Publications

P. Xiao, C. A. Orme, S. R. Qiu, T. A. Pham, S. Cho, M. Bagge-Hansen, and B. C. Wood, "Atomic-scale understanding of oxide growth and dissolution kinetics of Ni/Cr alloys", (Submitted).

H. Kwon, T. Hsu, W. Sun, W. Jeong, F. Aydin, J. Chapman, X. Chen, M. R. Carbone, D. Lu, F. Zhou, and T. A. Pham, "Spectroscopy-Guided Discovery of Three-Dimensional Structures of Disordered Materials with Diffusion Models", (Submitted).

M. F. C. Andrade, S. Li, T. A. Pham, S. A. Akhade, and S. H. Pang, Machine Learning Demonstrates the Impact of Proton Transfer and Solvent Dynamics on CO2 Capture in Liquid Ammonia, Chem. Sci. (2024).

M. Berrens, A. Kundu, M. F. C. Andrade, T. A. Pham, G. Galli, and D. Donadio, Nuclear Quantum Effects on the Electronic Structure of Water and Ice, J. Phys. Chem. Lett. (2024).

M. F. C. Andrade, N. Aluru, and T. A. Pham, Non-linear effects of hydrophobic confinement on the electronic structures and dielectric response of water, J. Phys. Chem. Lett. (2024).

B. Chen, A. J. E. Rowberg, T. A. Pham, T. Ogitsu, P. V. Kamat, and S. Ptasinska, Reactivity of Sulfur Vacancy-rich MoS2 to Water Dissociation, J. Phys. Chem. C. (2024).

H. Kwon, M. F. C. Andrade, S. Ardo, D. Esposito, T. A. Pham, and T. Ogitsu, Confinement Effects on Proton Transfer in TiO2 Nanopores from Deep Potential Molecular Dynamics Simulations, ACS Appl. Mater. Interfaces 16, 31687 (2024).

W. D. H. Stinson, R. S. Stinson, J. Jin, Z. Chen, M. Xu, F. Aydin, Y. Wang, M. F. C. Andrade, X. Pan, T. A. Pham, K. E. Hurst, T. Ogitsu, S. Ardo, and D. V. Esposito, Probing the Actives Sites of Oxide Encapsulated Electrocatalysts with Controllable Oxygen Evolution Selectivity, EES Catalysis (2024).

W. Jeong, W. Sun, M. F. C. Andrade, L. F. Wan, Trevor M. Willey, M. H. Nielsen, and T. A. Pham, Integrating Machine Learning Potential and X-ray Absorption Spectroscopy for Predicting Chemical Speciation of Disordered Carbon Nitrides, Chem. Mat. 36, 4144 (2024).

J. Qi, T. W. Ko, B. C. Wood, T. A. Pham, and S. P. Ong, Robust Training of Machine Learning Interatomic Potentials with Dimensionality Reduction and Stratified Sampling, npj Computational Materials 10, 43 (2024).

D. Schwalbe-Koda, D. E. Widdownson, T. A. Pham, and V. A. Kurlin, Inorganic synthesis-structure maps in zeolites with machine learning and crystallographic distances, Ditital Discovery 2, 1911 (2023).

Z. Zhou, E. Kan, K. Deng, T. Ogitsu, T. A. Pham, and C. Zhan, Synergic effects of surface chemistry and applied potentials on the kinetics of the electrocatalytic oxygen evolution reaction in IrO2, ACS Applied Energy Materials 6, 11963 (2023).

H. Kwon, W. Sun, T. Hsu, W. Jeong, F. Aydin, S. Sharma, F. Meng, M. R. Carbone, X. Chen, D. Lu, L. F. Wan, M. H. Nielsen, and T. A. Pham, Harnessing Neural Networks for Elucidating X-Ray Absorption Structure-Spectrum Relationships in Amorphous Carbon, J. Phys. Chem. C 127, 16473 (2023).

M. F. C. Andrade, and T. A. Pham, Probing Confinement Effects on the Infrared Spectra of Water with Deep Potential Molecular Dynamics Simulations, J. Phys. Chem. Lett. 14, 5560 (2023).

F. Aydin, Marcos F. Calegari Andrade, R. S. Stinson, A. Zagalskaya, D. Schwalbe-Koda, Z. Chen, S. Sharma, A. Maiti, D. V. Esposito, S. Ardo, T. A. Pham, and T. Ogitsu, Mechanistic Insights on Permeation of Water over Iron Cations in Nanoporous Silicon Oxide Films for Selective H2 and O2 Evolution, ACS Applied Materials & Interfaces, 15, 17814 (2023).

X. Zhang, B. C. Wood, A. J. E. Rowberg, T. A. Pham, T. Ogitsu, J. Kapaldo, and S. Ptasinska, Kinetically versus Thermodynamically Controlled Factors Governing Elementary Pathways of GaP(111) Surface Oxidation, Journal of Power Sources 560, 232663 (2023).

K. Kim, A. Zagalskaya, J. L. Ng, J. Hong, V. Alexandrov, T. A. Pham, X. Su, Electrochemically-mediated reactive separation of nitrate to ammonia through bifunctional redox-electrodes, Nat. Comm. 14, 823 (2023).

N. Aluru, F. Aydin, M. Z. Bazant, D. Blankschtein, J. P. Souza, M. Elimelech, S. Faucher, J. T. Fourkas, M. Kuehne, H. Li, Z. Li, A. Majumdar, J. Martis, R. P. Misra, A. Noy, T. A. Pham, H. Qu, A. Rayabharam, M. A. Reed, C. L. Ritt, E. Schwegler, Z. Siwy, M. S. Strano, Y. Wang, C. Zhan, and Z. Zhang, Fluids and Electrolytes under Confinement in Single-Digit Nanopores, Chem. Rev. 123, 2737 (2023).

S. Sharma, A. Zagalskaya, S. E. Weitzner, L. Eggart, S. Cho, T. Hsu, X. Chen, V. Alexandrov, C. A. Orme, T. A. Pham, and B. C. Wood, Metal Dissolution from First Principles: Energetics, Charge Transfer and Potential Effects, Electrochimica Acta 437, 141443, (2023) .

Y. Zhu et al., Hydriding of titanium: Recent trends and perspectives in advanced characterization and multiscale modeling, Current Opinion in Solid State & Materials Science (2022).

J. W. Polster, F. Aydin, P. D. Souza, M. Z. Bazant, T. A. Pham, Z. S. Siwy, Rectified and Salt Concentration Dependent Wetting of Hydrophobic Nanopores, J. Am. Chem. Soc. 144, 11693 (2022).

T. Hsu, T. A. Pham, N. Keilbart, S. Weitzner, J. Chapman, P. Xiao, S. R. Qiu, X. Chen, and B. C. Wood, Efficient, Interpretable Graph Neural Network Representation for Angle-dependent Properties and its Application to Optical Spectroscopy, npj Computational Materials 8, 151 (2022) .

S. E. Weitzner, T. A. Pham, and E. Meshot, Theory-augmented informatics of ionic liquid electrolytes for co-design with nanoporous electrode materials, Nanoscale (2022).

Y. Xiao, S. Vanka, T. A. Pham, W. J. Dong, Y. Sun, X. Liu, I. A. Navid, J. Varley, H. Hajibabaei, T. W. Hamann, T. Ogitsu, and Z. Mi, Crystallographic Effects of GaN Nanostructures in Photoelectrochemical Reaction, Nano Letters (2022). 

J. C. Fornaciari, L. Weng, S. Alia, C. Zhan, T. A. Pham, A. T. Bell, T. Ogitsu, N. Danilovic, A. Z. Weber, Mechanistic Understanding of pH Effects on the Oxygen Evolution Reaction, Electrochimica Acta 405, 139810 (2022).

C. L. Ritt, M. Liu, T. A. Pham, R. Epsztein, H. Kulik, M. Elimelech, Machine learning enables the discovery of key ion selectivity mechanisms in polymeric membranes with sub-nanometer pores, Sci. Adv. 8, eabl5771 (2022).

W. Chen, J. Gu, Q. Liu, M. Yang, C. Zhan, X. Zang, T. A. Pham, G. Liu, W. Zhang, D. Zhang, B. Dunn, Y. M. Wang, Two-dimensional quantum sheet films with sub-1.2 nm channels for ultra-high-rate electrochemical capacitance, Nature Nanotechnology 17, 153 (2022).

S. E. Weitzner, T. A. Pham, C. A. Orme, S. R. Qiu, B. C. Wood, Beyond thermodynamics: Assessing dynamical softness of hydrated ions from first principles, J. Phys. Chem. Lett.  12, 11980 (2021).

T. J. Smart, H. Takenaka, T. A. Pham, L. Z. Tan, J. Z. Zhang, T. Ogitsu, and Y. Ping, Enhancing Defect Tolerance with Ligands at the Surface of Lead Halide Perovskites, J. Phys. Chem. Lett. 12, 6299 (2021).

S. Sen-Britain, N. Keilbart, K. Kweon, T. A. Pham, C. Orme, B. C. Wood, A. J. Nelson, Transformations of Ti-5Al-5V-5Cr-3Mo powders due to recycling in laser powder bed fusion: A surface analytical approach, Appl. Surf. Sci. 564, 150433 (2021).

D. I. Oyarzun, C. Zhan, M. R. Ceron, H. A. Kuo, S. A. Hawks, C. K. Loeb, F. Aydin, T. A. Pham, M. Stadermann, and P. G. Campbell, Unravelling the ion adsorption kinetics in microporous carbon electrodes: A multi-scale quantum-continuum simulation and experimental approach, ACS Appl. Mater. Interfaces 13, 23567 (2021). 

C. Zhan, Y. Sun, F. Aydin, M. Y. M. Wang, T. A. Pham, Confinement effects on the solvation structure of solvated alkali metal cations in the 1T-MoS2 channel: A First-principles study,  J. Chem. Phys. 154, 164706 (2021).

G. Zeng, T. A. Pham, S. Vanka, G. Liu, C. Song, J. K. Cooper, Z. Mi, T. Ogitsu, and F. M. Toma, Development of a Photoelectrochemical Self-Improving Si/GaN Photocathode for Efficient and Durable H2 Production, Nature Materials 20, 1130 (2021).

F. Aydin, A. Moradzadeh, C. Bilodeau, E. Y. Lau, E. Schwegler, N. R. Aluru, and T. A. Pham, Ion Solvation and Transport in Narrow Carbon Nanotubes: Effects of Polarizability, Cation-pi Interaction and Confinement, J. Chem. Theory Comput. 17, 1596 (2021). 

S. F. Buchsbaum, M. L. Jue, A. Sawvel, C. Chen, E. R. Meshot, S. J. Park, M. Wood, K. J. Wu, C. L. Bilodeau, F. Aydin, T. A. Pham, E. Y. Lau, F. Fornasiero, Fast Permeation of Small Ions in Carbon Nanotubes, Advances Science 8, 2001802 (2021). 

X. Zhou, Z. Wang, R. Epsztein, C. Zhan, W. Li, J. Fortner, T. A. Pham, J. Kim, and M. Elimelech, Intra-pore Energy Barriers Govern the Selectivity of Desalination Membranes, Science Advances 6, eabd9045 (2020).

F. Aydin, M. Cerón, S. A. Hawks, D. I. Oyarzun, C. Zhan, T. A. Pham, M. Stadermann, and P. Campbell, Selectivity of Nitrate and Chloride Ions in Microporous Carbons: The Role of Anisotropic Hydration and Applied Potentials, Nanoscale 12, 20292 (2020). 

T. A. Pham, K. E. Kweon, A. Samanta, M. Ong, V. Lordi, and J. Pask, Intercalation of Lithium into Graphite: Insights from First-Principles Simulations, J. Phys. Chem. C 124, 21985 (2020).

Y. Li, Z. Li, F. Aydin, J. Quan, X. Chen, Y. Yao, C. Zhan, Y. Chen, T. A. Pham, and A. Noy, Water-Ion Permselectivity of Narrow Diameter Carbon Nanotubes, Science Advances 6, eaba9966 (2020).

C. Zhan, F. Aydin, E. Schwegler, A. Noy, and T. A. Pham, Understanding Cation Selectivity in Carbon Nanopores with Hybrid First-Principles/Continuum Simulations: Implications for Water Desalination and Separation Technologies, ACS Applied Nano Materials 3, 9740 (2020).

M. Cerón, F. Aydin, S. A. Hawks, D. I. Oyarzun, C. K. Loeb, A. Deinhart, C. Zhan, T. A. Pham, M. Stadermann, and P. Campbell, Cation Selectivity in Capacitive Deionization: Elucidating the Role of Pore Size, Electrode Potential and Ion Dehydration, ACS Appl. Mater. Interfaces 12, 42644 (2020).

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, E. R. Meshot, Structural anomalies and electronic properties of an ionic liquid under nanoscale confinement, J. Phys. Chem. Lett. 11, 6150 (2020). 

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).

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).

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).

X. Zhang, T. A. Pham, B. C. Wood, T. Ogitsu, and S. Ptasinska, Modulation of Oxygen Bridges on OH-terminated InP (001) Surface under Near Ambient Conditions, J. Phys. Chem. C, 124, 3196 (2020).

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).

X. Zhang, T. Ogitsu, B. C. Wood, T. A. Pham, and S. Ptasinska, Oxidation Induced Polymerization of InP Surface and Implications for Optoelectronic Applications, J. Phys. Chem. C, 123, 30893 (2019).

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).

H. Zeng, V. F. Rozsa, N. X. Nie, J. Z. Zhang, T. A. Pham, G. Galli, 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).

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. Mat., Rapid Communication 3, 102401(R) (2019).

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).

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, 28818 (2019) (Cover Article).

S. Hawks, M. Cerón, T. A. Pham, C. Zhan, C. Loeb, D. Mew, A. Deinhart, B. 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).

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, 21309 (2019) (Cover Article).

T. A. Pham, Ab-initio simulations of liquid electrolytes for energy conversion and storage, Int. J. Quantum Chem., 414, e25795 (2019) (Cover Article). 

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).

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, 36860 (2018).

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).

A. Gaiduk, T. A. Pham, M. Govoni, F. Paesani and G. Galli, Electron Affinity of Liquid Water, Nature Communications 9, 247 (2018).

T. A. Pham, X. Zhang, B. C. Wood, S. Ptasinska and T. Ogitsu, Integrating Ab Initio Simulations and X-ray Photoelectron Spectroscopy: Towards A Realistic Description of Oxidized Solid/Liquid Interfaces, J. Phys. Chem. Lett. 9, 194 (2018).

T. A. Pham, K.E. Kweon, A. Samanta, V. Lordi and J. Pask, Solvation and Dynamics of Sodium and Potassium in Ethylene Carbonate from Ab Initio Molecular Dynamics Simulations, J. Phys. Chem. C., 121, 21913 (2017)

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).

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, 1603210 (2017).

T. A. Pham, Y. Ping and G. Galli, Modeling Heterogeneous Interfaces for Solar Water Splitting, Nature Materials 16, 401, (2017).

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).

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).

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).

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).

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).

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).

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).

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).

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).

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).

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).

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).

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)

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)

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).

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)

T. A. Pham, R. Gebauer and S. Scandolo, Magnetism and Vibrations in the phase epsilon of Oxygen, Solid State Communications 149, 160 (2009)

T. A. Pham, V. Hung Nguyen and V. Lien Nguyen, Phonon-assisted tunneling and shot noise in double barrier structures in a longitudinal magnetic field, Phys. Lett. A, 372, 4947 (2008)

V. Hung Nguyen, V. Lien Nguyen and T. A. Pham, Current and shot noise in double barrier resonant tunneling structures in a longitudinal magnetic field, Phys. Rev. B, 76, 235326 (2007)

H. Nam Nguyen, T. A. Pham and V. Hung Nguyen, Current and shot noise in 1D-arrays of quantum dots, Communication In Physics 16, 193 (2006).