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Computational Chemistry Tools

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  • Overview ImageOverview
  • Outline ImageCourse Outline
  • Scheduled ImageScheduled Dates

Overview ImageCourse 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
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Overview ImageCourse 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
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Overview ImageSchedule & 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 icon

Date: 10 - 14 Nov 2025

Duration: 5 Days

Venue: London

Price: $5,900

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Computational Chemistry Tools

Computational Chemistry Tools

Date: 10 - 14 Nov 2025
Duration: 5 Days
Venue: London
Price: $ 5,900
youtube Register & Checkout
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Questions? Speak to our friendly training advisor

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John Bayson

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Call   +44 2071836657

Employees of professional or formally regulated bodies are generally expected to have CPD accredited training. This type of accreditation ensures that the training is knowledgeable, informed and constantly updated. It ensures our standards as a company are kept high and consistent.

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    All our courses are accredited by the CPD Standards Agency

Frequently Asked Questions

How can training courses be used as a company benefit?

Training is hugely beneficial to both yourself and your company. It enables you to employ new technologies, increases your productivity and enables you to be more autonomous. Have a look here at our infographic on the importance of training and development!

How often do you update your course content to ensure relevancy?

Our course content is constantly reviewed and updated to ensure we stay up to date with all the latest trends. After every course is completed we review the feedback and improve the material where necessary.

Do you keep your classroom environment and instructional methodologies current with today’s real-world workplace?

Yes, we focus our training on ‘real-world’ scenarios and our trainers are all highly experienced and skilled in their relevant fields.

Are your courses eligible for professional certification?

Yes, we offer certification with all our courses, every course is entitled to CPD (Continuous Professional Development) hours which you can put towards your professional portfolio.

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Computational Chemistry Tools

  • United KingdomLondon
  • calendar10 - 14 Nov 2025
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Computational Chemistry Tools

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  • United KingdomLondon
  • 10 - 14 Nov 2025
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