Computational Scientist
Computational Scientist


Mal-Soon Lee has been working in the field of computational physics and chemistry where she employs ab initio electronic structure calculations and/or ab initio molecular dynamics simulations to understand the electronic and thermodynamic properties of complex materials that have heterophases or are porous at different conditions of temperatures and pressures. With obtained data from these simulations, she utilizes statistical mechanical techniques to calculate free energetics and various spectroscopies which can be directly compared with experimental observations.


  • PhD in Physics, University of Pune
  • MS in Physics, University of Delhi
  • BS in Science, Pusan National University.

Affiliations and Professional Service

  • American Chemical Society (ACS)
  • Materials Research Society.

Awards and Recognitions

  • Outstanding Performance Award, Pacific Northwest National Laboratory (Dec. 2015, Dec. 2014, Sept. 2014).



  • Kollias L., D. Zhang, S.I. Allec, M. Nguyen, M.-S. 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
  • Xia G.-J., M.-S. Lee, V.A. Glezakou, R. Rousseau, Y.-G. Wang. 2022. "Diffusion and Surface Segregation of Interstitial Ti Defects Induced by Electronic Metal–Support Interactions on a Au/TiO2 Nanocatalyst." ACS Catalysis 12, no. 8:4455–4464. PNNL-SA-169621.
  • 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. PNNL-SA-152016. doi:10.1016/j.cattod.2020.07.039


  • Doudin N., G.B. Collinge, P. Gurunathan, M. Lee, V. Glezakou, and R.J. Rousseau, et al. 2021. "Creating self-assembled arrays of mono-oxo (MoO3)1 species on TiO2(101) via deposition and decomposition of (MoO3)n oligomers." Proceedings of the National Academy of Sciences 118, e2017703118. 10.1073/pnas.2017703118
  • 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 Cceria."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.-T. Nguyen, M.-S. Lee, J. Szanyi, L. Kovarik, Z. Zhu, M. Balasubramanian, V.-A. Glezakou, J.L. Fulton, J.A. Lercher, R. Rousseau, O.Y. Gutiérrez. 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.


  • 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. PCCP 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., S.A. Saslow, W. Um, D.-S. Kim, A.A. Kruger, R. Rousseau, V.-A. 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, 121721. 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. 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. "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