Showing results 29 to 48 of 72
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Issue Date | Title | Author(s) |
1-Jan-2018 | Remarkable colorimetric sensing behavior of pyrazole-based chemosensor towards Cu(ii) ion detection: Synthesis, characterization and theoretical investigations | Nayak N.; Prasad K.; Pillai R.; Armaković, Stevan; Armaković, Stevan |
15-Apr-2018 | Spectroscopic analysis and molecular docking of imidazole derivatives and investigation of its reactive properties by DFT and molecular dynamics simulations | Thomas R.; Hossain M.; Mary Y.; Resmi K.; Armaković, Stevan; Armaković, Stevan; Nanda A.; Ranjan V.; Vijayakumar G.; 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-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. |
5-Sep-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.; Mary Y.; Resmi K.; Suma S.; Armaković, Stevan; Armaković, Stevan; Van Alsenoy C.; Narayana B.; Sobhana D. |
1-Dec-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 C.; Muthu S.; Prasana J.; Armaković, Stevan; Armaković, Stevan; Rizwana B. F.; Ben B. |
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. |
15-Apr-2017 | Spectroscopic, DFT, molecular dynamics and molecular docking study of 1-butyl-2-(4-hydroxyphenyl)-4,5-dimethyl-imidazole 3-oxide | Benzon K.; Mary Y.; Varghese H.; Panicker C.; Armaković, Stevan; Armaković, Stevan; Pradhan K.; Nanda A.; Van Alsenoy C. |
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. |
15-Jun-2018 | Structural and spectroscopic characterization, reactivity study and charge transfer analysis of the newly synthetized 2-(6-hydroxy-1-benzofuran-3-yl) acetic acid | Murthy P.; Krishnaswamy G.; Armaković, Stevan; Armaković, Stevan; Suchetan P.; Desai N.; Suneetha V.; SreenivasaRao R.; Bhargavi G.; Aruna Kumar D. |
15-Feb-2019 | Structural, spectroscopic characterization of 2-(5-methyl-1-benzofuran-3-yl) acetic acid in monomer, dimer and identification of specific reactive, drug likeness properties: Experimental and computational study | Hiremath S.; Patil A.; Hiremath C.; Basangouda M.; Khemalapure S.; Patil N.; Radder S.; Armaković, Stevan; Armaković, Stevan |
15-Feb-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 M.; Panicker C.; Armaković, Stevan; Armaković, Stevan; Pradhan K.; Nanda A.; Van Alsenoy C. |
1-Jan-2014 | Sumanene and its adsorption properties towards CO, CO<inf>2</inf>and NH<inf>3</inf> molecules | Armaković, Stevan; Armaković, Stevan; Šetrajčić J.; Jaćimovski S.; Holodkov V. |
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. |
5-Dec-2018 | Synthesis and spectroscopic study of three new oxadiazole derivatives with detailed computational evaluation of their reactivity and pharmaceutical potential | Mary Y.; Miniyar P.; Mary Y.; Resmi K.; Panicker C.; Armaković, Stevan; Armaković, Stevan; Thomas R.; Sureshkumar B. |
5-Apr-2019 | Synthesis and spectroscopic study of two new pyrazole derivatives with detailed computational evaluation of their reactivity and pharmaceutical potential | Thomas R.; Mary Y.; Resmi K.; Narayana B.; Sarojini S.; Armaković, Stevan; Armaković, Stevan; Vijayakumar G.; Alsenoy C.; Mohan B. |