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Computational Chemistry Course

Computational Chemistry Course
from 4 to 360h flexible workload
valid certificate in your country

What will I learn?

Gain expertise in designing reliable quantum mechanics (QM) and molecular dynamics (MD) studies in computational chemistry. Master selecting theory levels, solvation models, force fields, and water models. Learn to identify stationary points, plan MD simulations and enhanced sampling, analyse energy profiles and potential of mean force (PMFs), and derive trustworthy mechanistic insights suitable for publication.

Elevify advantages

Develop skills

  • Conduct effective literature searches to identify, evaluate, and apply key QM and MD studies.
  • Expertly configure QM calculations by selecting appropriate theory levels, solvation methods, and verifying stationary points.
  • Design complete MD workflows including solvent box setup, force field selection, and stable trajectory generation.
  • Implement enhanced sampling methods like umbrella sampling to compute reaction PMFs using collective variables.
  • Integrate QM and MD results to uncover SN2 reaction mechanisms, barriers, pathways, and solvent influences.

Suggested summary

Before starting, you can change the chapters and workload. Choose which chapter to start with. Add or remove chapters. Increase or decrease the course workload.
Workload: between 4 and 360 hours

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