Download Computational Chemistry Tools

Computational Chemistry Tools
Introduction :
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.
Objectives :
By the end of the course, participants should have:
A broad knowledge of theoretical chemistry approaches
Identified all potential uses of computational tools
Understood all advantages of computational chemistry tools, including the huge time gain due to
minimization of laboratory work and experimentation
Been presented with some of the most efficient computational tools available
Examined ways to calculate physical and chemical properties of substances
Gained insight in model building and physical / chemical processes simulation
Contents :
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
Who Should attend?
Chemists, Chemical Engineers, Physicists, Biologists
Laboratory personnel/ researchers
Research groups
Course
Venue
Date