How to Use Computational Chemistry Tools? Course

Overview
Course Outline
Scheduled Dates

Course Overview

This course provides an in-depth introduction to computational chemistry tools designed to equip participants with the knowledge and skills to use state-of-the-art computational chemistry packages. It covers theoretical approaches such as Ab Initio, DFT, Monte Carlo, and Molecular Dynamics and explores their applications in various fields. Whether you are a chemist, chemical engineer, physicist, or biologist, this course will expand your understanding of how computational chemistry can be applied to solve complex problems in your field.

Objective:

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

Course Outline

Day 1: Introduction to Theoretical Chemistry

Overview of theoretical chemistry and its significance
Ab Initio, DFT, Semi-Empirical methods, Monte Carlo simulations, and Molecular Dynamics
Understanding the advantages and applications of computational chemistry tools
Exploring energy surfaces and their role in chemical reactions

Day 2: Programming Theoretical Chemistry

Modelling of 3D chemical structures using computational tools
Introduction to the periodic table and its use in computational chemistry
Auto-build functions and graphical user interfaces (GUI) for structural modelling
Analysing chemical and electronic properties through computational tools

Day 3: Chemical and Structural Characteristics

Exploring structural characteristics of molecules and materials
Understanding electronic properties and how they impact molecular behaviour
Modelling polymers and their properties using computational tools
Creating new substances and materials through computational design

Day 4: Process Simulation and Case Studies

Simulating ideal gases and real fluids in computational models
Studying adsorption, catalysis, and steric hindrances in chemical reactions
Analysing protein folding and polymeric behaviour using computational tools
Exploring diffusion, chemical equilibrium, and solvation in process simulations

Day 5: Published Works and Applications in Computational Chemistry

Reviewing examples of real-world applications of computational chemistry
Case studies published in the field of computational chemistry
Integrating computational tools into ongoing research projects
Discussing future trends and advancements in computational chemistry

Schedule & Fees

3 For 2Offer

Get the most out of group training with our special discount! Register 3 of your participants together on the same course and only pay for 2.

Select Month

All
November

Location

All
London

London

$5,900

Duration: 5 Days

date: 10 - 14 Nov 2025

Chemical Engineering

Computational Chemistry Tools

Duration:5 Days

date:10 - 14 Nov 2025

London

$5,900

Questions? Speak to our
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Maisa Abed

sales@londontfe.com

+44 2071836657

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