First Principles Study of the Li-Bi-F Phase Diagram and Bismuth Fluoride Conversion Reactions with Lithium by Doe, Robert E., Persson, Kristin A., Hautier, Geoffroy, Ceder, Gerbrand

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Prediction of solid-aqueous equilibria: Scheme to combine first-principles calculations of solids with experimental aqueous states by Persson, Kristin A., Waldwick, Bryn L., Lazic, Predrag, Ceder, Gerbrand

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First principles high throughput screening of oxynitrides for water-splitting photocatalysts by Wu, Yabi, Lazic, Predrag, Hautier, Geoffroy, Persson, Kristin, Ceder, Gerbrand

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Nucleation of metastable aragonite CaCO[subscript 3] in seawater by Sun, Wenhao, Jayaraman, Saivenkataraman, Chen, Wei, Persson, Kristin A., Ceder, Gerbrand

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First-principles evaluation of multi-valent cation insertion into orthorhombic V[subscript 2]O[subscript 5] by Canepa, Pieremanuele, Malik, Rahul, Liu, Miao, Persson, Kristin, Ceder, Gerbrand, Gopalakrishnan, Sai Gautam

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Thermodynamic and kinetic properties of the Li-graphite system from first-principles calculations by Ceder, Gerbrand, Persson, Kristin A., Hinuma, Yoyo, Meng, Ying Shirley, Van der Ven, Anton

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Spinel compounds as multivalent battery cathodes: a systematic evaluation based on ab initio calculations by Liu, Miao, Rong, Ziqin, Malik, Rahul, Canepa, Pieremanuele, Jain, Anubhav, Ceder, Gerbrand, Persson, Kristin A.

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Surface energies of elemental crystals by Tran, Richard, Xu, Zihan, Radhakrishnan, Balachandran, Winston, Donald, Sun, Wenhao, Persson, Kristin A., Ong, Shyue Ping

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Understanding the Initial Stages of Reversible Mg Deposition and Stripping in Inorganic Nonaqueous Electrolytes by Canepa, Pieremanuele, Malik, Rahul, Jayaraman, Saivenkataraman, Rong, Ziqin, Zavadil, Kevin R., Persson, Kristin, Ceder, Gerbrand, Gopalakrishnan, Sai Gautam

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Formation enthalpies by mixing GGA and GGA + U calculations by Jain, Anubhav, Hautier, Geoffroy, Ong, Shyue Ping, Moore, Charles Jacob, Fischer, Christopher C., Persson, Kristin A., Ceder, Gerbrand

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Elucidating the structure of the magnesium aluminum chloride complex electrolyte for magnesium-ion batteries by Canepa, Pieremanuele, Jayaraman, Saivenkataraman, Cheng, Lei, Rajput, Nav Nidhi, Richards, William D., Gautam, Gopalakrishnan Sai, Curtiss, Larry A., Persson, Kristin A., Ceder, Gerbrand

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Elucidating the structure of the magnesium aluminum chloride complex electrolyte for magnesium-ion batteries by Canepa, Pieremanuele, Jayaraman, Saivenkataraman, Cheng, Lei, Rajput, Nav Nidhi, Curtiss, Larry A., Persson, Kristin A., Ceder, Gerbrand, Richards, William Davidson, Gopalakrishnan, Sai Gautam

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Python Materials Genomics (pymatgen): A robust, open-source python library for materials analysis by Ong, Shyue Ping, Richards, William Davidson, Jain, Anubhav, Hautier, Geoffroy, Kocher, Michael, Cholia, Shreyas, Gunter, Dan, Chevrier, Vincent L., Persson, Kristin A., Ceder, Gerbrand

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High-throughput computational study of halide double perovskite inorganic compounds by Cai, Yao, Xie, Wei, Teng, Yin Ting, Harikesh, Padinhare Cholakkal, Ghosh, Biplab, Huck, Patrick, Persson, Kristin Aslaug, Mathews, Nripan, Mhaisalkar, Subodh Gautam, Sherburne, Matthew, Asta, Mark

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Charting the complete elastic properties of inorganic crystalline compounds by de Jong, Maarten, Chen, Wei, Angsten, Thomas, Jain, Anubhav, Notestine, Randy, Gamst, Anthony, Sluiter, Marcel, Krishna Ande, Chaitanya, van der Zwaag, Sybrand, Plata, Jose J, Toher, Cormac, Curtarolo, Stefano, Ceder, Gerbrand, Persson, Kristin A., Asta, Mark

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