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Fundamental and Computational Sciences Directorate

Staff information

Anne Chaka

Geochemistry Team B
Computational Scientist

PNNL Publications



  • Lu Z., N.P. Smith, M.P. Prange, R.A. Bunker, J.L. Orrell, and A.M. Chaka. 2021. "Effect of interfacial structures on phonon transport across atomically precise Si/Al heterojunctions." Physical Review Materials 5, no. 8:086002. PNNL-SA-163751. doi:10.1103/PhysRevMaterials.5.086002
  • Sassi M., A.M. Chaka, and K.M. Rosso. 2021. "Ab Initio Thermodynamics Reveals the Nanocomposite Structure of Ferrihydrite." Communications Chemistry 4, no. 1:134. PNNL-SA-164602. doi:10.1038/s42004-021-00562-7


  • Hu Y., M. Vasiliu, S. Thanthiriwatte, V.E. Jackson, A.M. Chaka, and D.A. Dixon. 2020. "Thermodynamics of Metal Carbonates and Bicarbonates and Their Hydrates for Mg, Ca, Fe, and Cd Relevant to Mineral Energetics." Journal of Physical Chemistry A 124, no. 9:1829-1840. PNNL-SA-150219. doi:10.1021/acs.jpca.9b11741


  • Chaka A.M. 2019. "Quantifying the Impact of Magnesium on the Stability and Water Binding Energy of Hydrated Calcium Carbonates by ab initio Thermodynamics." Journal of Physical Chemistry A 123, no. 13:2908-2923. PNNL-SA-139647. doi:10.1021/acs.jpca.9b00180
  • Wood C.E., O. Qafoku, J.S. Loring, and A.M. Chaka. 2019. "Role of Fe(II) Content in Olivine Carbonation in Wet Supercritical CO2." Environmental Science & Technology Letters 6, no. 10:592-599. PNNL-SA-146347. doi:10.1021/acs.estlett.9b00496


  • Ilton E.S., Y. Du, J. Stubbs, P. Eng, A.M. Chaka, J.R. Bargar, and J.R. Bargar, et al. 2017. "Quantifying Small Changes in Uranium Oxidation States Using XPS of a Shallow Core Level." Physical Chemistry Chemical Physics 19, no. 45:30473-30480. PNNL-SA-128608. doi:10.1039/c7cp05805e
  • Stubbs J., C.A. Biwer, A.M. Chaka, E.S. Ilton, Y. Du, J. Bargar, and P. Eng. 2017. "Oxidative Corrosion of the UO2 (001) Surface by Nonclassical Diffusion." Langmuir 33, no. 46:13189-13196. PNNL-SA-130086. doi:10.1021/acs.langmuir.7b02800


  • Chaka A.M., A.R. Felmy, and O. Qafoku. 2016. "Ab initio thermodynamics of magnesium carbonates and hydrates in water-saturated supercritical CO2 and CO2-rich regions." Chemical Geology 434. PNNL-SA-117665. doi:10.1016/j.chemgeo.2016.04.005


  • Ilton E.S., T.C. Droubay, A.M. Chaka, L. Kovarik, T. Varga, B.W. Arey, and S.N. Kerisit. 2015. "Epitaxial single-crystal thin films of MnxTi1-xO2-d grown on (rutile)TiO2 substrates with pulsed laser deposition: Experiment and theory." Surface Science 632. PNNL-SA-102453. doi:10.1016/j.susc.2014.10.013
  • Stubbs J., A.M. Chaka, E.S. Ilton, C.A. Biwer, M.H. Engelhard, J.R. Bargar, and J.R. Bargar, et al. 2015. "UO2 oxidative corrosion by non-classical diffusion." Physical Review Letters 114, no. 24:246103. PNNL-SA-108810. doi:10.1103/PhysRevLett.114.246103


  • Chaka A.M., and A.R. Felmy. 2014. "Ab Initio Thermodynamic Model for Magnesium Carbonates and Hydrates." Journal of Physical Chemistry A 118, no. 35:7469-7488. PNNL-SA-101712. doi:10.1021/jp500271n
  • Kerisit S.N., A.M. Chaka, T.C. Droubay, and E.S. Ilton. 2014. "Shell Model for Atomistic Simulation of Lithium Diffusion in Mixed Mn/Ti Oxides." Journal of Physical Chemistry C 118, no. 42:24231-24239. PNNL-SA-102922. doi:10.1021/jp506025k

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