Publications

Found 206 results
Author Title Type [ Year(Asc)]
2022
Wyckoff, Kira E., Jonas L. Kaufman, Sun Woong Baek, Christian Dolle, Joshua J. Zak, Jadon Bienz, Linus Kautzsch, Rebecca C. Vincent, Arava Zohar, Kimberly A. See et al. "Metal–metal bonding as an electrode design principle in the low-strain cluster compound LiScMo3O8." Journal of the American Chemical Society 144 (2022): 5841-5854.
Walsh, Flynn, Anirudh Raju Natarajan, and Anton Van der Ven. "Order parameters for antiferromagnetic structures: A first-principles study of iridium manganese." Physical Review Materials 6 (2022): 044402.
Baek, Sun Woong, Molleigh B. Preefer, Muna Saber, Kuan Zhai, Matevž Frajnkovič, Yucheng Zhou, Bruce S. Dunn, Anton Van der Ven, Ram Seshadri, and Laurent Pilon. "Potentiometric entropy and operando calorimetric measurements reveal fast charging mechanisms in PNb9O25." Journal of Power Sources 520 (2022): 230776.
Zhang, Minghao, Daniil A. Kitchaev, Zachary Lebens-Higgins, Julija Vinckeviciute, Mateusz Zuba, Philip J. Reeves, Clare P. Grey, Stanley M Whittingham, Louis F. J. Piper, Anton Van der Ven et al. "Pushing the limit of 3 d transition metal-based layered oxides that use both cation and anion redox for energy storage." Nature Reviews Materials 7 (2022): 522-540.
Thornton, Katsuyo, Liang Qi, Blas Pedro Uberuaga, and Anton Van der Ven. "Recent advances and future needs in computational approaches for materials discovery and development." MRS Communications 12 (2022): 989-990.
Baek, Sun Woong, Muna Saber, Anton Van der Ven, and Laurent Pilon. "Thermodynamic analysis and interpretative guide to entropic potential measurements of lithium-ion battery electrodes." The Journal of Physical Chemistry C 126 (2022): 6096-6110.
2021
Kaufman, Jonas L., and Anton Van der Ven. "Antiphase boundary migration as a diffusion mechanism in a P3 sodium layered oxide." Phys. Rev. Mater. 5 (2021): 055401.
Thomas, John C., Anirudh Raju Natarajan, and Anton Van der Ven. "Comparing crystal structures with symmetry and geometry." npj Computational Materials 7 (2021): 164.
Kitchaev, D. A., J. Vinckeviciute, and A. Van der Ven. "Delocalized metal-oxygen pi-redox is the origin of anomalous nonhysteretic capacity in Li-ion and Na-ion cathode materials." Journal of the American Chemical Society 143, no. 4 (2021).
Bashian, Nicholas H., Mateusz Zuba, Ahamed Irshad, Shona M. Becwar, Julija Vinckeviciute, Warda Rahim, Kent J. Griffith, Eric T. McClure, Joseph K. Papp, Bryan D. McCloskey et al. "Electrochemical Oxidative Fluorination of an Oxide Perovskite." Chemistry of Materials 33 (2021): 5757-5768.
Kolli, Sanjeev Krishna, and Anton Van der Ven. "Elucidating the Factors That Cause Cation Diffusion Shutdown in Spinel-Based Electrodes." Chemistry of Materials 33 (2021): 6421-6432.
Levin, E. E., D. A. Kitchaev, Y. M. Eggeler, J. A. Mayer, P. Behera, D. S. Gianola, A. Van der Ven, T. M. Pollock, and R. Seshadri. "Influence of plastic deformation on the magnetic properties of Heusler MnAu2Al." Physical Review Materials 5 (2021).
Gunda, N. S. Harsha, Carlos G. Levi, and Anton Van der Ven. "Investigating the electronic origins of the repulsion between substitutional and interstitial solutes in hcp Ti." Phys. Rev. Mater. 5 (2021): 073604.
Zuo, Julia L., Daniil Kitchaev, Emily C. Schueller, Joshua D. Bocarsly, Ram Seshadri, Anton Van der Ven, and Stephen D. Wilson. "Magnetoentropic mapping and computational modeling of cycloids and skyrmions in the lacunar spinels $\mathrmGaV_4\mathrmS_8$ and $\mathrmGaV_4\mathrmSe_8$." Phys. Rev. Mater. 5 (2021): 054410.
Goiri, J. G., and A. Van der Ven. "MultiShifter: Software to generate structural models of exended two-dimensional defects in 3D and 2D crystals." Computational Materials Science 191 (2021).
Saber, Muna, Molleigh B. Preefer, Sanjeev K. Kolli, William Zhang, Geneva Laurita, Bruce Dunn, Ram Seshadri, and Anton Van der Ven. "Role of Electronic Structure in Li Ordering and Chemical Strain in the Fast Charging Wadsley–Roth Phase PNb9O25." Chemistry of Materials 33 (2021): 7755-7766.
Kolli, Sanjeev Krishna, Anirudh Raju Natarajan, and Anton Van der Ven. "Six new transformation pathways connecting simple crystal structures and common intermetallic crystal structures." Acta Materialia 221 (2021): 117429.
Kitchaev, Daniil A., and Anton Van der Ven. "Tuning magnetic antiskyrmion stability in tetragonal inverse Heusler alloys." Physical Review Materials 5 (2021): 124408.
J. Vinckeviciute, D. A. Kitchaev, and A. Van der Ven. "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).
2020
Natarajan, A. R., P. Dolin, and A. Van der Ven. "Crystallography, thermodynamics and phase transitions in refractory binary alloys." Acta Materialia 200 (2020).
Kolli, S. K., A. R. Natarajan, J. C. Thomas, T. M. Pollock, and A. Van der Ven. "Discovering hierarchies among intermetallic crystal structures." Physical Review Materials 4 (2020).
Eggeler, Y. M., E. E. Levin, F. Wang, D. A. Kitchaev, A. Van der Ven, R. Seshadri, T. M. Pollock, and D. S. Gianola. "Interfacial structure and strain accommodation in two-phase NbCo1.2Sn Heusler intermetallics." Physical Review Materials 4 (2020).
Natarajan, A. R., and A. Van der Ven. "Linking electronic structure calculations to generalized stacking fault energies in multicomponent alloys." NPJ Computational Materials 6 (2020): 80.
Kitchaev, D. A., E. C. Schueller, and A. Van der Ven. "Mapping skyrmion stability in uniaxial lacunar spinel magnets from first principles." Physical Review B 101 (2020).
Hansen, C. J., J. J. Zak, A. J. Martinolich, J. S. Ko, N. H. Bashian, F. Kaboudvand, A. Van der Ven, B. C. Melot, J. N. Weker, and K. A. See. "Multielectron, Cation and Anion Redox in Lithium-Rich Iron Sulfide Cathodes." Journal of the American Chemical Society 142, no. 14 (2020).

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