Publications

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

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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.

 

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