Computational Chemistry Tools

Classroom based course with study materials, lecturer support and CPD Hours included

London Training For Excellence


£4,560 inc VAT
Study method
Online, self-paced
5 Days
No formal qualification
Additional info
  • Tutor is available to students

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Learning Objectives: This is a novel and unique seminar. Specifically designed to provide a general introduction to computational chemistry tools and present the theoretical approaches (theories) involved. It aims at presenting all capabilities of state of the art computational chemistry packages. Specifically designed for chemists, chemical engineers, physicists and biologists.


Theoretical Chemistry:

  • Introduction to theoretical chemistry
  • Ab Initio, DFT, Semi Empirical, Monte Carlo, Molecular Dynamics
  • Advantages and applications
  • Energy surfaces
  • Force fields
  • Programming Theoretical Chemistry

Modeling of 3D chemical structures

  • Periodic table
  • Auto build
  • Graphical User Interfaces [GUI]
  • 3D models
  • Structural characteristics
  • Chemical Characteristics
  • Electronic properties
  • Polymers
  • New substances creation

Process simulation/ case studies:

  • ideal gases
  • real fluids
  • adsorption
  • catalysis
  • protein folding
  • steric hindrances
  • polymeric behavior
  • diffusion
  • chemical equilibrium
  • solvation

Published works:

  • examples of applications
  • case studies published

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