Publications

Found 149 results
[ Author(Desc)] Title Type Year
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T
J.C. Thomas, and A. Van der Ven. "Finite-temperature properties of strongly anharmonic and mechanically unstable crystal phases from first principles." Physical Review B 88 (2013): 214111.
Thomas, John C., and Anton Van der Ven. "The exploration of nonlinear elasticity and its efficient parameterization for crystalline materials." Journal of the Mechanics and Physics of Solids (2017).
J.C. Thomas, A. Van der Ven, J.M. Millunchick, and N.A. Modine. "Considerations for surface reconstruction stability prediction on GaAs (001)." Physical Review B 87 (2013): 075320.
J.C. Thomas, and A. Van der Ven. "Elastic properties and stress-temperature phase diagrams of high-temperature phases with low-temperature lattice instabilities." Physical Review B 90 (2014): 224105.
J.C. Thomas, J.M. Millunchick, A. Van der Ven, and N.A. Modine. "Phase stability analysis of the InAs/GaAs (001) wetting layer from first principles." Physical Review B 89 (2014): 205306.
J.C. Thomas, J.M. Millunchick, N.A. Modine, and A. Van der Ven. "Surface atomic order of compound III-V semiconductor alloys at finite temperature." Physical Review B 80 (2009): 125315.
Thomas, J. C., and A. Van der Ven. "Order parameters for symmetry-breaking structural transitions: The tetragonal-monoclinic transition in ZrO 2." Physical Review B 96 (2017).
Thomas, J. C., J. S. Bechtel, and A. Van der Ven. "Hamiltonians and order parameters for crystals of orientable molecules." Physical Review B 98 (2018).
J.C. Thomas, N.A. Modine, J.M. Millunchick, and A. Van der Ven. "Systematic approach for determination of equilibrium atomic surface structure." Physical Review B 82 (2010): 165434.
Thomas, J. C., J. S. Bechtel, A. R. Natarajan, and A. Van der Ven. "Machine learning the density functional theory potential energy surface for the inorganic halide perovskite CsPbBr3." Physical Review B 100 (2019).
M.S. Titus, R.K. Rhein, P.B. Wells, P.C. Dodge, G.B. Viswanathan, M.J. Mills, A. Van der Ven, and T.M. Pollock. "Solute segregation and deviation from bulk thermodynamics at nanoscale crystalline defects." Science Advances 2 (2016): e1601796.
Toriyama, M. Y., J. L. Kaufman, and A. Van der Ven. "Potassium Ordering and Structural Phase Stability in Layered KxCoO2." ACS Applied Energy Materials (2019).
N.M. Trease, I.D. Seymour, M.D. Radin, Haodong Liu, Hao Liu, S. Hy, N. Chernova, P. Parikh, A. Devaraj, K.M. Wiaderek et al. "Identifying the Distribution of Al3+ in LiNi0.8Co0.15Al0.05O2." Chemistry of Materials 28 (2016): 8170-8180.
V
A. Van der Ven, and G. Ceder. "First principles calculation of the interdiffusion coefficient in binary alloys." Physical review letters 94 (2005): 045901.
A. Van der Ven, G. Ceder, M. Asta, and P.D. Tepesch. "First-principles theory of ionic diffusion with nondilute carriers." Physical Review B 64 (2001): 184307.
Van der Ven, Anton, Mehmet K. Aydinol, and Gerbrand Ceder. "First-Principles Evidence for Stage Ordering in Li x CoO2." Journal of The Electrochemical Society 145 (1998): 2149-2155.
A. Van der Ven, and M. Wagemaker. "Effect of surface energies and nano-particle size distribution on open circuit voltage of Li-electrodes." Electrochemistry Communications 11 (2009): 881-884.
A. Van der Ven, D. Morgan, Y.S. Meng, and G. Ceder. "Phase stability of nickel hydroxides and oxyhydroxides." Journal of The Electrochemical Society 153 (2006): A210-A215.
Van der Ven, A, and G Ceder. "Electrochemical properties of spinel Li x CoO 2: A first-principles investigation." Physical Review B 59 (1999): 742.
A. Van der Ven, J. Bhattacharya, and A.A. Belak. "Understanding Li diffusion in Li-intercalation compounds." Accounts of chemical research 46 (2013): 1216-1225.
A. Van der Ven, J.C. Thomas, Q. Xu, and J. Bhattacharya. "Linking the electronic structure of solids to their thermodynamic and kinetic properties." Mathematics and computers in simulation 80 (2010): 1393-1410.
Van der Ven, A, C Marianetti, D Morgan, and G Ceder. "Phase transformations and volume changes in spinel LixMn 2 O 4." Solid State Ionics 135 (2000): 21-32.
A. Van der Ven, B. Puchala, and T. Nagase. "Ti-and Zr-based metal-air batteries." Journal of Power Sources 242 (2013): 400-404.
A. Van der Ven, J. C. Thomas, B. Puchala, and A. R. Natarajan. "First-principles statistical mechanics of multicomponent crystals." Annual Review of Materials Research 48 (2018).
A. Van der Ven, J.C. Thomas, Q. Xu, B. Swoboda, and D. Morgan. "Nondilute diffusion from first principles: Li diffusion in Li x TiS 2." Physical Review B 78 (2008): 104306.

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