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Karl Johnson

University of Pittsburgh
Ph.D., Chemical Engineering, Cornell University, 1992

Karl Johnson received his B.S. and M.S. in Chemical Engineering, from Brigham Young University, and his Ph.D. in Chemical Engineering as well from Cornell University. He was a National Research Council Research Associate at Naval Research Laboratory before joining the University of Pittsburgh in 1995. He is also National Energy Technical Laboratory Faculty Fellow and a Co-Director of the Center for Simulation & Modeling at Pitt. He holds two patents and has received numerous awards, including the DOE Hydrogen Program R & D Award "In Recognition of Outstanding Contributions to Hydrogen Storage Technologies”.


The Johnson group investigates problems in the broad areas of energy and the environment using atomistic simulation methods, including quantum mechanics, statistical mechanics, and machine learning. Current projects involve: (1) developing new materials in silico for proton conducting membranes capable of operating under low humidity and high temperatures; (2) developing and modeling new materials for capture and destruction of chemical warfare agents; (3) modeling adsorption and diffusion of toxic chemicals in defective metal organic framework materials; (4) applying, testing, and improving methods of correcting for density functional theory self-interaction errors.


Title Position Email
Siddarth Achar Graduate Student
Brett Amy Undergraduate Student
Abhishek Bagusetty Graduate Student
Logan Case Undergraduate Student
Bridget Derkson Undergraduate Student
Christopher Ewing Postdoctoral Fellow
Daniel Harper Undergraduate Student
Branden Keck Undergraduate Student
Lin Li Postdoctoral Fellow
Chinmay Mhatre Graduate Student
Jonathan Ruffley Graduate Student
Priyanka Shukla Graduate Student
Minh Nguyen Vo Graduate Student
Jingyun Ye Postdoctoral Fellow
Most Cited Publications

Anastasios I. Skoulidas, David M. Ackerman, J. Karl Johnson, and David S. Sholl "Rapid Transport of Gases in Carbon Nanotubes", Physical Review Letters, 89, 185901 (2002). DOI: 10.1103/PhysRevLett.89.185901
Long Pan, Michelle B. Sander, Xiaoying Huang, Jing Li, Milton Smith, Edward Bittner, Bradley Bockrath, and J. Karl Johnson, "Microporous Metal Organic Materials: Promising Candidates as Sorbent for Hydrogen Storage", Journal of the American Chemical Society, 126, 1308-1309 (2004). DOI: 10.1021/ja0392871
Q. Wang and J. K. Johnson, "Molecular Simulation of Hydrogen Adsorption in Single-Walled Carbon Nanotubes and Idealized Carbon Slit Pores", Journal of Chemical Physics, 110, 577-586 (1999). Giovanni Garberoglio, Anastasios I. Skoulidas, and J. Karl Johnson, "Adsorption of gases in metal organic materials: Comparison of simulations and experiments", Journal of Physical Chemistry B, 109(27), 13094-13103 (2005). DOI: 10.1021/jp050948l
Sangil Kim, Liang Chen, J. Karl Johnson, and Eva Marand, "Polysulfone and Functionalized Carbon Nanotube Mixed Matrix Membranes for Gas Separation: Theory and Experiment", Journal of Membrane Science, 294, 147-158 (2007). DOI:10.1016/j.memsci.2007.02.028

Recent Publications

Siddarth Achar, Jacob Wardzala, Leonardo Bernasconi, Linfeng Zhang, J. Karl Johnson, "A Combined Deep Learning and Classical Potential Approach for Modeling Diffusion in UiO-66", Journal of Chemical Theory and Computation, 18, 3593-3606 (2022). DOI: 10.1021/acs.jctc.2c00010
Kushantha Withanage, Kamal Sharkas, J. Karl Johnson, John Perdew, Juan Peralta, and Koblar Jackson, "Fermi-Löwdin Orbital Self-Interaction Correction of Adsorption Energies on Transition Metal Ions", Journal of Chemical Physics, 156, 134102 (2022). DOI: 10.1063/5.0078970
Prakash Mishra, Yoh Yamamoto, J. Karl Johnson, Koblar A. Jackson, Rajendra R. Zope, Tunna Baruah, "Study of self-interaction-errors in barrier heights using locally scaled and Perdew-Zunger self-interaction methods", Journal of Chemical Physics, 156, 014306 (2022). DOI: 10.1063/5.0070893
Venkata Swaroopa Datta Devulapalli, Ryan P. McDonnell, Jonathan P. Ruffley, Priyanka B. Shukla, Tian-Yi Luo, Mattheus L. De Souza, Prasenjit Das, Nathaniel L. Rosi, J. Karl Johnson, Eric Borguet, "The Identification of UiO-67 Metal Organic Framework Defects and Binding Sites through Ammonia Adsorption", ChemSusChem, 15, e202102217 (2022). DOI: 10.1002/cssc.202102217
Jonathan M. Klan, Daniel K. Harper, Jonathan P. Ruffley, Xing Yee Gan, Jill E. Millstone, J. Karl Johnson "A Theoretical Study of the Impact of Vacancies and Disorder on the Electronic Properties of Cu2-xSe", Journal of Physical Chemistry C, 125, 22, 12324-12332 (2021). DOI: 10.1021/acs.jpcc.1c02147