Computational Chemistry Course
This course provides hands-on training in computational chemistry, focusing on quantum mechanics (QM) and molecular dynamics (MD) simulations to derive reliable mechanistic insights for chemical reactions like SN2, enabling publication-ready results.

from 4 to 360h flexible workload
valid certificate in your country
What will I learn?
This intensive Computational Chemistry Course teaches you how to set up strong QM and MD studies, starting from clever literature searches up to reliable, repeatable results. You will learn to select theory levels, solvation models, force fields, and water models, find and verify stationary points, arrange MD and enhanced sampling, examine energy profiles and PMFs, and draw solid mechanistic understanding you can rely on and publish confidently.
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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