Chemical Physics Letters 2022
Theoretical and experimental investigation of a pyrazole derivative- solvation effects, reactivity analysis and MD simulations
Jamelah S. Al-Otaibi, Y.Sheena Mary, Y.Shyma Mary, Sreejit Soman, Nivedita Acharjee, B.Narayana
This study combines experimental work and theoretical calculations on a pyrazole derivative, a compound built around a five-membered ring containing two nitrogen atoms. The analysis covers solvation effects, reactivity, and molecular dynamics simulations, which track how the molecule moves over time.
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Cite this paper
Jamelah S. Al-Otaibi, Y.Sheena Mary, Y.Shyma Mary, Sreejit Soman, Nivedita Acharjee, B.Narayana (2022) Theoretical and experimental investigation of a pyrazole derivative- solvation effects, reactivity analysis and MD simulations. Chemical Physics Letters. https://doi.org/10.1016/j.cplett.2022.139469
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