Quantum Chemistry Fundamentals

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Quantum Chemical Electronic Structure Methods

Explores quantum chemical electronic structure methods, including basis sets and the Hartree-Fock method.

Basis set superposition error

Explores Basis Set Superposition Error in quantum chemistry calculations and the Counter-Poise correction to estimate it.

Hartree-Fock Method: Basis Sets and Quantum Chemistry

Explores the Hartree-Fock method, basis sets, Slater determinants, and quantum chemistry concepts like spin contamination and Hund's rule.

Electronic Structure Methods

Covers basis set errors, Hartree-Fock methods, electron correlation, configuration interaction, and composite approaches in computational chemistry.

Computational Chemistry: Basics and Applications

Series covers diverse computational chemistry approaches and their applications in organic chemistry.

Q&A Session: Written Exam Details and Electronic Structure Methods

Covers written exam details and electronic structure methods for computational chemistry.

Density Functional Theory: Summary

Summarizes Generalized Gradient Approximations, Meta-GGAs, Hybrid functionals, First-Principles Molecular Dynamics, QM/MM simulations, and important features of Quantum Chemistry calculations.

Understanding Electron Density

Explores electron density in chemistry, from atomic models to machine learning applications and implications for molecular properties and drug design.

Quantum Chemistry Fundamentals

Covers the basics of quantum chemistry and the Hartree-Fock method.

First-Principles Molecular Dynamics: Uncertainty Quantification

Explores first-principles molecular dynamics in studying complex heterostructures and strategies to reduce computational cost.