Research Interests

Anh Pham’s research interests lie in the integration of atomistic simulation, high performance computing, and data science for predicting properties of functional materials under non-equilibrium conditions. A particular focus is the development of approaches for bridging simulation methods across broad scales, and for accelerating theory-experiment feedback. Primary topics of interest include energy conversion and storage, degradation and corrosion science, and chemical separation.

Dr. Pham currently serves as a Thrust-lead of the Center for Enhanced Nanofluidic Transport, an Energy Frontier Research Center that aims to establish the scientific foundation for developing transformative molecular separation technologies. He also co-leads the crosscutting modeling and simulation activities for the HydroGEN—a hydrogen production consortium in the DOE Hydrogen & Fuel Cell Technologies Office. Within LLNL, he currently serves as the thrust lead for degradation science in the PLS Strategic Science Engagement Office (SSEO), as well as the lead for degradation science and sustainable materials of the Laboratory for Energy Applications for the Future (LEAF) Center. In this role, he coordinates cross-division and cross-directorate efforts to understand, predict and mitigate degradation of our nation’s infrastructure for energy production and delivery. He is also a Deputy Group Leader of the Quantum Simulations Group.

Dr. Pham has served as Director/co-Director of the Summer Institute on Computational Materials Science and Chemistry (CCMS), a two-month summer school and mentorship program for graduate students at LLNL, since 2017.

Ph.D., Physical Chemistry, University of California at Davis, 2014

M.Sc., Condensed Matter Physics, Abdus Salam International Center for Theoretical Physics, 2008

B.S., Physics, Hanoi National University of Education, Vietnam, 2006

Google Scholar Profile

1. T. A. Pham, R. M. Coulthard, M. Zobel, A. Maiti, S. F. Buchsbaum, C. Loeb, P. G. Campbell, D. L. Plata, B. C. Wood, F. Fornasiero, and E. R. Meshot, Structural Anomalies and Electronic Properties of an Ionic Liquid under Nanoscale Confinement, J. Phys. Chem. Lett. (2020).
2. Z. Li, Y. Li, Y. Yao, F. Aydin, C. Zhan, Y. Chen, M. Elimelech, T. A. Pham, and A. Noy, Strong differential monovalent anion selectivity in narrow diameter carbon nanotube porins, ACS Nano 14, 6269 (2020). Highlight: Membrane nanopore transport gets picky
3. J. W. Polster, E. T. Acar, F. Aydin, C. Zhan, T. A. Pham, and Z. S. Siwy, Gating of Hydrophobic Nanopores with Large Anions, ACS Nano 14, 4306 (2020). Highlight: Controlling ion transport for energy, environment
4. V. Rozsa, T. A. Pham, and G. Galli, Molecular polarizabilities as fingerprints of perturbations to water by ions and confinement, J. Chem. Phys, 152, 124501 (2020). Highlight: Nanoconfinement of salty water results in complex effects
5. X. Zhang, T. A. Pham, T. Ogitsu, B. C. Wood, and S. Ptasinskas, Modulation of Surface Bonding Topology: Oxygen Bridges on OH-Terminated InP (001), J. Phys. Chem. C, 124, 3196 (2020).
6. F. Aydin, C. Zhan, C. Ritt, R. Epsztein, M. Elimelech, E. Schwegler, and T. A. Pham, Similarities and Differences between Potassium and Ammonium Ions in Liquid Water: A First-Principles Study, Phys. Chem. Chem. Phys. 22, 2540 (2020).
7. X. Zhang, T. Ogitsu, B. C. Wood, T. A. Pham, and S. Ptasinskas, Oxidation-Induced Polymerization of InP Surface and Implications for Optoelectronic Applications, J. Phys. Chem. C, 123, 30893 (2019).
8. S. Vanka, K. Sun, G. Zeng, T. A. Pham, F. Toma, T. Ogitsu, and Z. Mi, Long-Term Stability Studies of a Semiconductor Photoelectrode Protected by Gallium Nitride Nanostructures, J. Mater. Chem. A, 7, 27612 (2019).
9. H. Zeng, V. F. Rozsa, N. X. Nie, J. Z. Zhang, T. A. Pham, G. Galli, and N. Dauphas, Ab Initio Calculation of Equilibrium Isotopic Fractionations of Potassium and Rubidium in Minerals and Aqueous Fluids, ACS Earth Space Chem. 3, 2601 (2019).
10. C. Zhan, M. Cerón, S. Hawks, M. Otani, B. Wood, T. A. Pham, M. Stadermann, and P. Campbell, Specific Ion Effects at Graphitic Interfaces, Nature Communications, 10, 4858 (2019). Highlight: Size matters in ion selectivity and energy storage
11. T. Smart, T. A. Pham, Y. Ping, and T. Ogitsu, Optical Absorption Induced by Small Polaron Formation in Transition Metal Oxides-The Case of Co3O4, Phys. Rev. Mater 3, 102401(R) (2019).
12. M. Cerón, C. Zhan, P. Campbell, M. Freyman, C. Santoyo, L. Echegoyen, B. Wood, J. Biener, T. A. Pham and M. Biener, Integration of Fullerene Electron-Acceptors in 3D Graphene Networks: Enhanced Charge Transfer and Stability Through Molecular Design, ACS Appl. Mater. Interfaces, 11, 32 (2019) (Cover Article).
13. S. Hawks, M. Cerón, D. I. Oyarzun, T. A. Pham, C. Zhan, C. Loeb, D. Mew, A. Deinhart, B. C. Wood, J. Santiago, M. Stadermann, and P. Campbell, Using Ultramicroporous Carbon for the Selective Removal of Nitrate with Capacitive Deionization, Environ. Sci. Technol, 53, 10863 (2019) (Cover Article). Highlight: Freshening up contaminated water
14. S. Faucher, N. Aluru, M. Bazant, D. Blankschtein, J. Cumings, M. Elimelech, J. T. Fourkas, H. Kulik, A. Majumdar, C. Martin, T. A. Pham, E. Schwegler, A. Noy, M. Reed, Z. Siwy, Y. Wang, and M. Strano, Critical Knowledge Gaps in Mass Transport Through Single-Digit Nanopores: A Review and Perspective, J. Phys. Chem. C, 123, 35 (2019) (Cover Article). Highlight: Use of nanopores could lead to cleaner water
15. T. A. Pham, Ab-initio simulations of liquid electrolytes for energy conversion and storage, Int. J. Quantum Chem., 119, e25795 (2019) (Cover Article, Invited Review).
16. T. A. Pham, A. Samanta, M. Ong, K. E. Kweon, V. Lordi and J. Pask, Intercalation of Lithium into Graphite: Effects of Surface Chemical Composition from First-Principles Simulations, ChemRxiv.
17. T. A. Pham, C. Horwood, A. Maiti, V. Peters, T. Bunn, and M. Stadermann, Solvation Properties of Silver and Copper Ions in a Room Temperature Ionic Liquid: A First-Principles Study, J. Phys. Chem. B 122, 12139 (2018).
18. C. Zhan, T. A. Pham, M. Otani, D. Jiang, M. R. Ceron, P. G. Campbell, V. Vedharathinam, J. Biener, B. C. Wood, and M. Biener, Origins and Implications of Interfacial Capacitance Enhancements in C60-Modified Graphene Supercapacitors, ACS Appl. Mater. Interfaces, 10, pp 36860 (2018).
19. R. H. Tunuguntla, Y. Zhang, R. Y. Henley, Yun-Chiao Yao, T. A. Pham, M. Wanunu, and A. Noy, Response to Comment on “Enhanced water permeability and tunable ion selectivity in subnanometer carbon nanotube porins”, Science 359 (6383), eaaq1241 (2018).
20. A. Gaiduk, T. A. Pham, M. Govoni, F. Paesani and G. Galli, Electron Affinity of Liquid Water, Nature Communications 9, 247 (2018). Highlight: Electrons in the water; The early life of an electron in water; Technology.org; Phys.org; Chem Europe; Science Newsline; EurekAlert
21. T. A. Pham, X. Zhang, B. C. Wood, D. Prendergast, S. Ptasinska and T. Ogitsu, Integrating Ab Initio Simulations and X-ray Spectroscopy: Towards A Realistic Description of Oxidized Solid/Liquid Interfaces, J. Phys. Chem. Lett., 9, 194 (2018). Highlight: Looking to the sun to create hydrogen fue; Technology.org; Phys.org
22. T. A. Pham, K. E. Kweon, A. Samanta, V. Lordi and J. Pask, Solvation and Dynamics of Sodium and Potassium in the Ethylene Carbonate Electrolyte from Ab Initio Molecular Dynamics Simulations, J. Phys. Chem. C, 121, 21913 (2017).
23. R. H. Tunuguntla, R. Y. Henley, Yun-Chiao Yao, T. A. Pham, M. Wanunu, and A. Noy, Enhanced Water Permeability and Tunable Ion Selectivity in Subnanometer Carbon Nanotube Porins, Science, 357, 792 (2017). Highlight: Carbon nanotubes worth their salt; C&EN; Phys.org; TheVerge; NanoWerk; RDMag; ScienceNewsline
24. T. A. Pham, M. Govoni, R. Seidel, S. Bradforth, E. Schwegler and G. Galli, Electronic Structure of Aqueous Solutions: Bridging the Gap Between Theory and Experiments, Science Advances, 3, e1603210 (2017). Highlight: Lab scientists explore electronic properties of liquid electrolytes for energy technologie; Technology.org; Phys.org
25. T. A. Pham, Y. Ping and G. Galli, Modeling Heterogeneous Interfaces for Solar Water Splitting, Nature Materials, 16, 401 (2017). Highlight: Carbon-free energy from solar water splitting; Technology.org; Phys.org; NanoTechnologyWorld; DailyEnergyInsider; University of Chicago
26. T. A. Pham, T. Ogitsu, E. Y. Lau and E. Schwegler, Structure and dynamics of aqueous solutions from PBE-based first-principles molecular dynamics simulations, J. Chem. Phys, 145, 154501 (2016).
27. T. A. Pham, S. M. Mortuza, B. C. Wood, E. Y. Lau, T. Ogitsu, S. Buchsbaum, Z. S. Siwy, F. Fornasiero, and E. Schwegler, Salt Solutions in Carbon Nanotubes: The Role of Cation-pi Interactions, J. Phys. Chem. C, 120, 7332 (2016).
28. D. Opalka, T. A. Pham, G. Galli and M. Sprik, Electronic Energy Levels and Band Alignment for Aqueous Phenol and Phenolate from First-Principles, J. Phys. Chem. B, 119, 9651 (2015).
29. D. V. Esposito, J. B. Baxter, J. John, N. S. Lewis, T. P. Moffat, T. Ogitsu,G. D. O’Neil, T. A. Pham, A. A. Talin, J. M.Velazquez, B. C. Wood, Methods of Photoelectrode Characterization with High Spatial and Temporal Resolution, Energy Environ. Sci., 8, 2863 (2015).
30. T. A. Pham, D. Lee, E. Schwegler and G. Galli, Interfacial effects on the band edges of functionalized Si surfaces in liquid water, J. Am. Chem. Soc. 136, 17071 (2014).
31. D. Opalka, T. A. Pham, M. Sprik and G. Galli, The ionization potential of aqueous hydroxide computed using many-body perturbation theory, J. Chem. Phys. 141, 034501 (2014).
32. P. Huang, T. A. Pham, G. Galli and E. Schwegler, Alumina(0001)/Water Interface: Structural Properties and Infrared Spectra from First-Principles Molecular Dynamics Simulations, J. Phys. Chem. C 118, 8944 (2014).
33. T. A. Pham, C. Zhang, E. Schwegler and G. Galli, Probing the electronic structure of liquid water with many-body perturbation theory, Phys. Rev. B: Rapid Comm. 89, 060202(R) (2014).
34. T. A. Pham, T. Li, Huy-Viet Nguyen, S. Shankar, F. Gygi and G. Galli, Band offset and dielectric properties of the amorphous Si3N4/Si(001) interface: a first-principles study, Appl. Phys. Lett. 102, 241603 (2013).
35. C. Zhang, T. A. Pham, F. Gygi and G. Galli, Electronic structure of the solvated chloride anion from first principles molecular dynamics, J. Chem. Phys. 138, 181102 (2013).
36. T. A. Pham, Huy-Viet Nguyen, D. Rocca and G. Galli, GW calculations using the spectral decomposition of the dielectric matrix: Verification, validation, and comparison of methods, Phys. Rev. B 87, 155148 (2013).
37. A. Kaur, E. R. Ylvisaker, D. Lu, T. A. Pham, G. Galli and W. E. Pickett, Spectral representation analysis of dielectric screening in solids and molecules, Phys. Rev. B 87, 155144 (2013).
38. T. A. Pham, P. Huang, E. Schwegler and G. Galli, First-Principles Study of the Infrared Spectra of the Ice Ih (0001) Surface, J. Phys. Chem. A 116, 9255 (2012).
39. Huy-Viet Nguyen, T. A. Pham, D. Rocca and G. Galli, Improving accuracy and efficiency of calculations of photoemission spectra within many-body perturbation theory, Phys. Rev. B: Rapid Comm. 85, 081101(R) (2012).
40. T. A. Pham, T. Li, S. Shankar, F. Gygi and G. Galli, Microscopic modeling of the dielectric properties of silicon nitride, Phys. Rev. B, 84, 045308 (2011).
41. T. A. Pham, T. Li, S. Shankar, F. Gygi and G. Galli, First principles investigations of the dielectric properties of crystalline and amorphous Silicon Nitride thin films, Appl. Phys. Lett. 96, 062902 (2010).
42. T. A. Pham, R. Gebauer and S. Scandolo, Magnetism and Vibrations in the phase epsilon of Oxygen, Solid State Communications 149, 160 (2009).

• Scialog Fellow in Sustainable Minerals, Metals, and Materials; Research Corporation for Science Advancement, 2024.
• ACS Early-Career and Emerging Researchers in Physical Chemistry, 2023.
• Early and Mid-Career Recognition Award, LLNL, 2022.
• Directorate Award for Excellence in Publication, Physical and Life Sciences, LLNL, 2021.
• Deputy Director for Science and Technology Excellence in Publication Awards, 2018.
• LLNL Outstanding Mentor Award, 2018.
• Physical & Life Sciences Best Poster Awards, 2017.
• PCTC Postdoctoral Fellowship, 2017.
• Lawrence Fellow, Lawrence Livermore National Laboratory, 2014-2017.
• Outstanding Chemistry Dissertation Award, University of California Davis, 2014.
• Lawrence Scholar, Lawrence Livermore National Laboratory, 2011-2014.