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Kenneth Jordan

Kenneth Jordan
Professor, Department of Chemistry, and Director of the Center for Molecular and Materials Simulations

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

Department of Chemistry
Chevron Science Center
219 Parkman Avenue
Pittsburgh, PA 15260
Office: 330 EBERL
Telephone: 412-624-8690
Fax: 412-624-8301
E-Mail: jordan@pitt.edu
Website

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 Molecular and Materials Simulations and at the Pittsburgh Supercomputing Center.

Magic Number H+(H2O)21 Cluster
Investigated by Ken Jordan's 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.

Awards

Fellow of the Alfred P. Sloan Foundation, 1977-79; Camille and Henry Dreyfus Teacher Scholarship, 1977-82; John Simon Guggenheim Memorial Fellow, 1981-82; Fellow of the American Physical Society, 1993; Chancellor's Distinguished Research Award, University of Pittsburgh, 1995; Pittsburgh ACS Award, 2000; Fellow of AAAS, 2006; David Craig Lecturer, Australian National University, 2007

Selected Publications

"Ultrafast Interfacial Proton-Coupled Electron Transfer," B. Li, J. Zhao, K. Onda, K. D. Jordan, J. Yang, H. Petek, Science, 2006, 311, 1436-1440

"Electron Binding Motifs of (H2O)-n Clusters," T. Sommerfeld and K. D. Jordan, J. Am. Chem. Soc., 2006, 128, 5828-5833

"The Chemisorption of Dibenzo[a,j]coronene on Si(001)-2 X 1," T. Suzuki, D. C. Sorescu, K. D. Jordan, J. T. Yates, J. Chem. Phys., 2006, 124, 224708, 1-8

"Direct Measurement of the Energy Thresholds to Conformational Isomerization in Tryptamine: Theory and Experiment," J. R. Clarkson, B. C. Dian, L. Moriggi, A. DeFusco, V. McCarthy, K. D. Jordan, and T. S. Zwier, J. Chem. Phys, 2005, 122, 21431, 1-15

"Laser-Driven Shuttling of a Water Molecule Between H-Bonding Sites on a Solute," J. R. Clarkson, E. Baquero, V. A. Shubert, T. S. Zwier, E. M. Myshakin, and K. D. Jordan, Science, 2005, 307, 1443-1446

"The Shared Nature of the Hydrated Proton from the Cluster Perspective," J. Headrick, E. G. Diken, R. S. Walters, N. I. Hammer, R. A. Christie, and K. D. Jordan, Science, 2005, 308, 1765-1769

"Wet Electrons at the H2O/TiO2(110) Surface," K. Onda, B. Li, J. Zhao, K. D. Jordan, J. Yang, and H. Petek, Science, 2005, 308, 1154-1158

"Infrared Signature of Structural Motifs Associated with the H+(H2O)n, n=6-29 Clusters," J.-W. Shin, N. I. Hammer, E. g. Diken, M. A. Johnson, R. S. Walters, T. D. Jaeger, M. A. Duncan, R. A. Christie, and K. D. Jordan, Science, 2004, 304, 1137-1140

"A Fresh Look at Electron Dynamics," K. D. Jordan, Science, 2004, 306, 618-619

"Large Anharmonic Effects in the Infrared Spectra of the Symmetrical CH3NO2-(H2O) and CH3CO2-(H2O) Complexes," E. M. Myshakin, K. D. Jordan, E. L. Sibert, III, and M. A. Johnson, J. Chem. Phys., 2003, 119, 10138