Shao-Horn Y - Search Results

1

Polarity governs atomic interaction through two-dimensional materials.

Kong W, Li H, Qiao K, Kim Y, Lee K, Nie Y, Lee D, Osadchy T, Molnar RJ, Gaskill DK, Myers-Ward RL, Daniels KM, Zhang Y, Sundram S, Yu Y, Bae SH, Rajan S, Shao-Horn Y, Cho K, Ougazzaden A, Grossman JC, Kim J. Kong W, et al. Nat Mater. 2018 Nov;17(11):999-1004. doi: 10.1038/s41563-018-0176-4. Epub 2018 Oct 8. Nat Mater. 2018. PMID: 30297812

2

Atomic resolution of lithium ions in LiCoO2.

Shao-Horn Y, Croguennec L, Delmas C, Nelson EC, O'Keefe MA. Shao-Horn Y, et al. Nat Mater. 2003 Jul;2(7):464-7. doi: 10.1038/nmat922. Nat Mater. 2003. PMID: 12806387 Free article.

3

Perovskites in catalysis and electrocatalysis.

Hwang J, Rao RR, Giordano L, Katayama Y, Yu Y, Shao-Horn Y. Hwang J, et al. Science. 2017 Nov 10;358(6364):751-756. doi: 10.1126/science.aam7092. Science. 2017. PMID: 29123062 Review.

4

Graph dynamical networks for unsupervised learning of atomic scale dynamics in materials.

Xie T, France-Lanord A, Wang Y, Shao-Horn Y, Grossman JC. Xie T, et al. Nat Commun. 2019 Jun 17;10(1):2667. doi: 10.1038/s41467-019-10663-6. Nat Commun. 2019. PMID: 31209223 Free PMC article.

5

Quantitative Mapping of Molecular Substituents to Macroscopic Properties Enables Predictive Design of Oligoethylene Glycol-Based Lithium Electrolytes.

Qiao B, Mohapatra S, Lopez J, Leverick GM, Tatara R, Shibuya Y, Jiang Y, France-Lanord A, Grossman JC, Gómez-Bombarelli R, Johnson JA, Shao-Horn Y. Qiao B, et al. ACS Cent Sci. 2020 Jul 22;6(7):1115-1128. doi: 10.1021/acscentsci.0c00475. Epub 2020 Jun 18. ACS Cent Sci. 2020. PMID: 32724846 Free PMC article.

6

Importance of Equilibration Method and Sampling for Ab Initio Molecular Dynamics Simulations of Solvent-Lithium-Salt Systems in Lithium-Oxygen Batteries.

Crabb E, France-Lanord A, Leverick G, Stephens R, Shao-Horn Y, Grossman JC. Crabb E, et al. J Chem Theory Comput. 2020 Dec 8;16(12):7255-7266. doi: 10.1021/acs.jctc.0c00833. Epub 2020 Nov 12. J Chem Theory Comput. 2020. PMID: 33180490

7

Screening and Understanding Li Adsorption on Two-Dimensional Metallic Materials by Learning Physics and Physics-Simplified Learning.

Gong S, Wang S, Zhu T, Chen X, Yang Z, Buehler MJ, Shao-Horn Y, Grossman JC. Gong S, et al. JACS Au. 2021 Oct 6;1(11):1904-1914. doi: 10.1021/jacsau.1c00260. eCollection 2021 Nov 22. JACS Au. 2021. PMID: 34841409 Free PMC article.

8

Accelerating amorphous polymer electrolyte screening by learning to reduce errors in molecular dynamics simulated properties.

Xie T, France-Lanord A, Wang Y, Lopez J, Stolberg MA, Hill M, Leverick GM, Gomez-Bombarelli R, Johnson JA, Shao-Horn Y, Grossman JC. Xie T, et al. Nat Commun. 2022 Jun 14;13(1):3415. doi: 10.1038/s41467-022-30994-1. Nat Commun. 2022. PMID: 35701416 Free PMC article.

9

Calibrating DFT Formation Enthalpy Calculations by Multifidelity Machine Learning.

Gong S, Wang S, Xie T, Chae WH, Liu R, Shao-Horn Y, Grossman JC. Gong S, et al. JACS Au. 2022 Sep 9;2(9):1964-1977. doi: 10.1021/jacsau.2c00235. eCollection 2022 Sep 26. JACS Au. 2022. PMID: 36186569 Free PMC article.

10

Examining graph neural networks for crystal structures: Limitations and opportunities for capturing periodicity.

Gong S, Yan K, Xie T, Shao-Horn Y, Gomez-Bombarelli R, Ji S, Grossman JC. Gong S, et al. Among authors: shao horn y. Sci Adv. 2023 Nov 10;9(45):eadi3245. doi: 10.1126/sciadv.adi3245. Epub 2023 Nov 10. Sci Adv. 2023. PMID: 37948518 Free PMC article.

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