Publications

Found 206 results
Author Title [ Type(Desc)] Year
Journal Article
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.
Bechtel, J. S., J. C. Thomas, and A. Van der Ven. "Finite-temperature simulation of anharmonicity and octahedral tilting transitions in halide perovskites." Physical Review Materials 3, no. 11 (2019).
A. Van der Ven, and G. Ceder. "First principles calculation of the interdiffusion coefficient in binary alloys." Physical review letters 94 (2005): 045901.
Ceder, G, A Van der Ven, C Marianetti, and D Morgan. "First-principles alloy theory in oxides." Modelling and Simulation in Materials Science and Engineering 8 (2000): 311.
Arroyo y de Dompablo, ME, A Van der Ven, and G Ceder. "First-principles calculations of lithium ordering and phase stability on Li x NiO 2." Physical Review B 66 (2002): 064112.
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.
Gunda, N. S. Harsha, and Anton Van der Ven. "First-principles insights on phase stability of titanium interstitial alloys." Physical Review Materials 2 (2018).
Decolvenaere, Elizabeth, Michael Gordon, Ram Seshadri, and Anton Van der Ven. "First-principles investigation of competing magnetic interactions in (Mn, Fe) Ru 2 Sn Heusler solid solutions." Physical Review B 96 (2017): 165109.
Q. Xu, and A. Van der Ven. "First-principles investigation of metal-hydride phase stability: The Ti-H system." Physical Review B 76 (2007): 064207.
Q. Xu, and A. Van der Ven. "First-principles investigation of migration barriers and point defect complexes in B2–NiAl." Intermetallics 17 (2009): 319-329.
Kaufman, Jonas L., and Anton Van der Ven. "First-principles investigation of phase stability in layered Na x CrO 2." Physical Review Materials 6 (2022): 115401.
A. Van der Ven, M.K. Aydinol, G. Ceder, G. Kresse, and J. Hafner. "First-principles investigation of phase stability in Li x CoO 2." Physical Review B 58 (1998): 2975.
Natarajan, Anirudh Raju, and Anton Van der Ven. "First-principles investigation of phase stability in the Mg-Sc binary alloy." Physical Review B 95 (2017): 214107.
Carlier, D, A Van der Ven, Claude Delmas, and Gerbrand Ceder. "First-principles investigation of phase stability in the O2-LiCoO2 system." Chemistry of materials 15 (2003): 2651-2660.
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).
Ponte, Graciela E. García, Sesha Sai Behara, Euan N. Bassey, Raphaële J. Clément, and Anton Van der Ven. "First-Principles Statistical Mechanics Study of Magnetic Fluctuations and Order–Disorder in the Spinel LiNi0. 5Mn1. 5O4 Cathode." Chemistry of Materials (2025).
J. Bhattacharya, and A. Van der Ven. "First-principles study of competing mechanisms of nondilute Li diffusion in spinel Li x TiS 2." Physical Review B 83 (2011): 144302.
Kolli, S. K., and A. Van der Ven. "First-Principles Study of Spinel MgTiS2 as a Cathode Material." Chemistry of Materials (2018).
Smithson, H, CA Marianetti, D Morgan, A Van der Ven, A Predith, and G Ceder. "First-principles study of the stability and electronic structure of metal hydrides." Physical Review B 66 (2002): 144107.
S.R. Lee, A.F. Wright, N.A. Modine, C.C. Battaile, S.M. Foiles, J.C. Thomas, and A. Van der Ven. "First-principles survey of the structure, formation energies, and transition levels of As-interstitial defects in InGaAs." Physical Review B 92 (2015): 045205.
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.
Bechtel, J. S., and A. Van der Ven. "First-principles thermodynamics study of phase stability in inorganic halide perovskite solid solutions." Physical Review Materials 2 (2018).
Vinckeviciute, Julija, Maxwell D. Radin, Nicholas V. Faenza, Glenn G. Amatucci, and Anton Van der Ven. "Fundamental insights about interlayer cation migration in Li-ion electrodes at high states of charge." Journal of Materials Chemistry A (2019).
Behara, Sesha Sai, Jeremiah Thomas, and Anton Van der Ven. "Fundamental Thermodynamic, Kinetic, and Mechanical Properties of Lithium and Its Alloys." Chemistry of Materials 36 (2024): 7370-7387.
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).

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