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Al-Otaibi, Jamelah S. and Mary, Y. Sheena and Mondal, Asmita and Acharjee, Nivedita and Roxy, M.S. and Yathirajan, H. S. and Gamberini, Maria Cristina (2024) Understanding Trimipraminium Maleate (TPM) through Spectroscopic, Hirshfeld surface and reactivity analysis: Experimental, DFT and MD studies in different solvents at different temperatures. Journal of the Indian Chemical Society, 101 (10). p. 101235. ISSN 2667-2847
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
Vidya, V. Menon and Fazal, E. and Mary, Y. Sheena and Panicker, C. Yohannan and Armaković, Stevan and Armaković, Sanja J. and Nagarajan, S. and Alsenoy, C. Van (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. Journal of Molecular Structure, 1127. 124 - 137. ISSN 0022-2860
Jalaja, K. and Mary, Y. Sheena and Panicker, C. Yohannan and Armaković, Stevan and Armaković, Sanja J. and Sagar, B. K. and Girisha, M. and Yathirajan, H. S. and Alsenoy, C. Van (2017) Spectroscopic characterization of 4-2-(5-Ethylpyridin-2-yl)ethoxybenzaldehyde oxime and investigation of its reactive properties by DFT calculations and molecular dynamics simulations. Journal of Molecular Structure, 1128. 245 - 256. ISSN 0022-2860
Jalaja, K. and Mary, Y. Sheena and Panicker, C. Yohannan and Armaković, Stevan and Armaković, Sanja J. and Sagar, B. K. and Girisha, M. and Yathirajan, H. S. and Alsenoy, C. Van (2017) Spectroscopic characterization of 4-2-(5-Ethylpyridin-2-yl)ethoxybenzaldehyde oxime and investigation of its reactive properties by DFT calculations and molecular dynamics simulations. Journal of Molecular Structure, 1128. 245 - 256. ISSN 0022-2860
Mary, Y. Sheena and Panicker, C. Yohannan and Kavitha, C. N. and Yathirajan, H. S. and Siddegowda, M. S. and Cruz, Sandra M. A. and Nogueira, Helena I. S. and Al-Saadi, Abdulaziz A. and Alsenoy, Christian Van and War, Javeed Ahmad (2015) Spectroscopic investigation (FT-IR, FT-Raman and SERS), vibrational assignments, HOMO–LUMO analysis and molecular docking study of Opipramol. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 137. 547 - 559. ISSN 1873-3557
Mary, Y. Sheena and Panicker, C. Yohannan and Yamuna, T. S. and Siddegowda, M. S. and Yathirajan, H. S. and Al-Saadi, Abdulaziz A. and Alsenoy, Christian Van (2014) Theoretical investigations on the molecular structure, vibrational spectral, HOMO–LUMO and NBO analysis of 9-3-(Dimethylamino)propyl-2-trifluoro-methyl-9H-thioxanthen-9-ol. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 132. 491 - 501. ISSN 1386-1425
Kaur, Manpreet and Mary, Y. Sheena and Varghese, Hema Tresa and Panicker, C. Yohannan and Yathirajan, H. S. and Siddegowda, M. S. and Alsenoy, Christian Van (2012) Vibrational spectroscopic, molecular structure, first hyperpolarizability and NBO studies of 4′-methylbiphenyl-2-carbonitrile. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 98. 91 - 99. ISSN 1873-3557
