Thiago J. Pinheiro dos Santos
Thiago J. Pinheiro dos Santos
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Postdoctoral Research Associate - Computational Chemist
Oak Ridge National Laboratory (ORNL)
1 Bethel Valley Road Oak Ridge, TN 37830
About me: I am a Postdoctoral Research Associate in Computational Chemistry at Oak Ridge National Laboratory (ORNL), working in the Chemical Separations Group within the Physical Sciences Directorate. I hold a Ph.D. in Chemical and Biomolecular Engineering from Rice University, an M.S. and B.S. in Chemical Engineering from the Federal University of Rio de Janeiro (UFRJ), and an A.S. in Chemistry from the Federal Institute of Rio de Janeiro (IFRJ). My research interests include thermodynamics, statistical mechanical theory, classical and quantum computational simulations, and statistical data analysis. Among various fellowships and awards, I was most recently honored with the Riki Kobayashi Fellowship and the Ken Kennedy Institute Fellowship.
EDUCATION
EDUCATION
Ph.D., Chemical and Biomolecular Engineering, Rice University (TX,USA)
M.S., Chemical and Biochemical Process Engineering, Federal University of Rio de Janeiro (UFRJ, Brazil)
B.S., Chemical Engineering, Federal University of Rio de Janeiro (UFRJ, Brazil)
A.S., Chemistry, Federal Institute of Rio de Janeiro (IFRJ, Brazil)
PUBLICATIONS
PUBLICATIONS
T. J. Pinheiro dos Santos, C. C. Fraenza, G. A. L. Souza, E. Pelegano-Titmuss, D. Asthagiri, S. G.~Greenbaum, W. G. Chapman, and P. M. Singer. Molecular-Level Insights into the NMR Relaxivity of Gadobutrol using Quantum and Classical Molecular Simulations. Chemical & Biomedical Imaging Journal (accepted). [link]
A. Valiya Parambathu, T. J. Pinheiro dos Santos, W. G. Chapman, G J. Hirasaki, D. Asthagiri, and P M. Singer. Molecular Modes Elucidate the Nuclear Magnetic Resonance Relaxation of Viscous Fluid. The Journal of Physical Chemistry B, 128, 8017-8028 (2024). [link]
T. J. Pinheiro dos Santos, B. Orcan-Ekmekci, W. G. Chapman, P. M. Singer, and D. Asthagiri. Theory and modeling of molecular modes in the NMR relaxation of fluids. The Journal of Chemical Physics, 160, 064108 (2024). [link]
T. J. Pinheiro dos Santos, A. Valiya Parambathu, C. C. Fraenza, C. Walsh, S. G. Greenbaum, W. G. Chapman, D. Asthagiri, and P. M. Singer. Thermal and concentration effects on {1}H NMR relaxation of Gd{3+}-aqua using MD simulations and measurements. Physical Chemistry Chemical Physics, 24, 27964-27975 (2022). [link]
A. M. Luz, T. J. Pinheiro dos Santos, G. D. Barbosa, C. L. M. Carmargo, and F. W. Tavares. A molecular study on the behavior of polyethoxylated alkyl ethers surfactants in a water/n-alkane interface. Colloids and Surfaces A, 650, 129627 (2022). [link]
T. J. Pinheiro dos Santos (co-first author), A. Valiya Parambathu, W. G. Chapman, and D. Asthagiri. Comment on ``Calculation of Solid–Fluid Interfacial Free Energy with Consideration of Solid Deformation by Molecular Dynamics”. The Journal of Physical Chemistry A, 126, 1782-1783 (2022) [link]
P. M. Singer, A. Valiya Parambathu, T. J. Pinheiro dos Santos, Y. Liu, L. B. Alemany, G. J. Hirasaki, W. G. Chapman, and D. Asthagiri. Predicting {1}H NMR relaxation in Gd{+3}-aqua using molecular dynamics simulations. Physical Chemistry Chemical Physics, 23, 20974-20984 (2021). [link]
T. J. Pinheiro dos Santos, C. R. A. Abreu, and F. W. Tavares. Fick diffusion coefficients via molecular dynamics: An alternative approach in the Fourier domain. Journal of Molecular Liquids, 329, 115460 (2021). [link]
T. J. Pinheiro dos Santos, C. R. A. Abreu, B. A. C. Horta, and F. W. Tavares. Self-diffusion coefficients of methane/n-hexane mixtures at high pressures: An evaluation of the finite-size effect and a comparison of force fields. The Journal of Supercritical Fluids, 155, 104639 (2020). [link]
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