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Staff information


Mal Soon Lee

Computational Scientist
Pacific Northwest National Laboratory
PO Box 999
MSIN: J7-10
Richland, WA 99352

Research Interests

  • I have been working in the field of computational physics which includes studies of catalysis, CO2 sequestration, nuclear waste disposal, clusters, high pressure physics, etc. To understand the properties of different systems such as clusters, bulk solid, porous materials, heterophase materials at different conditions of temperatures and pressures, ab initio molecular dynamics simulations and/or ab initio electronic structure calculations are employed. To analyze obtained data from simulations, I apply statistical mechanical techniques to calculate various properties which can be directly compared with experimental observations. I developed variety of codes to calculate statistical properties of system at a given temperature and/or pressure condition.

Education and Credentials

  • Ph.D. in Physics, University of Pune, India
  • M.S. in Physics, University of Delhi, India
  • B.S. in Science, Pusan National University, South Korea

Affiliations and Professional Service

  • American Chemical Society
  • American Geophysical Union

PNNL Publications


  • Akhade S.A., M. Lee, L. Meyer, S.F. Yuk, M. Nguyen, U. Sanyal, and J.D. Egbert, et al. 2022. "Impact of functional groups on the electrocatalytic hydrogenation of aromatic carbonyls to alcohols." Catalysis Today 397-399. PNNL-SA-160948. doi:10.1016/j.cattod.2021.11.047
  • 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
  • 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
  • Yuk S.F., M. Lee, S.A. Akhade, M. Nguyen, V. Glezakou, and R.J. Rousseau. 2022. "First-principle investigation on catalytic hydrogenation of benzaldehyde over Pt-group metals." Catalysis Today 388-389. PNNL-SA-152016. doi:10.1016/j.cattod.2020.07.039


  • Doudin N., G.B. Collinge, R. Persaud, P. Gurunathan, M. Lee, V. Glezakou, and D.A. Dixon, et al. 2021. "Binding and Stability of MgO Monomers on Anatase TiO2(101)." Journal of Chemical Physics 154, no. 20:204703. PNNL-SA-160001. doi:10.1063/5.0047521
  • Kim Y., G.B. Collinge, M. Lee, K. Khivantsev, S. Cho, V. Glezakou, and R.J. Rousseau, et al. 2021. "Surface Density Dependent Catalytic Activity of Single Palladium Atoms Supported on Ceria." Angewandte Chemie International Edition 60, no. 42:22769-22775. PNNL-SA-159438. doi:10.1002/anie.202105750
  • Lee I., M. Lee, L. Tao, T. Ikuno, R. Khare, A. Jentys, and T. Huthwelker, et al. 2021. "Activity of Cu-Al-oxo extra-framework clusters for selective methane oxidation on Cu exchanged zeolites." JACS Au 1, no. 9:1412-1421. PNNL-SA-160856. doi:10.1021/jacsau.1c00196
  • 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
  • Zhu Y., S.F. Yuk, J. Zheng, M. Nguyen, M. Lee, J. Szanyi, and L. Kovarik, et al. 2021. "Environment of Metal-O-Fe Bonds Enabling High Activity in CO2 Reduction on Single Metal Atoms and on Supported Nanoparticles." Journal of the American Chemical Society 143, no. 14:5540-5549. PNNL-SA-160804. doi:10.1021/jacs.1c02276


  • Akhade S.A., A.D. Winkelman, V. Dagle, L. Kovarik, S.F. Yuk, M. Lee, and J. Zhang, et al. 2020. "Influence of Ag metal dispersion on the thermal conversion of ethanol to butadiene over Ag-ZrO2/SiO2 catalysts." Journal of Catalysis 386. PNNL-SA-143386. doi:10.1016/j.jcat.2020.03.030
  • Akhade S.A., N. Singh, O.Y. Gutierrez-Tinoco, J.A. Lopez-Ruiz, H. Wang, J.D. Holladay, and Y. Liu, et al. 2020. "Electrocatalytic Hydrogenation of Biomass-Derived Organics: A review." Chemical Reviews 120, no. 20:11370-11419. PNNL-SA-155470. doi:10.1021/acs.chemrev.0c00158
  • 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 22, no. 34:19009-19021. PNNL-SA-153262. doi:10.1039/D0CP03503C
  • Collinge G.B., S.F. Yuk, M. Nguyen, M. Lee, V. Glezakou, and R.J. Rousseau. 2020. "Effect of Collective Dynamics and Anharmonicity on Entropy in Heterogenous Catalysis: Building the Case for Advanced Molecular Simulations." ACS Catalysis 10, no. 16:9236-9260. PNNL-SA-152431. doi:10.1021/acscatal.0c01501
  • Koh K., U. Sanyal, M. Lee, G. Cheng, M. Song, V. Glezakou, and Y. Liu, et al. 2020. "Electrochemically tunable proton-coupled electron transfer in Pd-catalyzed benzaldehyde hydrogenation." Angewandte Chemie International Edition 59, no. 4:1501-1505. PNNL-SA-144918. doi:10.1002/anie.201912241
  • Lee M., K. Han, J. Lee, Y. Shin, T.C. Kaspar, Y. Chen, and M.H. Engelhard, et al. 2020. "Defect-induced anisotropic surface reactivity and ion transfer procresses of anatase nanparticles." Materials Today Chemistry 17. PNNL-SA-150217. doi:10.1016/j.mtchem.2020.100290
  • Lee M., S.A. Saslow, W. Um, D. Kim, A.A. Kruger, R.J. Rousseau, and V. Glezakou. 2020. "Impact of Cr and Co on 99Tc retention in magnetite: A combined study of ab initio molecular dynamics and experiments." Journal of Hazardous Materials 387. PNNL-SA-146954. doi:10.1016/j.jhazmat.2019.121721
  • Nguyen M., S.A. Akhade, D. Cantu Cantu, M. Lee, V. Glezakou, and R.J. Rousseau. 2020. "Electro-reduction of organics on metal cathodes: A multiscale-modeling study of benzaldehyde on Au (111)." Catalysis Today 350, no. SI:39-46. PNNL-SA-139315. doi:10.1016/j.cattod.2019.05.067
  • Tao J., M. Lee, M.L. Sushko, J.J. De Yoreo, J. Liu, Z. Zhang, and D. Banerjee, et al. 2020. "Controlling Metal-Organic Framework/ZnO heterostructure kinetics through selective ligand binding to ZnO surface steps." Chemistry of Materials 32, no. 15:6666-6675. PNNL-SA-153263. doi:10.1021/acs.chemmater.0c02123
  • Yuk S.F., G.B. Collinge, M. Nguyen, M. Lee, V. Glezakou, and R.J. Rousseau. 2020. "Selective acetylene hydrogenation over single metal atoms supported on Fe3O4 (001): a first-principle study." Journal of Chemical Physics 152, no. 15:154703. PNNL-SA-150095. doi:10.1063/1.5142748
  • Yuk S.F., G.B. Collinge, M. Nguyen, M. Lee, V. Glezakou, and R.J. Rousseau. 2020. "Single Atom Catalysis: An Analogy between Heterogeneous and Homogeneous Catalysts." In Advanced Heterogeneous Catalysts: Volume 2: Applications at the Single-Atom Scale. ACS Symposium Series, edited by P. Sudarsanam and L. Singh. 1-15. Washington, District Of Columbia:American Chemical Society. PNNL-SA-152701. doi:10.1021/bk-2020-1360.ch001
  • Yuk S.F., M. Lee, G.B. Collinge, J. Zhang, A.B. Padmaperuma, Z. Li, and F. Polo-Garzon, et al. 2020. "Mechanistic understanding of catalytic conversion of ethanol to 1-butene over 2D-pillared MFI zeolite." Journal of Physical Chemistry C 124, no. 52:28437-28447. PNNL-SA-153861. doi:10.1021/acs.jpcc.0c05585


  • Cantu Cantu D., A.B. Padmaperuma, M. Nguyen, S.A. Akhade, Y. Yoon, Y. Wang, and M. Lee, et al. 2019. "ERRATUM - A Combined Experimental and Theoretical Study on the Activity and Selectivity of the Electrocatalytic Hydrogenation of Aldehydes." ACS Catalysis 9, no. 8:1738. PNNL-SA-140541. doi:10.1021/acscatal.9b00093
  • Lee M., V. Glezakou, R.J. Rousseau, and B.P. McGrail. 2019. "Molecular simulation of the catalytic regeneration of nBuLi through a hydrometallation route." Inorganic Chemistry 58, no. 5:3033-3040. PNNL-SA-138686. doi:10.1021/acs.inorgchem.8b02910
  • Lopez-Ruiz J.A., E.M. Andrews, S.A. Akhade, M. Lee, K. Koh, U. Sanyal, and S.F. Yuk, et al. 2019. "Understanding the role of metal and molecular structure on the electrocatalytic hydrogenation of oxygenated organic compounds." ACS Catalysis 9, no. 11:9964-9972. PNNL-SA-145115. doi:10.1021/acscatal.9b02921
  • Singh N., M. Lee, S.A. Akhade, G. Cheng, D.M. Camaioni, O.Y. Gutierrez-Tinoco, and V. Glezakou, et al. 2019. "Impact of pH on aqueous-phase phenol hydrogenation catalyzed by carbon-supported Pt and Rh." ACS Catalysis 9, no. 2:1120-1128. PNNL-SA-138664. doi:10.1021/acscatal.8b04039
  • Wang M., N.R. Jaegers, M. Lee, C. Wan, J.Z. Hu, H. Shi, and D. Mei, et al. 2019. "Genesis and Stability of Hydronium Ions in Zeolite Channels." Journal of the American Chemical Society 141, no. 8:3444-3455. PNNL-SA-136963. doi:10.1021/jacs.8b07969
  • Yang G., S.A. Akhade, X. Chen, Y. Liu, M. Lee, V. Glezakou, and R.J. Rousseau, et al. 2019. "The Nature of Hydrogen Adsorption on Platinum in the Aqueous Phase." Angewandte Chemie International Edition 58, no. 11:3527-3532. PNNL-SA-134839. doi:10.1002/anie.201813958


  • Cantu Cantu D., A.B. Padmaperuma, M. Nguyen, S.A. Akhade, Y. Yoon, Y. Wang, and M. Lee, et al. 2018. "A Combined Experimental and Theoretical Study on the Activity and Selectivity of the Electrocatalytic Hydrogenation of Aldehydes." ACS Catalysis 8, no. 8:7645-7658. PNNL-SA-132938. doi:10.1021/acscatal.8b00858
  • Lee M., B.P. McGrail, R.J. Rousseau, and V. Glezakou. 2018. "Molecular Level Investigation of CH4 and CO2 Adsorption in Hydrated Calcium-Montmorillonite." Journal of Physical Chemistry C 122, no. 2:1125-1134. PNNL-SA-125044. doi:10.1021/acs.jpcc.7b05364


  • Xu C., M. Lee, Y. Wang, D. Cantu Cantu, J. Li, V. Glezakou, and R.J. Rousseau. 2017. "Structural Rearrangement of Au-Pd Nanoparticles Under Reactions Conditions: An Ab Initio Molecular Dynamics Study." ACS Nano 11, no. 2:1649-1658. PNNL-SA-122190. doi:10.1021/acsnano.6b07409


  • Alexopoulos K., M. Lee, Y. Liu, Y. Zhi, Y. Liu, M. Reyniers, and G.B. Marin, et al. 2016. "Anharmonicity and Confinement in Zeolites: Structure, Spectroscopy and Adsorption Free Energy of Ethanol in H-ZSM-5." Journal of Physical Chemistry C 120, no. 13:7172-7182. PNNL-SA-116157. doi:10.1021/acs.jpcc.6b00923
  • Cantu Cantu D., J. Lee, M. Lee, D.J. Heldebrant, P.K. Koech, C.J. Freeman, and R.J. Rousseau, et al. 2016. "Dynamic Acid/Base Equilibrium in Single Component Switchable Ionic Liquids and Consequences on Viscosity." The Journal of Physical Chemistry Letters 7, no. 9:1646-1652. PNNL-SA-114453. doi:10.1021/acs.jpclett.6b00395
  • Lee M., W. Um, G. Wang, A.A. Kruger, W.W. Lukens, R.J. Rousseau, and V.A. Glezakou. 2016. "Impeding 99Tc(IV) mobility in novel waste forms." Nature Communications 7. PNNL-SA-114552. doi:10.1038/ncomms12067
  • Wang Y., D. Cantu Cantu, M. Lee, J. Li, V.A. Glezakou, and R.J. Rousseau. 2016. "CO Oxidation on Au/TiO2: Condition-Dependent Active Sites and Mechanistic Pathways." Journal of the American Chemical Society 138, no. 33:10467-10476. PNNL-SA-117883. doi:10.1021/jacs.6b04187


  • Lee M., B.P. McGrail, R.J. Rousseau, and V.A. Glezakou. 2015. "Structure, dynamics and stability of water/scCO2/mineral interfaces from ab initio molecular dynamics simulations." Scientific Reports 5. PNNL-SA-105852. doi:10.1038/srep14857
  • Schaef H.T., J.S. Loring, V.A. Glezakou, Q.R. Miller, J. Chen, A.T. Owen, and M. Lee, et al. 2015. "Competitive Sorption of CO2 and H2O in 2:1 Layer Phyllosilicates." Geochimica et Cosmochimica Acta 16. PNNL-SA-101900. doi:10.1016/j.gca.2015.03.027


  • Lee M., B.P. McGrail, and V.A. Glezakou. 2014. "Microstructural Response of Variably Hydrated Ca-Rich Montmorillonite to Supercritical CO2." Environmental Science & Technology 48, no. 15:8612-8619. PNNL-SA-99819. doi:10.1021/es5005889

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