Computational Chemistry Course
This intensive Computational Chemistry Course shows you how to design robust QM and MD studies, from smart literature searches to validated, reproducible results. Learn to choose levels of theory, solvation models, force fields, and water models, locate and confirm stationary points, plan MD and enhanced sampling, analyse energy profiles and PMFs, and extract clear mechanistic insight you can trust and publish with confidence.

4 to 360 hours flexible workload
valid certificate in your country
What will I learn?
This intensive Computational Chemistry Course shows you how to design robust QM and MD studies, from smart literature searches to validated, reproducible results. Learn to choose levels of theory, solvation models, force fields, and water models, locate and confirm stationary points, plan MD and enhanced sampling, analyse energy profiles and PMFs, and extract clear mechanistic insight you can trust and publish with confidence.
Elevify advantages
Develop skills
- Literature mining for QM/MD: find, filter, and critique key computational papers.
- QM setup mastery: pick levels of theory, solvation, and validate stationary points.
- MD workflow design: build solvent boxes, choose force fields, run stable trajectories.
- Enhanced sampling for reactions: define CVs, run umbrella sampling, extract PMFs.
- Mechanistic SN2 insight: link QM and MD data to barriers, pathways, and solvent effects.
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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