Kenneth Jordan

Theoretical and Computational Chemistry; reactions on surfaces, hydrogen-bonded clusters, Monte Carlo and molecular dynamics simulations, quantum Monte Carlo methods, electronic-molecule interactions

Professor Jordan's group is engaged in theoretical studies of the properties of molecules and clusters, reactions at surfaces of electron and proton localization, and transfer in polyatomic molecules and water clusters. The group is also engaged in applications of quantum Monte Carlo methods to challenging electronic structure problems, and in developing many-body force fields for the simulation of complex s

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 Research Computing and at national supercomputing centers

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 in this area is being carried out in close collaboration with the experimental group of Mark Johnson at Yale University.