Computational Scientist
Computational Scientist


Manh Thuong Nguyen is a computational scientist in the Physical and Computational Sciences Directorate at Pacific Northwest National Laboratory (PNNL). Nguyen has worked at PNNL since 2015. He investigates properties of nanoscale materials at atomistic and electronic levels by applying and developing advanced computational methods.  

Research Interest

  • Materials chemistry, materials science, physical chemistry, chemical physics, catalysis, separation
  • Liquids, solids, heterogeneous interfaces
  • Statistical mechanics, electronic structure, force fields, machine learning, data mining


  • PhD in Physics, ETH Zürich
  • Diploma (Pre-PhD) in Condensed Matter Physics, International Centre for Theoretical Physics
  • BS in Engineering Physics, Hanoi University of Science and Technology

Affiliations and Professional Service

  • Member, American Chemical Society
  • Member, American Physical Society
  • Reviewer for 30+ ACS, Nature, Royal Society of Chemistry, Wiley, Elsevier, Springer, and American Institute of Physics journals
  • Editorial Board Member, Nature Scientific Reports

Awards and Recognitions

  • Distinguished Performance Award, PNNL (2021)
  • Pathway to Excellence Award, PNNL (2020, 2021, 2023)
  • R&D 100 Award and Silver Medal for Green Technology (2020)


  • “Self-healing and re-adhering polymer-cement composites for wellbore applications.” August 6, 2019. U.S. Patent No. 10,370,577.
  • “Self-healing and re-adhering polymer-cement composites for wellbore applications.” December 29, 2020. U.S. Patent No. 10,875,810.
  • “Novel diamine solvent system for co2 capture.” March 8, 2022. U.S. Patent No. 11/266,947.


Nguyen's full list of publications can be found here.


  • Chen L., S.I. Allec, M. Nguyen, L. Kovarik, A.S. Hoffman, J. Hong, and D. Meira, et al. 2023. "Dynamic Evolution of Palladium Single Atoms on Anatase Titania Support Determines the Reverse Water-Gas Shift Activity." Journal of the American Chemical Society 145, no. 19:10847-10860. PNNL-SA-184358. doi:10.1021/jacs.3c02326


  • 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
  • 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 34, no. 6:2612-2623. PNNL-SA-168307. doi:10.1021/acs.chemmater.1c03836
  • Bramley G.A., M. Nguyen, V. Glezakou, R.J. Rousseau, and C. Skylaris. 2022. "Understanding Adsorption of Organics on Pt(111) in the Aqueous Phase: Insights from DFT based Implicit Solvent and Statistical Thermodynamics Models." Journal of Chemical Theory and Computation 18, no. 3:1849–1861. PNNL-SA-166347. doi:10.1021/acs.jctc.1c00894
  • 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
  • Nguyen M., B.A. Helfrecht, R.J. Rousseau, and V. Glezakou. 2022. "Actinides in Complex Reactive Media: A Combined Ab Initio Molecular Dynamics and Machine Learning Analytics Study of Transuranic Ions in Molten Salts." Journal of Molecular Liquids 365. PNNL-SA-171071. doi:10.1016/j.molliq.2022.120115
  • 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
  • Tan S., D. Zhang, M. Nguyen, V. Shutthanandan, T. Varga, R.J. Rousseau, and G.E. Johnson, et al. 2022. "Tuning the Charge and Hydrophobicity of Graphene Oxide Membranes by Functionalization with Ionic Liquids at Epoxide Sites." ACS Applied Materials & Interfaces 14, no. 16:19031–19042. PNNL-SA-168120. doi:10.1021/acsami.2c02366
  • Zhang F., M. Nguyen, Y. Fu, and X. Yu. 2022. "Interfacial dark aging is an overlooked source of aqueous secondary organic aerosol." Atmosphere 13, no. 2:Art. No. 188. PNNL-SA-157774. doi:10.3390/atmos13020188


  • Allec S.I., M. Nguyen, R.J. Rousseau, and V. Glezakou. 2021. "The role of sub-surface hydrogen on CO2 reduction and dynamics on Ni(110): an ab initio molecular dynamics study." Journal of Chemical Physics 155, no. 4:044702. PNNL-SA-162072. doi:10.1063/5.0048894
  • Campanella A.J., M. Nguyen, J. Zhang, T. Ngendahimana, W.E. Antholine, G. Eaton, and S. Eaton, et al. 2021. "Ligand Control of Low-Frequency Electron Paramagnetic Resonance Linewidth in Cr(III) Complexes." Dalton Transactions 50, no. 15:5342-5350. PNNL-SA-158205. doi:10.1039/d1dt00066g
  • Fernandez C.A., M. Correa, M. Nguyen, K.A. Rod, G.L. Dai, L. Cosimbescu, and R.J. Rousseau, et al. 2021. "Progress and Challenges in Self-Healing Cementitious Materials." Journal of Materials Science 56, no. 1:201-230. PNNL-SA-138553. doi:10.1007/s10853-020-05164-7
  • Lu J., D.C. Cantu, C. Xu, M. Nguyen, H. Hu, V. Glezakou, and R.J. Rousseau, et al. 2021. "Norm-Conserving Pseudopotentials and Basis Sets to Explore Actinide Chemistry in Complex Environments." Journal of Chemical Theory and Computation 17, no. 6:3360-3371. PNNL-SA-158051. doi:10.1021/acs.jctc.1c00026
  • Nguyen M., J. Zhang, D. Cantu Cantu, R.J. Rousseau, and V. Glezakou. 2021. "Tailored computational approaches to interrogate heavy element chemistry and structure in condensed phase." In Rare Earth Elements and Actinides: Progress in Computational Science Applications. ACS Symposium Series, edited by D.A. Penchoff, T.L. Windus and C.C. Peterson. 219-245. Washington DC: American Chemical Society. PNNL-SA-169323.
  • Nguyen M., J. Zhang, V. Prabhakaran, S. Tan, E.T. Baxter, V. Shutthanandan, and G.E. Johnson, et al. 2021. "Graphene Oxide as Pb(II) Separations Medium : Has part of the story been overlooked?." JACS Au 1, no. 6:766-776. PNNL-SA-160655. doi:10.1021/jacsau.0c00075
  • 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
  • Nguyen M., R.J. Rousseau, P.D. Paviet, and V. Glezakou. 2021. "Actinide Molten Salts: A Machine-Learning Potential Molecular Dynamics Study." ACS Applied Materials & Interfaces 13, no. 45:53398 - 53408. PNNL-SA-163267. doi:10.1021/acsami.1c11358
  • Nguyen M., V. Glezakou, J.M. Lonergan, B.K. McNamara, P.D. Paviet, and R.J. Rousseau. 2021. "Ab initio Molecular Dynamics Assessment of Thermodynamic and Transport Properties in (K,Li)Cl and (K, Na)Cl Molten Salt Mixtures." Journal of Molecular Liquids 326. PNNL-SA-157425. doi:10.1016/j.molliq.2020.115262
  • 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
  • Shiery R.C., J.L. Fulton, M. Balasubramanian, M. Nguyen, J. Lu, J. Li, and R.J. Rousseau, et al. 2021. "Coordination sphere of lanthanide aqua ions resolved with ab initio molecular dynamics and X-ray absorption spectroscopy." Inorganic Chemistry 60, no. 5:3117-3130. PNNL-SA-155623. doi:10.1021/acs.inorgchem.0c03438
  • 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


  • 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
  • Bramley G.A., M. Nguyen, V. Glezakou, R.J. Rousseau, and C. Skylaris. 2020. "Correction to Reconciling Work Functions and Adsorption Enthalpies for Implicit Solvent Models: A Pt (111)/Water Interface Case Study." Journal of Chemical Theory and Computation 16, no. 7:4755. PNNL-SA-153798. doi:10.1021/acs.jctc.0c00554
  • 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
  • Liu J., R.J. Cavagnaro, Z. Deng, Y. Shao, L. Kuo, M. Nguyen, and V. Glezakou. 2020. "Renewable Ammonia as An Energy Fuel for Ocean Exploration and Transportation." Marine Technology Society Journal 54, no. 6:126-136. PNNL-SA-154458. doi:10.4031/MTSJ.54.6.12
  • Lu J., D. Cantu Cantu, M. Nguyen, J. Li, V. Glezakou, and R.J. Rousseau. 2020. "Correction to Norm-conserving pseudopotentials and basis sets to explore Lanthanide chemistry in complex environments." Journal of Chemical Theory and Computation 16, no. 7:4754. PNNL-SA-153753. doi:10.1021/acs.jctc.0c00553
  • 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
  • Rod K.A., C.A. Fernandez, M. Nguyen, J.B. Gardiner, N.J. Huerta, V. Glezakou, and T. Varga, et al. 2020. "Polymer-cement composites with adhesion and re-adhesion (healing) to casing capability for geothermal wellbore applications." Cement and Concrete Composites 107. PNNL-SA-140589. doi:10.1016/j.cemconcomp.2019.103490
  • 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
  • Zhang J., E.T. Baxter, M. Nguyen, V. Prabhakaran, R.J. Rousseau, G.E. Johnson, and V. Glezakou. 2020. "Structure and Stability of the Ionic Liquid Clusters [EMIM]n[BF4]n+1- (n = 1 - 9): Implications for Electrochemical Separations." The Journal of Physical Chemistry Letters 11, no. 16:6844-6981. PNNL-SA-153510. doi:10.1021/acs.jpclett.0c01671
  • Zhang J., V. Glezakou, R.J. Rousseau, and M. Nguyen. 2020. "NWPEsSe: an Adaptive-Learning Global Optimization Algorithm for Nanosized Cluster Systems." Journal of Chemical Theory and Computation 16, no. 6:3947-3958. PNNL-SA-152324. doi:10.1021/acs.jctc.9b01107


  • 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
  • Doudin N.M., S.F. Yuk, M.D. Marcinkowski, M. Nguyen, J. Liu, Y. Wang, and Z. Novotny, et al. 2019. "Understanding Heterolytic H2 Cleavage and Water-Assisted Hydrogen Spillover on Fe3O4(001)-Supported Single Palladium Atoms." ACS Catalysis 9, no. 9:7876-7887. PNNL-SA-141193. doi:10.1021/acscatal.9b01425
  • Marcinkowski M.D., S.F. Yuk, N.M. Doudin, R.S. Smith, M. Nguyen, B.D. Kay, and V. Glezakou, et al. 2019. "Low Temperature Oxidation of Methanol to Formaldehyde on a Model Single-Atom Catalyst: Pd Atoms on Fe3O4(001)." ACS Catalysis 9, no. 12:10977-10982. PNNL-SA-146242. doi:10.1021/acscatal.9b03891
  • Nelson N.C., M. Nguyen, V. Glezakou, R.J. Rousseau, and J. Szanyi. 2019. "Carboxyl intermediate formation via an in situ-generated metastable active site during water-gas shift catalysis." Nature Catalysis 2, no. 10:916-924. PNNL-SA-141247. doi:10.1038/s41929-019-0343-2
  • Rod K.A., M. Nguyen, M. Elbakhshwan, S. Gill, B. Kutchko, T. Varga, and A.L. McKinney, et al. 2019. "Insights into the physical and chemical properties of a cement-polymer composite developed for geothermal wellbore applications." Cement and Concrete Composites 97. PNNL-SA-131466. doi:10.1016/j.cemconcomp.2018.12.022
  • Zheng J., X. Yu, M. Nguyen, D.B. Lao, Y. Zhu, F. Wang, and D.J. Heldebrant. 2019. "Assessing the Impacts of Dynamic Soft-Template Innate to Switchable Ionic Liquids on Nanoparticulate Green Rust Crystalline Structures." Chemical Communications 55, no. 75:11239-11242. PNNL-SA-144215. doi:10.1039/C9CC04581C


  • 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
  • Nguyen M., Z. Wang, K.A. Rod, M.I. Childers, C.A. Fernandez, P.K. Koech, and W.D. Bennett, et al. 2018. "Atomic origins of the self-healing function in cement-polymer composites." ACS Applied Materials & Interfaces 10, no. 3:3011-3019. PNNL-SA-130887. doi:10.1021/acsami.7b13309
  • Novotny Z., M. Nguyen, F.P. Netzer, V. Glezakou, R.J. Rousseau, and Z. Dohnalek. 2018. "Formation of Supported Graphene Oxide: Evidence for Enolate Species." Journal of the American Chemical Society 140, no. 15:5102-5109. PNNL-SA-127157. doi:10.1021/jacs.7b12791
  • Singh N., M. Nguyen, D. Cantu Cantu, B.L. Mehdi, N.D. Browning, J.L. Fulton, and J. Zheng, et al. 2018. "Carbon-supported Pt during aqueous phenol hydrogenation with and without applied electrical potential: X-ray absorption and theoretical studies of structure and adsorbates." Journal of Catalysis 368. PNNL-SA-136451. doi:10.1016/j.jcat.2018.09.021
  • Yu X., J. Yao, D.B. Lao, D.J. Heldebrant, Z. Zhu, D. Malhotra, and M. Nguyen, et al. 2018. "Mesoscopic Structure Facilitates Rapid CO2 Transport and Reactivity in CO2 Capture Solvents." The Journal of Physical Chemistry Letters 9, no. 19:5765-5771. PNNL-SA-129707. doi:10.1021/acs.jpclett.8b02231


  • Childers M.I., M. Nguyen, K.A. Rod, P.K. Koech, W. Um, J. Chun, and V. Glezakou, et al. 2017. "Polymer-Cement Composites with Self-Healing Ability for Geothermal and Fossil Energy Applications." Chemistry of Materials 29, no. 11:4708-4718. PNNL-SA-127162. doi:10.1021/acs.chemmater.7b00344
  • Nguyen M., R. Mu, D. Cantu Cantu, I.V. Lyubinetsky, V. Glezakou, Z. Dohnalek, and R.J. Rousseau. 2017. "Dynamics, stability, and adsorption states of water on oxidized RuO2(110)." Journal of Physical Chemistry 121, no. 34:18505-18/515. PNNL-SA-126877. doi:10.1021/acs.jpcc.7b03280