, DFT and MD study | Sureshkumar B.; Mary Y. Sheena; Cyohannan Yohannan Panicker; Suma S.; Armaković Stevan ; Armaković Sanja ; Van Alsenoy C.; Narayana B. |
| 2019 | Reactive properties of ephedrine molecule – a frequently used stimulant | Pelemiš Svetlana; Tomić Bogdan; Armaković Sanja ; Armaković Stevan |
| 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 | Remarkable colorimetric sensing behavior of pyrazole-based chemosensor towards Cu(II) ion detection: synthesis, characterization and theoretical investigations | Nayak Nagaraj; Prasad Kollur Shiva; Raveendran Pillai R.; Armaković Stevan ; Armaković Sanja |
| 2017 | Self-assembling, reactivity and molecular dynamics of fullerenol nanoparticles | Vraneš Milan ; Borišev Ivana ; Aleksandar Tot ; Armaković Stevan ; Armaković Sanja ; Jović (Radmanovac) Danica; Gadžurić Slobodan ; Djordjevic Aleksandar |
| 2013 | SPECIFICITIES OF BORON DISUBSTITUTED SUMANENES | Armaković Stevan ; Armaković Sanja ; Setrajcic Jovan; Dzambas Ljubisa |
| 1-Jan-2019 | Spectral characterization, thermochemical studies, periodic SAPT calculations and detailed quantum mechanical profiling various physico-chemical properties of 3,4-dichlorodiuron | Haruna K.; Kumar V.; Armaković, Sanja ; Armaković, Stevan ; Mary Y.; Thomas R.; Popoola S.; Almohammedi A.; Roxy M.; Al-Saadi A. |
| 2019 | Spectral characterization, thermochemical studies, periodic SAPT calculations and detailed quantum mechanical profiling various physico-chemical properties of 3,4-dichlorodiuron | Haruna K.; Kumar Veena S.; Armaković Sanja ; Armaković Stevan ; Mary Y. Sheena; Thomas Renjith; Popoola Saheed A.; Almohammedi A. R.; Roxy M. S.; Al-Saadi Abdulaziz A. |
| 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 |
| 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. |
| 2018 | Spectroscopic profiling (FT-IR, FT-Raman, NMR and UV-Vis), autoxidation mechanism (H-BDE) and molecular docking investigation of 3-(4-chlorophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine by DFT/TD-DFT and molecular dynamics: A potential SSRI drug | Abraham Christina Susan; Muthu S.; Prasana Johanan Christian; Armaković Sanja ; Armaković Stevan ; Rizwana B. Fathima; Ben Ben Geoffrey |
| 2019 | Spectroscopic, antimicrobial and computational study of novel benzoxazole derivative | Beegum Shargina; Mary Y Sheena; Cyohannan Yohannan Panicker; Armaković Stevan ; Armaković Sanja ; Arisoy Mustafa; Temiz-Arpaci Ozlem; Van Alsenoy C. |
| 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. |
| 2016 | Spectroscopic, single crystal XRD structure, DFT and molecular dynamics investigation of 1-(3-chloro-4-fluorophenyl)-3-[3-(trifluoromethyl)phenyl]thiourea | Mary Sheena; Aswathy Vidya; Cyohannan Yohannan Panicker; Bielenica Anna; Brzozka Paulina; Savczenko Oleksandra; Armaković Stevan ; Armaković Sanja ; Van Alsenoy C. |