Tags: Mulliken Lecture


A Hitchhiker’s Guide to High-Accuracy Computational Quantum Chemistry for Hydrogen Bonding, Halogen Bonding and other Non-Covalent Interactions

The subjects of solvation, molecular recognition and supramolecular self-assembly provide some of the motivation and impetus for the work that is the focus of the talk. Convergent approaches to quantum mechanical (QM) ab initio electronic structure calculations have provided tremendous insight into the structures, energetics and spectroscopic signatures of molecular clusters held together by relatively weak, non-covalent interactions (London…


The 38th Robert S. Mulliken Lecture: Molecular Electronic Structure at the Nexus of Classical and Quantum Computing

While significant progress has been made in classical quantum chemistry methods since Robert Mulliken's time, modeling molecular processes involving highly entangled electronic states remains a grand computational challenge. Quantum computers offer a promising solution, with their ability to efficiently represent and manipulate exponentially complex entangled quantum states using a linear number of qubits. In this talk, I will discuss several…


Computational Spectroscopy with Efficient Quantum Chemistry Methods

The lecture deals with the calculation of various spectroscopic properties of molecules. Electron impact mass spectrometry, the automated simulation of infrared spectra for unknown compound identification, 1H-NMR spectra, as well as optical spectra and electronically excited states are considered. The examples shown either deal with large systems (e.g. full QM protein treatments) or involve huge structural ensembles of medium-sized drug-…


Performing Chemical Experiments on the Computer – Past, Present and Future

The Computational and Theoretical Chemistry Group (CATCO) at Southern Methodist University (SMU) is devoted to the development and coding of quantum chemical methods and their application to pending chemical problems. A potpourri of research topics will be presented including: i) The elucidation of chemical bonding and weak chemical interactions with the Local Vibrational Mode Theory ranging from catalyst and materials design to structural…


One-particle many-body Green’s function theory: Algebraic recursive definitions, linked-diagram theorem, irreducible-diagram theorem, and general-order algorithms


Cryogenic spectroscopy of biomolecular ions: From homo-chiral selection to carbohydrate analysis

While mass spectrometry (MS) has been a workhorse tool for the detection and identification of biological molecules, it is limited in its ability to determine 3-dimensional structure.  When MS is combined with ion mobility spectrometry (IMS), which determines the orientationally averaged cross section of ions as they are dragged through a static gas, one gains valuable information on the molecular shape, albeit not the precise 3-D structure…


A Walk Across the Periodic Table: Strategies for Energetic and Spectroscopic Prediction


Two-electron Reduced Density Matrix Theory: From Catalysts to Superconductors

Subscribe to Mulliken Lecture

Support Us

We appreciate your financial support. Your gift is important to us and helps support critical opportunities for students and faculty alike, including lectures, travel support, and any number of educational events that augment the classroom experience. Click here to learn more about giving.

Every dollar given has a direct impact upon our students and faculty.

Got More Questions?

Undergraduate inquiries: chemreg@uga.edu 

Registration and credit transfers: chemreg@uga.edu

AP Credit, Section Changes, Overrides, Prerequisites: chemreg@uga.edu

Graduate inquiries: chemgrad@uga.edu

Contact Us!

Assistant to the Department Head: Donna Spotts, 706-542-1919 

Main office phone: 706-542-1919 

Main Email: chem-web@franklin.uga.edu

Head of Chemistry: Prof. Jason Locklin