London Training For Excellence Computational Chemistry Tools London Training For Excellence
Price: GBP 4,656
Instructor led live virtual classroom online. Classes may be individual or in group.

    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

    Updated on 05 August, 2024

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