Computational Chemistry Tools

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