Learning

Quantum Chemistry for Molecular Properties

Quantum Mechanics Fundamentals → Computational Chemistry Software and Workflows

This learning path guides students from foundational quantum mechanics and electronic structure theory through the practical application of quantum chemistry to compute molecular properties. It covers essential concepts such as Hartree-Fock and DFT, basis sets, and then focuses on the calculation and interpretation of IR spectra, NMR shielding, UV-Vis spectra via TD-DFT, molecular orbitals, and population analysis. The path emphasizes both theoretical understanding and practical computational skills.