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2015

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.

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.

Misch LM, Brgoch J, Birkel A, Mates TE, Stucky GD, Seshadri R. 2014. Rapid Microwave Preparation and ab Initio Studies of the Stability of the Complex Noble Metal Oxides La2BaPdO5 and La2BaPtO5. Inorganic chemistry.

2013

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.

Brgoch J, DenBaars SP, Seshadri R. 2013. Proxies from Ab Initio Calculations for Screening Efficient Ce3+ Phosphor Hosts. The Journal of Physical Chemistry C. 117:17955–17959.

Miao M, Brgoch J, Krishnapriyan A, Goldman A, Kurzman JA, Seshadri R. 2013. On the Stereochemical Inertness of the Auride Lone Pair: Ab Initio Studies of AAu (A= K, Rb, Cs). Inorganic chemistry. 52:8183–8189.

2012

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.

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.

2011

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.

Shoemaker DP, Llobet A, Tachibana M, Seshadri R. 2011. Reverse Monte Carlo neutron scattering study of the’ordered-ice’oxide pyrochlore Pb2Ru2O6. Journal of Physics: Condensed Matter. 23(31):315404.

2010

Corr SA, Shoemaker DP, Melot BC, Seshadri R. 2010. Real-Space Investigation of Structural Changes at the Metal-Insulator Transition in VO{\_}2. Physical Review Letters. 105:056404.

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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.