| Modeling of diffusion of acetone in UiO-66 JJ Wardzala, JP Ruffley, I Goodenough, AM Schmidt, PB Shukla, X Wei, ... The Journal of Physical Chemistry C 124 (52), 28469-28478, 2020 | 40 | 2020 |
| In Situ Nuclear Magnetic Resonance Investigation of Molecular Adsorption and Kinetics in Metal–Organic Framework UiO-66 Y An, A Kleinhammes, P Doyle, EY Chen, Y Song, AJ Morris, B Gibbons, ... The Journal of Physical Chemistry Letters 12 (2), 892-899, 2021 | 16 | 2021 |
| Identifying UiO‐67 Metal‐Organic Framework Defects and Binding Sites through Ammonia Adsorption V Swaroopa Datta Devulapalli, RP McDonnell, JP Ruffley, PB Shukla, ... ChemSusChem 15 (1), e202102217, 2022 | 15 | 2022 |
| Impact of loading-dependent intrinsic framework flexibility on adsorption in UiO-66 PB Shukla, JK Johnson The Journal of Physical Chemistry C 126 (41), 17699-17711, 2022 | 13 | 2022 |
| How do self-interaction errors associated with stretched bonds affect barrier height predictions? PB Shukla, P Mishra, T Baruah, RR Zope, KA Jackson, JK Johnson The Journal of Physical Chemistry A 127 (7), 1750-1759, 2023 | 10 | 2023 |
| Binding of CO and O on low-symmetry Pt clusters supported on amorphous silica L Li, CS Ewing, M Abdelgaid, S Banerjee, RB Garza, R Hacku, ND Hess, ... The Journal of Physical Chemistry C 125 (25), 13780-13787, 2021 | 8 | 2021 |
| Use of FLOSIC for understanding anion-solvent interactions MR Pederson, KPK Withanage, Z Hooshmand, AI Johnson, T Baruah, ... The Journal of Chemical Physics 159 (15), 2023 | 7 | 2023 |
| Calculation of self, corrected, and transport diffusivities of isopropyl alcohol in UiO-66 CV Mhatre, JJ Wardzala, PB Shukla, M Agrawal, JK Johnson Nanomaterials 13 (11), 1793, 2023 | 4 | 2023 |
| Reactive Active Learning for Catalytic Discoveries: Methane Coupling on Titanium Carbide S Achar, PB Shukla, C Mhatre, C Vinger, L Bernasconi, K Johnson 2024 AIChE Annual Meeting, 2024 | | 2024 |
| Self-Interaction Correction for Transition Metal Acetate Clusters with Perdew-Zunger Self-Interaction-Correction (PZSIC) PB Shukla, K Johnson, K Jackson 2024 AIChE Annual Meeting, 2024 | | 2024 |
| Gas Phase Reaction Exploration with Reactive Active Learning S Achar, PB Shukla, C Mhatre, C Vinger, L Bernasconi, K Johnson 2024 AIChE Annual Meeting, 2024 | | 2024 |
| Prediction of Chemical Reaction Barriers Using Density Functional Theory and Machine Learning Approaches PB Shukla, K Johnson 2024 AIChE Annual Meeting, 2024 | | 2024 |
| Perdew-Zunger Self-Interaction Correction for Ionization Energies of Transition Metal Atoms PB Shukla, R Maniar, K Jackson, K Johnson, JP Perdew 2024 AIChE Annual Meeting, 2024 | | 2024 |
| Reactive Active Learning for Machine Learning Potentials Using Transition-State Finding Methods S Achar, PB Shukla, C Mhatre, C Vinger, L Bernasconi, K Johnson 2024 AIChE Annual Meeting, 2024 | | 2024 |
| Ionization energy: sd transfer error and Perdew-Zunger self-interaction correction energy penalty in 3d atoms R Maniar, PB Shukla, JK Johnson, KA Jackson, JP Perdew arXiv preprint arXiv:2409.07438, 2024 | | 2024 |
| Quantification of Self-Interaction Errors in Selective Catalytic Reduction of NOx in Zeolites PB Shukla, S Romero, R Zope, T Baruah, K Jackson, K Johnson 2023 AIChE Annual Meeting, 2023 | | 2023 |
| Calculation of Self, Corrected, and Transport Diffusivities of Isopropyl Alcohol in UiO-66. Nanomaterials 2023, 13, 1793 CV Mhatre, JJ Wardzala, PB Shukla, M Agrawal, JK Johnson | | 2023 |
| Self-interaction correction for Solvated Anions K Withanage, Y Yamamoto, PB Shukla, A Johnson, ... APS March Meeting Abstracts 2023, N17. 013, 2023 | | 2023 |
| Modeling of Diffusion in the Metal-Organic Framework Uio-66 J Wardzala, PB Shukla, C Mhatre, K Johnson 2021 AIChE Annual Meeting, 2021 | | 2021 |
| Modeling of Adsorption of Molecules in Pristine and Defective UiO-66 PB Shukla University of Pittsburgh, 2021 | | 2021 |
J. Karl Johnsonprofessor of chemcial engineering, university of pittsburghVerified email at pitt.edu