Ken Jordan

Department of Chemistry, University of Pittsburgh
Ph.D., Physical Chemistry, Massachusetts Institute of Technology, 1974
Summary:

The Jordan group's research interests lie in several areas:

Accomodation of excess charge by water clusters: Excess electrons and protons in water are engaged in a wide range of important chemical, biological, and geochemical processes. Our group has been especially interested in understanding how these charged particles are accommodated by the water networks. Much of our work in this area is in collaboration with the Johnson group at Yale, which uses vibrational predissociation spectroscopy as a probe of the structure of the clusters. The resulting spectra tend to be highly anharmonic, providing a significant challenge to theory. Our group has been engaged in the development of model Hamiltonian approaches to characterize excess electrons in water and to understand the trends in the OH stretch spectra of protonated water clusters.

Long-range correlation effects: We are engaged in developing methods to describe long-range correlation effects in molecules, clusters, and at surfaces. This work includes extensions of the dispersion-correlated atomic potential (DCACP) procedure of Rothlesberger and co-workers, and the use of quantum Drude oscillators to describe long-range correlation effects between excess electrons and molecules and clusters.

Quantum Monte Carlo methods: The DMC method is highly parallel and can be run over tens of thousands of CPU cores enabling calculation of accurate energies for systems for which large basis set CCSD(T) calculations are not feasible. The main approximation of DMC calculations is the fixed-node approximation, which is made to maintain fermionic character of the wavefunction. Our research is focused on the development of improved nodal approximations via the use of multiconfigurational trial functions.

Sustainability: We are using computational methods to address a range of problems relevant to clean energy and sustainability. These include modeling heat transport in methane hydrate and other hydrates and elucidation of the role of water in the uptake of CO2 by clays. In these studies, we are using classical Monte Carlo and molecular dynamics simulation methods with classical force fields.

 

Students
Namesort descending Position Email
Archer, Kaye Graduate Student kaa82@pitt.edu
Choi, Tae Research Assistant Professor thc9@pitt.edu
Gasperich, Kevin Graduate Student keg56@pitt.edu
Henderson, Bryan Graduate Student bvh5@pitt.edu
Kairalapova, Arailym Graduate Student ark118@pitt.edu
Upadhyay, Shiv Graduate Student shu8@pitt.edu

Kaye Archer

Graduate Student

kaa82@pitt.edu
219 Parkman Avenue, Pittsburgh PA, 15260

Affiliation:

Chemistry
University of Pittsburgh

Tae Choi

Research Assistant Professor

thc9@pitt.edu
Eberly Hall 332, Pittsburgh PA, 15260

Affiliation:

Chemistry
University of Pittsburgh

Kevin Gasperich

Graduate Student

keg56@pitt.edu
200 University Drive, Pittsburgh PA, 15260
412-721-0465

Affiliation:

Chemistry
University of Pittsburgh

Bryan Henderson

Graduate Student

bvh5@pitt.edu
Eberly Hall 332, Pittsburgh PA, 15260

Affiliation:

Chemistry
University of Pittsburgh

Arailym Kairalapova

Graduate Student

ark118@pitt.edu
219 Parkman Avenue, Pittsburgh PA, 15260

Affiliation:

Chemistry
University of Pittsburgh

Shiv Upadhyay

Graduate Student

shu8@pitt.edu
Eberly Hall 332, Pittsburgh PA, 15260

Affiliation:

Chemistry
University of Pittsburgh

Project:

I study aqueous systems using quantum Monte Carlo methods.

Most Cited Publications
  1. "Comparison of Density Functional and MP2 Calculations on the Water Monomer and Dimer," K. Kim, K. D. JordanJ. Phys. Chem. 98, 10089 (1994)
  2. "Spectral Signatures of Hydrated Proton Vibrations in Water Clusters," Jeffrey M. Headrick, Eric G. Diken, Richard S. Walters, Nathan I. Hammer, Richard A. Christie, Jun Cui, Evgeniy M. Myshakin, Michael A. Duncan, Mark A. Johnson, Kenneth D. JordanScience 108, 1765 (2005)
  3. "Studies of the temporary anion states of unsaturated hydrocarbons by electron transmission spectroscopy," Kenneth D. Jordan, Paul D. Burrow, Acc. Chem. Res. 11, 341 (1978)
  4. "Infrared Signature of Structures Associated with the H+(H2O)n (n = 6 to 27) 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, K. D. JordanScience 304, 1137 (2004)
  5. "Infrared Spectrum of a Molecular Ice Cube: The S4 and D2d Water Octamers in Benzene-(Water)8," Christopher J. Gruenloh, Joel R. Carney, Caleb A. Arrington, Timothy S. Zwier, Sharon Y. Fredericks, Kenneth D. Jordan, Science 13, 5319 (1997)
Recent Publications
  1. "Molecular-level origin of the carboxylate head group response to divalent metal ion complexation at the air-water interface,"  J Denton, PJ Kelleher, MA Johnson, MD Baer, SM Kathmann, CJ Mundy, BA Wellen Rudd, HC Allen, TH Choi, and KD JordanProceedings of the National Academy of Sciences (2019)
  2. "Prediction of a Non-Valence Temporary Anion Shape Resonance for a Model (H 2 O) 4 System,"  A Kairalapova, KD Jordan, DN Maienshein, MC Fair, and MF Falcetta.  Journal of Physical Chemistry A 123.13 (2019)
  3. "Tag-Free and Isotopomer-Selective Vibrational Spectroscopy of the Cryogenically Cooled H9O4+ Cation with Two-Color, IR–IR Double-Resonance Photoexcitation: Isolating the Spectral Signature of a Single OH Group in the Hydronium Ion Core." Duong, Chinh H., Nan Yang, Patrick J. Kelleher, Mark A. Johnson, Ryan J. DiRisio, Anne B. McCoy, Qi Yu, Joel M. Bowman, Bryan V. Henderson, and Kenneth D. Jordan. The Journal of Physical Chemistry A (2018).
  4. "Accurate Predictions of Electron Binding Energies of Dipole-Bound Anions via Quantum Monte Carlo Methods." Hao, Hongxia, James Shee, Shiv Upadhyay, Can Ataca, Kenneth D. Jordan, and Brenda M. Rubenstein. The journal of physical chemistry letters 9, no. 21 (2018): 6185-6190.
  5. "Strategy for Creating Rational Fraction Fits to Stabilization Graph Data on Metastable Electronic States," K. GasperichK. D. JordanJ. Simons, Chemical Physics (2018)

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