Scott Kirklin
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Materials design and discovery with high-throughput density functional theory: the open quantum materials database (OQMD)
JE Saal, S Kirklin, M Aykol, B Meredig, C Wolverton
Jom 65, 1501-1509, 2013
The Open Quantum Materials Database (OQMD): assessing the accuracy of DFT formation energies
S Kirklin, JE Saal, B Meredig, A Thompson, JW Doak, M Aykol, S Rühl, ...
npj Computational Materials 1 (1), 1-15, 2015
Combinatorial screening for new materials in unconstrained composition space with machine learning
B Meredig, A Agrawal, S Kirklin, JE Saal, JW Doak, A Thompson, K Zhang, ...
Physical Review B 89 (9), 094104, 2014
High-throughput computational screening of perovskites for thermochemical water splitting applications
AA Emery, JE Saal, S Kirklin, VI Hegde, C Wolverton
Chemistry of Materials 28 (16), 5621-5634, 2016
Microporous polyphenylenes with tunable pore size for hydrogen storage
S Yuan, B Dorney, D White, S Kirklin, P Zapol, L Yu, DJ Liu
Chemical communications 46 (25), 4547-4549, 2010
High‐throughput computational screening of new Li‐ion battery anode materials
S Kirklin, B Meredig, C Wolverton
Advanced Energy Materials 3 (2), 252-262, 2013
Nanoporous polymers containing stereocontorted cores for hydrogen storage
S Yuan, S Kirklin, B Dorney, DJ Liu, L Yu
Macromolecules 42 (5), 1554-1559, 2009
High-throughput computational design of cathode coatings for Li-ion batteries
M Aykol, S Kim, VI Hegde, D Snydacker, Z Lu, S Hao, S Kirklin, D Morgan, ...
Nature communications 7 (1), 13779, 2016
Thermodynamic Aspects of Cathode Coatings for Lithium‐Ion Batteries
M Aykol, S Kirklin, C Wolverton
Advanced Energy Materials 4 (17), 1400690, 2014
High-throughput computational search for strengthening precipitates in alloys
S Kirklin, JE Saal, VI Hegde, C Wolverton
Acta Materialia 102, 125-135, 2016
Approaching chemical accuracy with density functional calculations: Diatomic energy corrections
S Grindy, B Meredig, S Kirklin, JE Saal, C Wolverton
Physical Review B—Condensed Matter and Materials Physics 87 (7), 075150, 2013
Nanoporous polyporphyrin as adsorbent for hydrogen storage
J Xia, S Yuan, Z Wang, S Kirklin, B Dorney, DJ Liu, L Yu
Macromolecules 43 (7), 3325-3330, 2010
Material design of high-capacity Li-rich layered-oxide electrodes: Li 2 MnO 3 and beyond
S Kim, M Aykol, VI Hegde, Z Lu, S Kirklin, JR Croy, MM Thackeray, ...
Energy & Environmental Science 10 (10), 2201-2211, 2017
Vision for Designing High-Energy, Hybrid Li Ion/Li–O2 Cells
MM Thackeray, MKY Chan, L Trahey, S Kirklin, C Wolverton
The Journal of Physical Chemistry Letters 4 (21), 3607-3611, 2013
High-throughput screening of high-capacity electrodes for hybrid Li-ion–Li–O 2 cells
S Kirklin, MKY Chan, L Trahey, MM Thackeray, C Wolverton
Physical Chemistry Chemical Physics 16 (40), 22073-22082, 2014
The phase stability network of all inorganic materials
VI Hegde, M Aykol, S Kirklin, C Wolverton
Science advances 6 (9), eaay5606, 2020
Stability and equation of state of post-aragonite BaCO3
JP Townsend, YY Chang, X Lou, M Merino, SJ Kirklin, JW Doak, A Issa, ...
Physics and Chemistry of Minerals 40, 447-453, 2013
Lithium-ion cathode/coating pairs for transition metal containment
DH Snydacker, M Aykol, S Kirklin, C Wolverton
Journal of The Electrochemical Society 163 (9), A2054, 2016
Computational evaluation of new lithium-3 garnets for lithium-ion battery applications as anodes, cathodes, and solid-state electrolytes
M Aykol, S Kim, VI Hegde, S Kirklin, C Wolverton
Physical Review Materials 3 (2), 025402, 2019
Mixed polyanion glass cathodes: glass-state conversion reactions
AK Kercher, JA Kolopus, KJ Carroll, RR Unocic, S Kirklin, C Wolverton, ...
Journal of The Electrochemical Society 163 (2), A131, 2015
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