Publications
Water-Free Titania–Bronze Thin Films with Superfast Lithium-Ion Transport." Advanced Materials 26 (2014): 7365-7370.
"Vacancy mediated substitutional diffusion in binary crystalline solids." Progress in Materials Science 55 (2010): 61-105.
"Vacancies in ordered and disordered binary alloys treated with the cluster expansion." Physical Review B 71 (2005): 054102.
"A unified description of ordering in HCP Mg-RE alloys." Acta Materialia 124 (2017): 620-632.
"Understanding the interactions between interstitial and substitutional solutes in refractory alloys: The case of Ti-Al-O." Acta Materialia 191 (2020).
"Understanding Li diffusion in Li-intercalation compounds." Accounts of chemical research 46 (2013): 1216-1225.
"Understanding intercalation compounds for sodium-ion batteries and beyond." Philosophical Transactions of the Royal Society A 377, no. 2152 (2019).
"A two-step oxidation mechanism controlled by Mn migration explains the first-cycle activation behavior of Li2MnO3-based Li-excess materials." Chemistry of Materials (2021).
"Tuning magnetic antiskyrmion stability in tetragonal inverse Heusler alloys." Physical Review Materials 5 (2021): 124408.
"Traction curves for the decohesion of covalent crystals." Applied Physics Letters 110 (2017): 021910.
"Tracking lithium transport and electrochemical reactions in nanoparticles." Nature communications 3 (2012): 1201.
"Toward an understanding of deformation mechanisms in metallic lithium and sodium from first principles." Chemistry of Materials (2019).
"Ti-and Zr-based metal-air batteries." Journal of Power Sources 242 (2013): 400-404.
"Three-dimensional isogeometric solutions to general boundary value problems of Toupin’s gradient elasticity theory at finite strains." Computer Methods in Applied Mechanics and Engineering 278 (2014): 705-728.
"Thermodynamics of the Zr-O system from first-principles calculations." Physical Review B 88 (2013): 094108.
"Thermodynamics of spinel Li x TiO 2 from first principles." Chemical Physics 317 (2005): 130-136.
"Thermodynamics of lithium in TiO2 (B) from first principles." Chemistry of Materials 24 (2012): 1568-1574.
"The thermodynamics of decohesion." Acta Materialia 52 (2004): 1223-1235.
"Thermodynamically Informed Priors for Uncertainty Propagation in First-Principles Statistical Mechanics." arXiv preprint arXiv:2309.12255 (2023).
"Thermodynamic and Kinetic Properties of the Lithium–Silver System." Chemistry of Materials (2024): null.
"Thermodynamic and kinetic properties of the Li-graphite system from first-principles calculations." physical Review B 82 (2010): 125416.
"Thermodynamic analysis and interpretative guide to entropic potential measurements of lithium-ion battery electrodes." The Journal of Physical Chemistry C 126 (2022): 6096-6110.
"Theory of grain boundary diffusion induced by the Kirkendall effect." Applied Physics Letters 93 (2008): 091908.
"Testing predictions from density functional theory at finite temperatures: β 2-like ground states in Co-Pt." Physical Review B 92 (2015): 085119.
"Systematic approach for determination of equilibrium atomic surface structure." Physical Review B 82 (2010): 165434.
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