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Journal Article

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.

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.

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

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.

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

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

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.

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.

Knappschneider A, Litterscheid C, Kurzman JA, Seshadri R, Albert B. 2011. Crystal structure refinement and bonding patterns of CrB4: a boron-rich boride with a framework of tetrahedrally coordinated B atoms.. Inorganic Chemistry. 50(21):10540–10542.

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.

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.

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.

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.

Denault K, Paden S, Brinkley S, Mikhailovsky AA, Neuefeind JC, DenBaars SP, Seshadri R. 2012. A green-yellow emitting oxyfluoride solid solution phosphor Sr2Ba (AlO4F) 1- x (SiO5) x: Ce3+ for thermally stable, high color rendition solid state white lighting. Journal of Materials Chemistry. 22:18204.

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.

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.

George NC, Pell AJ, Dantelle G, Page K, Llobet A, Balasubramanian M, Pintacuda G, Chmelka BF, Seshadri R. 2013. Local Environments of Dilute Activator Ions in the Solid-State Lighting Phosphor Y3–x Ce x Al5O12. Chemistry of Materials. 25:3979–3995.

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.

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.

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.

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.

Pho TV, Yuen JD, Kurzman JA, Smith BG, Miao M, Walker WT, Seshadri R, Wudl F. 2012. N-Alkyldinaphthocarbazoles, Azaheptacenes, for Solution-Processed Organic Field-Effect Transistors. Journal of the American Chemical Society. 134(44):18185–18188.

Douglas JE, Chater PA, Brown CM, Pollock TM, Seshadri R. 2014. Nanoscale structural heterogeneity in Ni-rich half-Heusler TiNiSn. Journal of Applied Physics. 116:163514.

Douglas JE, Birkel CS, Verma N, Miller VM, Miao M-S, Stucky GD, Pollock TM, Seshadri R. 2014. Phase stability and property evolution of biphasic Ti–Ni–Sn alloys for use in thermoelectric applications. Journal of Applied Physics. 115:043720–043720.

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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.