Kenneth Jordan

Theoretical and Computational Chemistry; Reactions on surfaces, properties of molecular hydrgen-bonded, Monte Carlo and molecular dynamics simulations; Electron-molecule interactions

Professor Jordan's group is engaged in theoretical and experimental studies of the properties of molecules and clusters, of reaction at surfaces, of electron and proton localization and transfer in polyatomic molecules and waterclusters, and of the properties of biomolecules.

Ab initio quantum mechanical techniques are being employed to study a variety of problems, including: the properties of molecular clusters, hydrogen-bonding interactions, long-range intramolecular interactions, chemical reactions on surfaces, and the properties of the excited and ionic states of molecules. Monte Carlo and molecular dynamics simulation methods are being developed for characterizing systems too large to be treated by fully ab initio quantum chemical methods. In tackling these problems, we make extensive use of the computers in the University's Center for Simulation and Modeling and at the Pittsburgh Supercomputing Center.

Magic Number H⁺(H₂O)₂₁ Cluster Investigated by the Jordan group

Our theoretical work on clusters is focused on water clusters, both isolated and in confining environments. The issues being examined include whether the clusters undergo sharp "solid-to-liquid" melting transitions, the nature of the hydrated proton, and the mechanism of trapping of electrons by the clusters. The accompanying figure depicts the structure of the magic number H⁺(H₂O)_n cluster. New theoretical methods are being developed to treat these systems.

Electronic structure methods are being used to study chemical reactions on semiconductor and metal oxide surfaces and with map out the potential energy surfaces of small biomolecules. Our theoretical work is being carried out in close collaboration with experimental groups at Pitt, Yale University, the University of Georgia, and Purdue University.