Publications
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Author Title Type [ Year
Filters: Author is Geoffroy Hautier [Clear All Filters]
"The Abinitproject: Impact, environment and recent developments." Computer Physics Communications 248 (2020) 107042.
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"Origins of ultralow thermal conductivity in 1-2-1-4 quaternary selenides." Journal of Materials Chemistry A 7.6 (2019) 2589 - 2596.
. "First-principles calculations and experimental studies of XYZ2 thermoelectric compounds: detailed analysis of van der Waals interactions." Journal of Materials Chemistry A 6.40 (2018) 19502 - 19519.
. "High-throughput density-functional perturbation theory phonons for inorganic materials." Scientific Data 5 (2018) 180065.
. "An ab initio electronic transport database for inorganic materials." Scientific Data 4.1 (2017).
. "A computational assessment of the electronic, thermoelectric, and defect properties of bournonite (CuPbSbS 3) and related substitutions." Physical Chemistry Chemical Physics 19.9 (2017) 6743 - 6756.
. "Effective mass and Fermi surface complexity factor from ab initio band structure calculations." npj Computational Materials 3.1 (2017).
. "Metal phosphides as potential thermoelectric materials." Journal of Materials Chemistry C 5.47 (2017) 12441 - 12456.
. "Benchmarking density functional perturbation theory to enable high-throughput screening of materials for dielectric constant and refractive index." Physical Review B 93.11 (2016).
. "New opportunities for materials informatics: Resources and data mining techniques for uncovering hidden relationshipsAbstract." Journal of Materials Research 31.8 (2016) 977 - 994.
. "The thermodynamic scale of inorganic crystalline metastability." Science Advances 2.11 (2016) e1600225.
. "Understanding thermoelectric properties from high-throughput calculations: trends, insights, and comparisons with experiment." Journal of Materials Chemistry C 4.20 (2016) 4414 - 4426.
. "YCuTe 2 : a member of a new class of thermoelectric materials with CuTe 4 -based layered structure." Journal of Materials Chemistry A 4.7 (2016) 2461 - 2472.
. "Computational and experimental investigation of TmAgTe 2 and XYZ 2 compounds, a new group of thermoelectric materials identified by first-principles high-throughput screening." Journal of Materials Chemistry C 3.40 (2015) 10554 - 10565.
. "FireWorks: a dynamic workflow system designed for high-throughput applications." Concurrency and Computation: Practice and Experience 27.17 (2015) 5037 - 5059.
. "Commentary: The Materials Project: A materials genome approach to accelerating materials innovation." APL Materials 1.1 (2013).
. "Designing Multi-Electron Lithium-Ion Phosphate Cathodes by Mixing Transition Metals." Chemistry of Materials 25.10 (2013) 2064-2074.
. "First principles high throughput screening of oxynitrides for water-splitting photocatalysts." Energy & Environmental Science 6.1 (2013) 157-168.
. "Performance of genetic algorithms in search for water splitting perovskites." Journal of Materials Science 48.19 (2013) 6519-6534.
. "Python Materials Genomics (pymatgen): A robust, open-source python library for materials analysis." Computational Materials Science 68 (2013) 314-319.
. "Accuracy of density functional theory in predicting formation energies of ternary oxides from binary oxides and its implication on phase stability." Physical Review B 85 (2012) 155208-155208.
. "Carbonophosphates: A New Family of Cathode Materials for Li-Ion Batteries Identified Computationally." Chemistry of Materials 24 (2012) 2009-2016.
. "A Computational Investigation of Li9M3(P2O7)3(PO4)2 (M = V, Mo) as Cathodes for Li Ion Batteries." Journal of The Electrochemical Society 159.5 (2012) A622-A633.
. "From the computer to the laboratory: materials discovery and design using first-principles calculations." Journal of Materials Science 47.21 (2012) 7317-7340.
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