Computational Chemistry Course
This Computational Chemistry Mastery Course equips you with skills to model SN2 reactions using QM and MD methods. Master study design from literature mining to reproducible results, validate energy barriers, analyse solvent influences, and derive publishable mechanistic understanding for advancing chemical research in practical applications.

flexible workload of 4 to 360h
valid certificate in your country
What will I learn?
Gain expertise in designing reliable quantum mechanics (QM) and molecular dynamics (MD) simulations, covering literature review, theory selection, solvation models, force fields, stationary point validation, MD planning, enhanced sampling techniques, energy profile analysis, potential of mean force (PMF) extraction, and deriving trustworthy mechanistic insights for publication-ready results.
Elevify advantages
Develop skills
- Master literature search for QM and MD studies: identify, evaluate, and apply relevant computational research.
- Excel in QM simulation setup: select appropriate theory levels, solvation approaches, and verify stationary points accurately.
- Design effective MD workflows: construct solvent systems, select force fields, and generate reliable trajectories.
- Implement enhanced sampling methods: define collective variables, perform umbrella sampling, and compute PMFs.
- Integrate QM and MD for SN2 mechanisms: correlate data to reveal barriers, pathways, and solvent impacts.
Suggested summary
Before starting, you can change the chapters and the workload. Choose which chapter to start with. Add or remove chapters. Increase or decrease the course workload.What our students say
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