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Course details
Overview
Objective
By the end of the courseparticipants should have:
A broad knowledge of theoretical chemistry approaches
Identified all potential uses of computational tools
Understood all advantages of computational chemistry toolsincluding 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
Who Should Attend
Chemists, Chemical Engineers, Physicists, Biologists
Laboratory personnel/ researchers
Research groups
Course Outlines
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
Job roles this course is suitable for:
Chemists , Chemical Engineers , Physicists , Biologists , Laboratory , personnel , researchersAbout London Training For Excellence
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