Department of Chemistry



Kenneth Jordan

Richard King Mellon Professor and Distinguished Professor of Computational Chemistry, Associate Director, Center for Research Computing


Chevron Science Center
219 Parkman Avenue

Pittsburgh, PA 15260

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Research Overview

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. 


  • Symposium in honor of K. Jordan at the National ACS Meeting (Orlando), 2019
  • Frontiers in Chemistry Lecture, Wayne State University, 2015
  • Symposium in Honor of Peter Pulay and Kenneth Jordan at Peking University, 2014
  • Kenneth Jordan Festschrift Issue of the Journal of Physical Chemistry, 2014
  • Highlight Lecture, Thomas Young Centre, London, 2012
  • Fellow of the American Chemical Society, 2010

  • ACS Physical Chemistry Division 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


“Towards a Systematic Improvement of the Fixed-Node Approximation in Diffusion Monte Carlo for Solids,” A. Benali, K. Gasperich, K. D. Jordan, T. Applencourt, Ye Luo, M. C. Bennett, J. T. Krogel, L. Shulenburger, P. R. C. Kent, P. F. Loos, A. Scemama, M. Caffarel J. Chem. Phys. 2020
“Smallest water clusters supporting the ice I structure,” K. D. Jordan PNAS 2019, 116 49, 24383-24385
“Theoretical Approaches for Treating Non-Valence Correlation-Bound Anions,” V. K. Voora, A. Kairalapova, T. Sommerfeld, and K. D. Jordan J. Chem. Phys. 2017, 147, 214114:1-11
“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. 2016, 145, 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, 2016, 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. 2016, 114, 104303:1-8
“Dispersion Dipoles for Coupled Drude Oscillators,” T. Odbadrakh and K. D. Jordan J. Chem. Phys. 2016, 114, 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. 2016, 652, 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., 2015, 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 2015, 119, 9425-9440