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Database version 2020_09_08. Powered by pymatgen version 2022.0.8.
A. Jain*, S.P. Ong*, G. Hautier, W. Chen, W.D. Richards, S. Dacek, S. Cholia, D. Gunter, D. Skinner, G. Ceder, K.A. Persson (*=equal contributions)
The Materials Project: A materials genome approach to accelerating materials innovation
APL Materials, 2013, 1(1), 011002.
doi:10.1063/1.4812323
[bibtex]
Elastic Properties
M. de Jong, W. Chen, T. Angsten, A. Jain, R. Notestine, A. Gamst, M. Sluiter, C. K. Ande, S. van der Zwaag, J. J. Plata, C. Toher, S. Curtarolo, G. Ceder, K. A. Persson, M. Asta
Charting the complete elastic properties of inorganic crystalline compounds
Scientific Data 2: 150009 (2015).
doi:10.1038/sdata.2015.9
[bibtex]
Piezoelectric Properties
M. de Jong, W. Chen, H. Geerlings, M. Asta, K. A. Persson
A database to enable discovery and design of piezoelectric materials
Scientific Data 2: 150053 (2015).
doi:10.1038/sdata.2015.53
[bibtex]
S. P. Ong, L. Wang, B. Kang, G. Ceder
Li-Fe-P-O2 Phase Diagram from First
Principles Calculations.
Chemistry of Materials, 2008 20(5), 1798–1807.
doi:10.1021/cm702327g
[bibtex]
A. Jain, G. Hautier, S. P. Ong, C. Moore, C. Fischer,
K. Persson, G. Ceder.
Formation enthalpies by mixing GGA and GGA
+ U calculations.
Physical Review B, 2011, 84(4), 045115.
doi:10.1103/PhysRevB.84.045115
[bibtex]
K. A. Persson, B. Waldwick, P. Lazic, G. Ceder
Prediction of solid-aqueous equilibria:
Scheme to combine first-principles calculations of solids
with experimental aqueous states.
Physical Review B, 2012, 85(23).
doi:10.1103/PhysRevB.85.235438
[bibtex]
Gibbs free energy overlay for metastable materials
A. K. Singh, L. Zhou, A. Shinde, S. K. Suram, J. H. Montoya, D. Winston,
J. M. Gregoire, K. A. Persson
Electrochemical Stability of Metastable Materials.
Chemistry of Materials, 2017, 29(23).
doi:10.1021/acs.chemmater.7b03980
[bibtex]
F. Zhou, M. Cococcioni, C. Marianetti, D. Morgan,
G. Ceder
First-principles prediction of redox potentials in
transition-metal compounds with LDA+U.
Physical Review B, 2004, 70, 235121.
doi:10.1103/PhysRevB.70.235121
[bibtex]
Safety / O2 release
L. Wang, T. Maxisch, G. Ceder
A First-Principles Approach to Studying
the Thermal Stability of Oxide Cathode Materials
Chemistry of Materials, 2007, 19(3), 543–552.
doi:10.1021/cm0620943
[bibtex]
S. P. Ong, A. Jain, G. Hautier, B. Wang, G. Ceder
Thermal stabilities of delithiated olivine MPO4 (M=Fe, Mn) cathodes
investigated using first principles calculations.
Electrochemistry Communications, 2010, 12(3), 427–430.
doi:10.1016/j.elecom.2010.01.010
[bibtex]
Bond valence diffusion data
S. Adams and R. P. Rao.
High power lithium ion battery materials by computational design.
Phys. Status Solidi A, 2011, 208 (8), 1746-1753.
doi:10.1002/pssa.201001116
[bibtex]
A. Jain, G. Hautier, S. P. Ong, C. Moore, C. Fischer,
K. Persson, G. Ceder.
Formation enthalpies by mixing GGA
and GGA + U calculations.
Physical Review B, 2011, 84(4), 045115.
doi:10.1103/PhysRevB.84.045115
[bibtex]
G. Hautier, C. Fischer, V. Ehrlacher, A. Jain,
G. Ceder
Data Mined Ionic Substitutions for the
Discovery of New Compounds.
Inorganic chemistry, (17), 656–663.
doi:10.1021/ic102031h
[bibtex]
S. P. Ong, W. D. Richards, A. Jain, G. Hautier, M. Kocher,
S. Cholia, D. Gunter, V. L. Chevrier, K. Persson, G. Ceder
Python Materials Genomics (pymatgen) : A Robust,
Open-Source Python Library for Materials Analysis.
Computational Materials Science, 2013, 68, 314–319.
doi:10.1016/j.commatsci.2012.10.028
[bibtex]
E. Haldoupis, J. S. Camp, Y. G. Chung, D. Nazarian, D. Gunter,
D. Winston, M. Brafman, P. Bai, D. A. Gomez-Gualdron, J. Kim, C. M. Simon,
M. W. Deem, L. Gagliardi, D. S. Sholl, B. Smit, R. Q. Snurr, D. G. Truhlar,
K. A. Persson, M. Haranczyk, J. I. Siepmann
The Nanoporous Materials Explorer: Accelerating materials discovery
through a genome approach.
In preparation.
S. P. Ong, W. D. Richards, A. Jain, G. Hautier, M. Kocher,
S. Cholia, D. Gunter, V. L. Chevrier, K. Persson, G. Ceder
Python Materials Genomics (pymatgen) : A Robust,
Open-Source Python Library for Materials Analysis.
Computational Materials Science, 2013, 68, 314–319.
doi:10.1016/j.commatsci.2012.10.028
[bibtex]
X. Qu, A. Jain, N. N. Rajput, L. Cheng, Y. Zhang, S. P. Ong, M. Brafman, E. Maginn, L. A. Curtiss, K. A. Persson
The Electrolyte Genome project: A big data approach in battery
materials discovery
Computational Materials Science, 2015, 103, 56-57.
doi:10.1016/j.commatsci.2015.02.050
[bibtex]
L. Cheng, R. S. Assary, X. Qu, A. Jain, S. P. Ong, N. N. Rajput, K. Persson, L. A. Curtiss
Accelerating Electrolyte Discovery for Energy Storage with High-Throughput Screening
The Journal of Physical Chemistry Letters, 2015, 6, 283-291.
doi:10.1021/jz502319n
[bibtex]
R. Dmello, J. D. Milshtein, F. R. Brushett, K. C. Smith
Cost-driven materials selection criteria for redox flow battery electrolytes
Journal of Power Sources, 2016, 330, 261-272.
doi:10.1016/j.jpowsour.2016.08.129
[bibtex]
K. Mathew, C. Zheng, D. Winston, C. Chen, A. Dozier, J. J. Rehr, S. P. Ong,
K. A. Persson
High-throughput computational X-ray absorption spectroscopy
Scientific Data, 2018, 5.
doi:10.1038/sdata.2018.151
[bibtex]
XAS Matcher app
C. Zheng, K. Mathew, C. Chen, Y. Chen, H. Tang, A. Dozier, J. J. Kas, F. D.
Vila, J. J. Rehr, L. F. J. Piper, K. A. Persson, S. P. Ong
Automated generation and ensemble-learned matching of X-ray absorption
spectra
npj Computational Materials, 2018, 4(12).
doi:10.1038/s41524-018-0067-x
[bibtex]
W. D. Richards, L. J. Miara, Y. Wang, J. C. Kim, G. Ceder
Interface Stability in Solid-State Batteries
Chemistry of Materials, 2016, 28, 266–273.
doi:10.1021/acs.chemmater.5b04082
[bibtex]
R. Dmello, J. D. Milshtein, F. R. Brushett, K. C. Smith
E. Kim, K. Huang, A. Saunders, A. McCallum, G. Ceder, E. Olivetti
Materials Synthesis Insights from Scientific Literature via Text Extraction and Machine Learning
Chemistry of Materials, 2017, 29, 9436-9444.
doi:10.1021/acs.chemmater.7b03500
[bibtex]
S. P. Ong, W. D. Richards, A. Jain, G. Hautier, M. Kocher,
S. Cholia, D. Gunter, V. L. Chevrier, K. Persson, G. Ceder
Python Materials Genomics (pymatgen) : A Robust,
Open-Source Python Library for Materials Analysis.
Computational Materials Science, 2013, 68, 314–319.
doi:10.1016/j.commatsci.2012.10.028
[bibtex]
A. Jain, S. P. Ong, W. Chen, B. Medasani, X. Qu, M. Kocher, M. Brafman,
G. Petretto, G.-M. Rignanese, G. Hautier, D. Gunter, and K. A. Persson
FireWorks: a dynamic workflow system designed for high-throughput applications
Concurrency and Computation: Practice and Experience, 2015, 27, 5037–5059.
doi: 10.1002/cpe.3505
[bibtex]
S. P. Ong, S. Cholia, A. Jain, M. Brafman, D. Gunter, G. Ceder, and
K. A. Persson
The Materials Application Programming Interface (API): A simple,
flexible and efficient API for materials data based on REpresentational
State Transfer (REST) principles.
Computational Materials Science, 2015, 97, 209–215.
doi:10.1016/j.commatsci.2014.10.037
[bibtex]