Quantum chemistry

About
Privacy
Disclaimer

Graph Chatbot

Related lectures (32)

Page 3 of 4

Linux Basics: Command Line and Psi4

Covers Linux basics and Psi4 usage for electronic structure calculations.

Quantum Chemistry: Wave Functions and Operators

Covers the fundamentals of quantum chemistry, focusing on wave functions, operators, and observable properties.

Quantum Chemical Electronic Structure Methods

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

Quantum Chemistry: Fundamentals and Applications

Covers the fundamentals of quantum chemistry, including Coulomb and exchange integrals, atomic and molecular orbitals.

Computational Quantum Chemistry: Basics and Methods

Covers the basics of computational quantum chemistry, including the Schrödinger equation and quantum chemical methods.

Molecular Dynamics Simulations

Explores potential energy surfaces in molecular dynamics simulations and the use of mixed quantum mechanical/molecular mechanical methods.

Density Functional Theory: Foundations and Applications

Explores Density Functional Theory, its foundations, practical applications, functionals, and challenges in kinetic energy expression.

Magnetic Interactions in Co₂TeO₆ Insulating System

Explores theoretical calculations of magnetic interactions in an insulating system with two inequivalent Co sites using quantum chemistry methods.

Quantum Chemistry Applications

Explores quantum chemistry applications, emphasizing the role of electron density in predicting chemical properties and addressing challenges in catalyst design, solar energy conversion, and drug synthesis.

Density Functional Theory: Troubleshooting, Pitfalls

Delves into troubleshooting errors and pitfalls in electronic structure methods, emphasizing the importance of integration grids and functional choices.