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2020

Garcia CAC, Bocarsly JD, Seshadri R. 2020. Computational screening of magnetocaloric alloys. Physical Review Materials. 4:024402.

Levin EE, Bocarsly JD, Grebenkemper JH, Issa R, Wilson SD, Pollock TM, Seshadri R. 2020. Structural coupling and magnetic tuning in Mn2- x Co x P magnetocalorics for thermomagnetic power generation. APL Materials. 8:041106.

Morgan EE, Mao L, Teicher SML, Wu G, Seshadri R. 2020. Tunable Perovskite-Derived Bismuth Halides: Cs3Bi2 (Cl1–x I x) 9. Inorganic Chemistry.

2019

Pilar K, Deng Z, Preefer MB, Cooley JA, Clément R, Seshadri R, Cheetham AK. 2019. Ab initio computation for solid-state 31 P NMR of inorganic phosphates: revisiting X-ray structures. Physical Chemistry Chemical Physics.

Fabini DH, Koerner M, Seshadri R. 2019. Candidate Inorganic Photovoltaic Materials from Electronic Structure-Based Optical Absorption and Charge Transport Proxies. Chemistry of Materials.

Teicher SML, Lamontagne LK, Schoop LM, Seshadri R. 2019. Fermi-level Dirac crossings in 4 d and 5 d cubic metal oxides: NaPd 3 O 4 and NaPt 3 O 4. Physical Review B. 99:195148.

Radin MD, Vinckeviciute J, Seshadri R, Van der Ven A. 2019. Manganese oxidation as the origin of the anomalous capacity of Mn-containing Li-excess cathode materials. Nature Energy. 4:639–646.

Radin MD, Vinckeviciute J, Seshadri R, Van der Ven A. 2019. Manganese oxidation as the origin of the anomalous capacity of Mn-containing Li-excess cathode materials. Nature Energy. :1.

Decolvenaere E, Levin E, Seshadri R, Van der Ven A. 2019. Modeling magnetic evolution and exchange hardening in disordered magnets: The example of Mn 1- x Fe x Ru 2 Sn Heusler alloys. Physical Review Materials. 3:104411.

Teicher SML, Svenningsson IK, Schoop LM, Seshadri R. 2019. Weyl nodes and magnetostructural instability in antiperovskite Mn3ZnC. APL Materials. 7:121104.

2018

Alexander GCB, Fabini DH, Seshadri R, Kanatzidis MG. 2018. AuPb2I7: A Narrow Bandgap Au3+ Iodide Semiconductor. Inorganic chemistry.

Evans HA, Fabini DH, Andrews JL, Koerner M, Preefer MB, Wu G, Wudl F, Cheetham AK, Seshadri R. 2018. Hydrogen Bonding Controls the Structural Evolution in Perovskite-Related Hybrid Platinum (IV) Iodides. Inorganic chemistry. 57:10375–10382.

2017

Lamontagne LK, Laurita G, Knight M, Yusuf H, Hu J, Seshadri R, Page K. 2017. The Role of Structural and Compositional Heterogeneities in the Insulator-to-Metal Transition in Hole-Doped APd3O4 (A= Ca, Sr). Inorganic Chemistry. 56:5158–5164.

Bocarsly JD, Levin EE, Garcia CAC, Schwennicke K, Wilson SD, Seshadri R. 2017. A Simple Computational Proxy for Screening Magnetocaloric Compounds. Chemistry of Materials. 29:1613–1622.

Levin EE, Bocarsly JD, Wyckoff KE, Pollock TM, Seshadri R. 2017. Tuning the magnetocaloric response in half-Heusler/Heusler MnNi 1+ x Sb solid solutions. Physical Review Materials. 1:075003.

2016

Bechtel JS, Seshadri R, Van der Ven A. 2016. Energy Landscape of Molecular Motion in Cubic Methylammonium Lead Iodide from First Principles. Journal of Physical Chemistry C. 120(23):12403-12410.

Lamontagne LK, Laurita G, Gaultois MW, Knight M, Ghadbeigi L, Sparks TD, Gruner ME, Pentcheva R, Brown CM, Seshadri R. 2016. High Thermopower with Metallic Conductivity in p-Type Li-Substituted PbPdO2. Chemistry of Materials. 28(10):3367-3373.

2015

Denault KA, Brgoch J, Kloß SD, Gaultois MW, Siewenie J, Page K, Seshadri R. 2015. Average and Local Structure, Debye Temperature, and Structural Rigidity in Some Oxide Compounds Related to Phosphor Hosts. ACS applied materials & interfaces. 7:7264–7272.

Lehner AJ, Fabini DH, Evans HA, Hébert C-A, Smock SR, Hu J, Wang H, Zwanziger JW, Chabinyc ML, Seshadri R. 2015. Crystal and Electronic Structures of Complex Bismuth Iodides A 3Bi2I9 (A= K, Rb, Cs) Related to Perovskite: Aiding the Rational Design of Photovoltaics. Chemistry of Materials. 27:7137–7148.

Lehner AJ, Wang H, Fabini DH, Liman CD, Hébert C-A, Perry EE, Wang M, Bazan GC, Chabinyc ML, Seshadri R. 2015. Electronic structure and photovoltaic application of BiI3. Applied Physics Letters. 107:131109.

Knappschneider A, Litterscheid C, Brgoch J, George NC, Henke S, Cheetham AK, Hu JG, Seshadri R, Albert B. 2015. Manganese Tetraboride, MnB4: High-Temperature Crystal Structure, p–n Transition, 55Mn NMR Spectroscopy, Solid Solutions, and Mechanical Properties. Chemistry-A European Journal. 21:8177–8181.

Britto S, Leskes M, Hua X, Hébert C-A, Shin HSuk, Clarke S, Borkiewicz O, Chapman KW, Seshadri R, Cho J et al.. 2015. Multiple Redox Modes in the Reversible Lithiation of High-Capacity, Peierls-Distorted Vanadium Sulfide. Journal of the American Chemical Society. 137:8499–8508.

2014

Brgoch J, Lehner AJ, Chabinyc M, Seshadri R. 2014. Ab Initio Calculations of Band Gaps and Absolute Band Positions of Polymorphs of RbPbI3 and CsPbI3: Implications for Main-Group Halide Perovskite Photovoltaics. The Journal of Physical Chemistry C. 118:27721–27727.

Denault KA, Brgoch J, Gaultois MW, Mikhailovsky A, Petry R, Winkler H, DenBaars SP, Seshadri R. 2014. Consequences of Optimal Bond Valence on Structural Rigidity and Improved Luminescence Properties in Sr x Ba2–x SiO4: Eu2+ Orthosilicate Phosphors. Chemistry of Materials. 26:2275–2282.

Krishnapriyan A, Barton PT, Miao M, Seshadri R. 2014. First-principles study of band alignments in the p-type hosts BaM2X2 (M= Cu, Ag; X= S, Se). Journal of Physics: Condensed Matter. 26:155802.

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Acknowledgements

Please acknowledge the CSC in publications and presentations if you are using our facilities computing resources in your research.

Use was made of computational facilities purchased with funds from the National Science Foundation (CNS-1725797) and administered by the Center for Scientific Computing (CSC). The CSC is supported by the California NanoSystems Institute and the Materials Research Science and Engineering Center (MRSEC; NSF DMR 1720256) at UC Santa Barbara.