Department of Chemistry



Kenneth Jordan

Richard King Mellon Professor and Distinguished Professor of Computational Chemistry, Co-Director, Center for Simulation and Modeling


Chevron Science Center
219 Parkman Avenue

Pittsburgh, PA 15260

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Research Overview

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.


  • Fellow of the American Chemical Society, 2010

  • ACS Physical Chemistry Award in Theoretical Chemistry, 2009

  • Fellow of the Royal Society of Chemistry (FRSC), 2009

  • Henry Eyring Center Lecturer, University of Utah, 2008

  • Coulson Lecturer, University of Georgia, 2006

  • David Craig Lecturer, Australian National University, 2006  

  • Fellow of AAAS, 2006

  • Creativity Extension, National Science Foundation, 2003-2005

  • Pittsburgh ACS Award, 2000

  • Bergmann Lecture, Yale University, 1998

  • Chancellor's Distinguished Research Award, University of Pittsburgh, 1995

  • Fellow of the American Physical Society, 1993

  • John Simon Guggenheim Memorial Fellow, 1981-82

  • Camille and Henry Dreyfus Teacher Scholarship, 1977-82

  • Fellow of the Alfred P. Sloan Foundation, 1977-79


“Theoretical Approaches for Treating Non-Valence Correlation-Bound Anions,” V. K. Voora, A. Kairalapova, T. Sommerfeld, and K. D. Jordan , J. Chem. Phys., Vol. 147, 2017, Pages 214114:1-11
“H4: A Model System for Assessing the Performance of Diffusion Monte Carlo Calculations Using a Singl Slater Determinant Trial Function,” K. Gasperich, M. Deible, and K. D. Jordan , J. Chem. Phys., Vol. 147, 2017, Pages 074106:1-5
“Characterization of the Primary Hydration Shell of the Hydroxide Ion with H2 Tagging Vibrational Spectroscopy of the OH¯(H2O)n=2,3 and OD¯(D2O)n=2,3 Clusters,” O. Gorlova, J. W. DePalma, C. T. Wolke,  A. Brathwaite, T. T. Odbadrakh, K. D. Jordan, A. B. McCoy, and M. A. Johnson , J. Chem. Phys., Vol. 145, 2016, Pages 134304:1-8
“Spectroscopic Snapshots of the Grotthuss Proton Relay Mechanism in Water,” C. T. Wolke, J. A. Fournier, L. C. Dzugan, A. B. McCoy, T. T. Odbadrakh, K. D. Jordan, M. R. Fagiani, H. Knorke, K. R. Asmis, and M. A. Johnson , Science, Vol. 2016, Pages 1131-1135
“Ab Initio Calculation of Electron Impact Vibrational Excitation of CO via the 2П Shape Resonance,” M. F. Falcetta, M. C. Fair, E. M. Tharnish, L. M. Williams, N. Hayes, and K. D. Jordan , J. Chem. Phys., Vol. 114, 2016, Pages 104303:1-8
“Dispersion Dipoles for Coupled Drude Oscillators,” T. Odbadrakh and K. D. Jordan , J. Chem. Phys., Vol. 114, 2016, Pages 034111:1-4
“Electronic Properties and Chemical Reactivity of Ultrathin Picene Films on the Ag(100) Surface,” S. J. Kelly, J. Wang, D. C. Sorescu, K. A. Archer, K. D. Jordan and P. Maksymovych , Surface Sci., Vol. 652, 2016, Pages 67-75
“Quantum Monte Carlo Calculation of the Binding Energy of the Beryllium Dimer,” M. J. Deible, M. Kessler, K. Gasperich, and K. D. Jordan , J. Chem. Phys., Vol. 2015, Pages 084116:1-5
“Snapshots of Proton Accommodation at a Microscopic Water Surface: Understanding the Vibrational Spectral Signatures of the Charge Defect in Cryogenically Cooled H+(H2O)n=2–28 Clusters,” J. A. Fournier, C. T. Wolke, M. A. Johnson, T. T. Odbadrakh, K. D. Jordan, S. M. Kathmann, and S. S. Xantheas , J. Phys. Chem. A, Vol. 119, 2015, Pages 9425-9440