Tags: Mulliken Lecture

The design of improved nanoporous materials, such as MOFs for water harvesting and carbon capture and zeolites for hydrocarbon synthesis and conversion, requires the reliable prediction of rate and equilibrium constants, i.e. free energies, for adsorption/desorption and elementary reaction steps with no other input than the atomic positions. To be relevant, predictions have to be made with an accuracy that is comparable to experiment.  For…

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…

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…

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-…

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…

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…