CHEM5641 Computational Chemistry

Fall 2021, 2022, 2023

Course Description

Introduces basic concepts, methods, techniques, and recent advances in computational chemistry and their relevance to experimental characterizations such as spectroscopy. Topics include electronic structure theory (wave function theory and density functional theory), principles of molecular dynamics simulations, multiscale modeling, machine learning and quantum computing relevant to computational chemistry. Builds a theoretical foundation for students to properly choose computational methods to solve common research problems in chemistry, biochemistry, and materials science. Also serves as an introduction to the field of research in computational chemistry. Suitable for advanced undergraduate students and graduate students who plan to conduct research in the field of computational chemistry or plan to utilize computational techniques to complement experimental research in the molecular sciences.

CHEM3403 Quantum Chemistry and Spectroscopy

Spring 2022, 2023, 2024

Course Description

Studies the theory of quantum chemistry with applications to spectroscopy. Presents some simple quantum mechanical (QM) models, including the particle in a box, rigid rotor, and harmonic oscillator, followed by treatments of electrons in atoms and molecules. Microwave, infrared, Raman, NMR, ESR, atomic absorption, atomic emission, and UV-Vis spectroscopy are discussed in detail.