Theoretical and experimental investigation of a pyrazole derivative- solvation effects, reactivity analysis and MD simulations
StemSkills Lab > Research > Computational Chemistry & Molecular Simulation > Theoretical and experimental investigation of a pyrazole derivative- solvation effects, reactivity analysis and MD simulations
Theoretical and experimental investigation of a pyrazole derivative- solvation effects, reactivity analysis and MD simulations
- July 20, 2026
- Posted by: Stem Skills Lab
No Comments
Chemical Physics Letters · 2022 · Cited 13 times
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.
Learn these methods hands-on
This is the kind of computational work the StemSkills team publishes. Our live Molecular Modeling & MD Simulations cohort teaches you to do it yourself, mentored by published researchers.
See the bootcamp →