Karl Johnson

Department of Chemical and Petroleum Engineering, University of Pittsburgh
Ph.D., Chemical Engineering, Cornell University, 1992
Summary:

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.

Students
Namesort descending Position Email
Acchar, Siddarth Graduate Student ska31@pitt.edu
Choi, Tae Hoon Postdoctoral Fellow thc9@pitt.edu
Mhatre, Chinmay Graduate Student cvm14@pitt.edu
Shukla, Priyanka Graduate Student pbs13@pitt.edu

Siddarth Acchar

Graduate Student

ska31@pitt.edu
904 Benedum Hall, Pittsburgh PA, 15213

Affiliation:

Computational Modeling and Simulation
University of Pittsburgh

Tae Hoon Choi

Postdoctoral Fellow

thc9@pitt.edu
904 Benedum Hall, Pittsburgh PA, 15213

Affiliation:

Chemical and Petroleum Engineering
University of Pittsburgh

Chinmay Mhatre

Graduate Student

cvm14@pitt.edu
904 Benedum Hall, Pittsburgh PA, 15213

Affiliation:

Chemical and Petroleum Engineering
University of Pittsburgh

Priyanka Shukla

Graduate Student

pbs13@pitt.edu
904 Benedum Hall, Pittsburgh PA, 15213

Affiliation:

Chemical and Petroleum Engineering
University of Pittsburgh
Most Cited Publications
  1. 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
  2. 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
  3. 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
  4. 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
  1. 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
  2. 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
  3. 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
  4. 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
  5. 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

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