 | Up a level |
S.Al-Otaibi, Jamelah and Mary, Y. Sheena and Mary, Y. Shyma and Acharjee, Nivedita and Deepthi, S. and Yathirajan, H. S. (2023) An investigation on spectroscopic, wavefunction dependent reactivity, docking and anti-Covid-19 ability of flupentixol dihydrochloride: DFT and MD simulations at different temperatures. Journal of Molecular Liquids, 392. p. 123177. ISSN 1873-3166
S.Al-Otaibi, Jamelah and Mary, Y. Sheena and Mary, Y. Shyma and Armaković, Sanja J. and Armaković, Stevan and Van Alsenoy, Christian and Yathirajan, H. S. (2022) Insights into the reactivity properties, docking, DFT and MD simulations of orphenadrinium dihydrogen citrate in different solvents. Journal of Molecular Liquids, 367. p. 120583. ISSN 0167-7322
Mary, Y. Shyma and Jojo, P. J. and Alsenoy, Christian Van and Kaur, Manpreet and Siddegowda, M. S. and Yathirajan, H. S. and Nogueira, Helena I. S. and Cruz, Sandra M. A. (2014) Vibrational spectroscopic (FT-IR, FT-Raman, SERS) and quantum chemical calculations of 3-(10,10-dimethyl-anthracen-9-ylidene)-N,N,N-trimethylpropanaminiium chloride (Melitracenium chloride). Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 120. 370 - 380. ISSN 1386-1425
