Khan Lab

Publications

* denotes equal contribution

  1. Site- and Nuclearity-Specific Propane Dehydrogenation by Pt, PtSn, and PtZn Clusters
    Y Liu, G Yan, SA Khan, DG Vlachos. ACS Catalysis, 2026.
    Paper 12
  2. Reversible temperature-induced shape transition of Pt nanoparticles supported on Al2O3
    RP Mazun*, SA Khan*, MR Yousuf, P Yang, A Shrotri, G Gao, AS Hoffman, SR Bare, DG Vlachos, AM Karim. Nanoscale Advances, 2025.
    Paper 12
  3. Polymer Derived and Ni-Single Atom Doped Carbon Nanofibers for CO2 Capture and Electroreduction to CO
    S Shilpa, F Yuan, Z Li, P Dahiya, AC Mata, RM Yadav, G Gao, SF Hung, SA Khan, J Wu, MM Rahman, S Roy. Chem Sus Chem, 2025.
    Paper 12
  4. Similarity-Based Machine Learning for Small Data Sets: Predicting Biolubricant Base Oil Viscosities
    JY Kim*, SA Khan*, DG Vlachos. The Journal of Physical Chemistry B, 2024.
    Paper 11
  5. Structure, Stability, and Activity of Titania-Supported VOx in the Presence of Oxygen Vacancies and Adsorbed Water or Atomic Oxygen
    A Worrad, SA Khan, DG Vlachos, S Caratzoulas. The Journal of Physical Chemistry C, 2024.
    Paper 10
  6. Charge Transfer Drives Hydrogen Adsorption, Spillover, and Hydroxylation at the Pt/γ-Al2O3 Interface
    G Yan*, SA Khan*, DG Vlachos. ACS Catalysis, 2024.
    Paper 9
  7. Automated Extraction of Synthesis Parameters of Pulsed Laser-Deposited Materials from Scientific Literature
    R Kumar, A Joshi, SA Khan, S Misra. Digital Discovery, 2024.
    Paper 8
  8. Catalyst Cluster-Induced Support Restructuring
    SA Khan, S Caratzoulas, DG Vlachos. The Journal of Physical Chemistry C, 2023.
    Paper 7
  9. Site-Averaged Ab Initio Kinetics: Importance Learning for Multistep Reactions on Amorphous Supports
    A Shayesteh Zadeh, SA Khan, C Vandervelden, B Peters. J. Chem. Theory Comput., 2023.
    Paper 6
  10. Modeling the Structural Heterogeneity of Vicinal Silanols and Its Effects on TiCl4 Grafting onto Amorphous Silica
    SA Khan, SM Godahewa, PN Wimalasiri, et al. Chemistry of Materials, 2022.
    Paper 5
  11. Importance Learning Estimator for the Site-Averaged Turnover Frequency of a Disordered Solid Catalyst
    CA Vandervelden, SA Khan, B Peters. J. Chem. Phys., 2020.
    Paper 4
  12. How Fluxional Reactants Limit the Accuracy/Efficiency of Infrequent Metadynamics
    SA Khan, BM Dickson, B Peters. J. Chem. Phys., 2020.
    Paper 3
  13. Site-Averaged Kinetics for Catalysts on Amorphous Supports: An Importance Learning Algorithm
    CA Vandervelden*, SA Khan*, SL Scott, B Peters. Reaction Chem. Eng., 2020.
    Paper 2
  14. Grafting Metal Complexes onto Amorphous Supports: From Elementary Steps to Catalyst Site Populations via Kernel Regression
    SA Khan*, CA Vandervelden*, SL Scott, B Peters. Reaction Chem. Eng., 2020.
    Paper 1