SDL Guide

These are just my own personal ramblings and notes based on watching Chris Cramer’s youtube playlist, Computational Chemistry, Niel G. Dickson’s playlist You can solve the Schrödinger equation, Chemistry (Chang)’s kinetics chapter, Katya Pas’ CHM3911 Lectures (2017) and of course, notes from the Virtual Winter School on Computational Chemistry

Neil Dickson

• All Videos

Chris Cramer

Computational Chemistry

Note

When I started watching these videos, it was a year and a half ago and I was writing full notes for each lecture. Fast forward to early 2021 and I don’t feel like I need to understand every little detail of every lecture as deeply anymore, and I feel that I’ve built up a decent library of fundamental knowledge. While I’m still watching and enjoying these lectures, I’m probably going to write down only the bits that I feel like I need to have on file

2. The PES

• Preamble: Part 1
• Preamble: Part 2
• Basic Force Field: Part 1
• Basic Force Field: Part 2
• Basic Force Field: Part 3
• MM Force Fields: Part 1
• MM Force Fields: Part 2
• MM Force Fields: Part 3
• MM Force Fields: Part 3
• The Takeaway

3. MO theory

• LCAO Wave Functions
• Effective Hamiltonians
• Semiempirical Methods

4. Ab Initio

• Elelctron Correlation and CI
• Molecular Properties

6. Solvation

• Chemical Phenomena
• Explicit Solvation
• Free Energy Perturbation
• Continuum Solvent Electrostatics
• Continuum Solvent Non-Electrostatics
• Phase-Phase Partitioning
• Hybrid Models

Statistical Molecular Thermodynamics Part 1 and Part 2

As much as this unit is very fundamental, I feel as though it will probably be a good idea to revise thermochemistry, and probably learn/consolidate a whole stack of stuff that Swinburne has neglected.

Progress

• Module 1 - Energy Levels
• Module 2 - Gases
• Module 3 - Atomic Partition Functions
• Module 4 - Molecular Partition Functions
• Module 5 - Internal Energy and Enthalpy
• Module 6/7 - Entropy
• Module 8 - Free Energy
• Module 11
• Module 12
• Module 13

Katya Pas - CHM3911

• Principles of Quantum Chemistry
• PES and BO Approximation
• Solutions of Schrödinger’s Equation
• Electron Correlation
• Density functional Theory

Kinetics - Chang

• Equations
• 13.1 Chemical Kinetics
• 13.2 The Rate Law
• 13.3 The Relationship Between Reactant Concentration and Time