| Publications | Product(s) Referenced | Publication Year | |
|---|---|---|---|
| "Synthesis, characterization and computational study of the newly synthesized sulfonamide molecule" Potla, K.; Suneetha, V.; Armaković, S.; Armaković, S.; Suchetan, P.A.; Giri, L.; Sreenivasa, R., J. Molec. Struct., 2017, 1153, 212-229 | Desmond, MS Jaguar | 2017 | |
| "Combined spectroscopic, DFT, TD-DFT and MD study of newly synthesized thiourea derivative" Menon, V.; Sheena, Y.; Shyma, M.; Panicker, C.Y.; Bielenica, A.; Armaković, S.; Armaković, S.; Alsenoy, C., J. Molec. Struct., 2017, 1155, 184-195 | Desmond, MS Jaguar | 2017 | |
| "Synthesis, spectroscopic analyses (FT-IR and NMR), vibrational study, chemical reactivity and molecular docking study and anti-tubercular activity of condensed oxadiazole and pyrazine derivatives" El-Azab, A.; Mary, Y.; Abdel-Aziz, A.; Miniyar, P.; Armaković, S.; Armaković, S., J. Molec. Struct., 2017, 1155, 184-195 | Desmond, MS Jaguar | 2017 | |
| "A complete computational and spectroscopic study of 2-bromo-1, 4-dichlorobenzene - A frequently used benzene derivative" Venkatesh, V.; Govindaraju, M.; Venkatesh, G.; Kamal, C.; Mary, Y.; Panicker, C.; Kaya, S.; Armaković, S.; Armaković, S., J. Molec. Struct., 2017, 1151, 245-55 | MS Jaguar | 2017 | |
| "Synthesis and characterization of phosphorescent isomeric iridium complexes with a rigid cyclometalating ligand" Wei, W.; Lima, S.A.M.; Djurovich, P.; Bossi, A.; Whited, M.; Thompson, M., Polyhedron, 2017, 140, 138-145 | MS Jaguar | 2017 | |
| ö | "Automated Transition State Search and Its Application to Diverse Types of Organic Reactions" Jacobson, L., Bochevarov, A., Watson, M., Hughes, T., Rinado, D., Ehrlich, S., Steinbrecher, T., Vaitheeswaran, S., Philipp, D., Halls, M., Friesner, R., J. Chem. Theory Comput., 2017, 13 (11), 5780–5797 | Jaguar, MS Jaguar | 2017 |
| "Exploring the enantiorecognition mechanism of Cinchona alkaloid-based zwitterionic chiral stationary phases and the basic trans-paroxetine enantiomers" Sardella, R.; Macchiarulo, A.; Urbinati, F.; Ianni, F.; Carotti, A.; Kohout, M.; Lindner, W.; Péter, A.; Ilisz, I., J. Sep. Sci., 2017, 41(6), 1199-1207 | Desmond | 2017 | |
| ö | "Estimation of Charge Carrier Mobility in Amorphous Organic Materials Using Percolation Corrected Random-Walk Model" Evansa, D.R.; Kwak, H.S.; Giesen, D.J.; Goldberg, G.; Halls, M.D.; Oh-ee, M., Organic Electronics, 2016, 29, 50-56 | Desmond, MS Jaguar | 2016 |
| ö | "OPLS3: A Force Field Providing Broad Coverage of Drug-like Small Molecules and Proteins" Harder, E.; Damm, W.; Maple, J.; Wu, C.; Reboul, M.; Xiang, J.Y.; Wang, L.; Lupyan, D.; Dahlgren, M.K.; Knight, J.L.; Kaus, J.W.; Cerutti, D.S.; Krilov, G.; Jorgensen, W.L.; Abel, R.; Friesner, R.A., J. Chem. Theory Comput., 2016, 2 (1), 281–296 | FEP+, OPLS3e | 2016 |
| "Towards Understanding the Unbound State of Drug Compounds: Implications for the Intramolecular Reorganization Energy Upon Binding" Foloppe, N.; Chen, I;, Bioorg. Med. Chem., 2016, (16), 30172-9 | Desmond, MacroModel | 2016 |
ö indicates papers (co)authored by Schrödinger scientist(s).