Hands-on Seminar | computational chemistry with Matlantis: From Basics to Practical Applications

This seminar allows you to easily experience simulations that previously took several days or more to produce results, through the Matlantis cloud environment.

The goal is to bring the perspective of computational chemistry back to the field of materials development by having participants actually reproduce research papers after the tutorial.

Overview

Skills required for the course

• Knowledge equivalent to a university degree in either physics, chemistry, or materials science.
• Python execution experience

What you will learn in this seminar

• The concept of computational chemistry
• Fundamentals and methods of structural optimization
• You will acquire the fundamentals and implementation methods of molecular dynamics (MD) analysis and be able to perform MD analysis.

[Examples using the MD method]
Thermal decomposition simulation of epoxy molecules
Li diffusion in sulfide solid electrolytes

• You will learn the fundamentals and methods of NEB calculations and be able to calculate activation energies.

[Examples using NEB calculations]
Analysis of CO2 adsorption dynamics of MOFs using NEB method
Reaction analysis of TMA in a system simulating a silicon oxide film surface
Activation energy of the CO dissociation reaction in cobalt catalysts

program

• Matlantis Operation Instructions
• Molecular Dynamics Tutorial
• Tutorial on reaction pathway analysis (NEB method)
• Practical Exercise - Paper Reproduction
• Introduction to Matlantis's Advanced Features

Apply here  ※Conducted in Japanese