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


“Isolating the Spectral Signatures of Individual Sites in Water Networks Using Vibrational Double-Resonance Spectroscopy of Cluster Isotopomers,” Guasco TL, Elliott BM, Johnson MA, Ding J, Jordan KD, Journal of Physical Chemistry Letters, Vol. 1, 2010, Pages 2396-2401
“Downsizing the Hydrated Electron's Lair,” Jordan KD, Johnson MA, Science, Vol. 329, 2010, Pages 42-43
“A second generation distributed point polarizable water model (vol 132, 014309, 2010),” Kumar R, Wang FF, Jenness GR, Jordan KD, Journal of Chemical Physics, Vol. 132, 2010,
“Infrared Spectroscopy of Small Protonated Water Clusters, H+(H2O)(n) (n=2-5): Isomers, Argon Tagging, and Deuteration,” Douberly GE, Walters RS, Cui J, Jordan KD, Duncan MA, Journal of Physical Chemistry A, Vol. 114, 2010, Pages 4570-4579
“Understanding the Sensor Response of Metal-Decorated Carbon Nanotubes,” Kauffman DR, Sorescu DC, Schofield DP, Allen BL, Jordan KD, Star A, Nano Letters, Vol. 10, 2010, Pages 958-963
“How the Shape of an H-bonded Network Controls Proton-coupled Water Activation in HONO Formation,” R. Relph, B. Elliot, R. P. Steele, M. Kamrath, T. Guasco, M. A. Johnson, A. B. McCoy, E. E. Ferguson, A. A. Viggiano, D. P. Schofield, and K. D. Jordan, Science, Vol. 327, 2010, Pages 308-312
“A second generation distributed point polarizable water model (vol 132, 014309, 2010),” Kumar R, Wang FF, Jenness GR, Jordan KD, Journal of Chemical Physics, Vol. 132, 2010,
“Collective Reactivity of Molecular Chains Self-assembled on a Surface,” P. Maksymovych, D. C. Sorescu, K. D. Jordan, and J. T. Yates, Jr., Science, Vol. 322, 2008, Pages 1664-1667
“Hydroxyl Chain Formation on the Cu(110) Surface: Watching Water Dissociation,” J. Lee, D. C. Sorescu, K. D. Jordan, and J. T. Yates, Jr., J. Phys, Chem. C, Vol. 112, 2008, Pages 17672-17677
“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, Vol. 308, 2005, Pages 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, Vol. 308, 2005, Pages 1154-1158
“Diffusion of CO2 on Rutile TiO2(110),” J. Lee, D. C. Sorescu, X. Deng, and K.D. Jordan, J. Phys. Chem. Lett., Vol. 2, 2011, Pages 3114-3117
“A Bottom-up View of Water Network-mediated CO2 Reduction using Cryogenic Cluster Ion Spectroscopy and Direct Dynamics Simulations,” J. Breen, A. F. DeBlase, T. L. Guasco, V. K. Voora, K. D. Jordan, T. Nagata and M. A. Johnson, J. Phys. Chem. A, Vol. 116, 2012, Pages 903-9012
“Benchmark Calculations of the Energies for Binding Excess Electrons to Water Clusters,” V. P. Vysotskiy, L. S. Cederbaum, T. Sommerfeld, V. K. Voora, and K. D. Jordan, J. Chem. Theory Comput., Vol. 8, 2012, Pages 893-900
“An Improved Polarization Potential Model for Describing Excess Electrons Interacting with Water Clusters,” V. Voora. J. Ding, T. Sommerfeld, and K. D. Jordan, J. Phys. Chem. B, Vol. 117, 2013, Pages 4365–4370
“Water Chain Formation on TiO2 Rutile(110),” J. Lee, D. C. Sorescu, X. Deng, and K. D. Jordan, J. Phys. Chem. Lett., Vol. 4, 2013, Pages 53-57
“Molecular Dynamics Simulations of Carbon Dioxide Intercalated in Hydrated Na-Montmorillonite,” E. M. Myshakin, W. A. Al-Saidi, V. N. Romanov, and K. D. Jordan, J. Phys. Chem. C.,