Computational Scientist
Computational Scientist


Dr. Difan Zhang is a researcher at the Basic and Applied Molecular Foundations group of the Pacific Northwest National Laboratory. He holds computational skills in materials science, and has experience in quantum and classical simulations at atomic-scales, computational model development, deep-learning, and scientific scripting/programming.


  • PhD in Materials Science and Engineering, University of Florida
  • BS in Materials Physics and Chemistry, Taiyuan Li Gong Daxue.



  • Baxter E.T., J. Zhang, S. Tan, M. Nguyen, D. Zhang, Q. Yuan, and W. Cao, et al. 2022. "Functionalization of Electrodes with Tunable [EMIM]x[Cl]x+1 Ionic Liquid Clusters for Electrochemical Separations."Chemistry of Materials. PNNL-SA-168307. doi:10.1021/acs.chemmater.1c03836
  • Kollias L., D. Zhang, S.I. Allec, M. Nguyen, M. Lee, D.C. Cantu, and R.J. Rousseau, et al. 2022. "Advanced theory and simulation to guide the development of CO2 capture solvents."ACS Omega 7, no. 15:12453-12466. PNNL-SA-169527. doi:10.1021/acsomega.1c07398
  • Moore C.G., D. Zhang, R.J. Rousseau, V. Glezakou, and J. McEwen. 2022. "Determining the Adsorption Energetics of 2,3-Butanediol on RuO2(110): Coupling First-Principles Calculations With Global Optimizers."Frontiers in Energy Research 9. PNNL-SA-170248. doi:10.3389/fenrg.2021.781001
  • Piccini G., M. Lee, S.F. Yuk, D. Zhang, G.B. Collinge, L. Kollias, and M. Nguyen, et al. 2022. "Ab initio molecular dynamics with enhanced sampling in heterogeneous catalysis."Catalysis Science & Technology 12, no. 1:12-37. PNNL-SA-164553. doi:10.1039/d1cy01329g


  • Gurunathan P., D. Zhang, V. Glezakou, R.J. Rousseau, H. Wang, A.L. Church, and W. Beatrez, et al. 2021. "Computational and experimental study for the denitrification of biomass-derived hydrothermal liquefaction oil."ACS Sustainable Chemistry & Engineering 9, no. 40:13406-13413. PNNL-SA-161879. doi:10.1021/acssuschemeng.1c02824
  • Nguyen M., K. Grubel, D. Zhang, P.K. Koech, D. Malhotra, S.I. Allec, and R.J. Rousseau, et al. 2021. "Amphiphilic Water-Lean Carbon Capture Solvent Wetting Behavior through Decomposition by Stainless-Steel Interfaces."ChemSusChem 14, no. 23:5283-5292. PNNL-SA-163590. doi:10.1002/cssc.202101350
  • Sanyal U., S.F. Yuk, K. Koh, M. Lee, K. Stoerzinger, D. Zhang, and L. Meyer, et al. 2021. "Hydrogen bonding enhances the electrochemical hydrogenation of benzaldehyde in the aqueous phase."Angewandte Chemie International Edition 60, no. 1:290-296. PNNL-SA-155228. doi:10.1002/anie.202008178


  • Banuelos J.L., M. Lee, M. Nguyen, D. Zhang, D. Malhotra, D. Cantu Cantu, and V. Glezakou, et al. 2020. "Subtle Changes in Hydrogen Bond Orientation Result in Glassification of Carbon Capture Solvents."Physical Chemistry Chemical Physics. PCCP 22, no. 34:19009-19021. PNNL-SA-153262. doi:10.1039/D0CP03503C
  • Cantu Cantu D., D. Malhotra, M. Nguyen, P.K. Koech, D. Zhang, V. Glezakou, and R.J. Rousseau, et al. 2020. "Molecular-Level Overhaul of y-Aminopropyl Aminosilicone/Triethylene Glycol Post-Combustion CO2-Capture Solvents."ChemSusChem 13, no. 13:3429-3438. PNNL-SA-152126. doi:10.1002/cssc.202000724