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Butyltin Keggin Ion with a Rare Four-Coordinate Ca Center.

Hutchison DC, Stern RD, Zakharov LN, Persson KA, Nyman M.

Inorg Chem. 2020 Feb 14. doi: 10.1021/acs.inorgchem.9b03261. [Epub ahead of print]


Efficient Pourbaix diagrams of many-element compounds.

Patel AM, Nørskov JK, Persson KA, Montoya JH.

Phys Chem Chem Phys. 2019 Dec 7;21(45):25323-25327. doi: 10.1039/c9cp04799a. Epub 2019 Nov 8.


Conformational Entropy as a Means to Control the Behavior of Poly(diketoenamine) Vitrimers In and Out of Equilibrium.

He C, Christensen PR, Seguin TJ, Dailing EA, Wood BM, Walde RK, Persson KA, Russell TP, Helms BA.

Angew Chem Int Ed Engl. 2020 Jan 7;59(2):735-739. doi: 10.1002/anie.201912223. Epub 2019 Nov 21.


High variability in toxicity of welding fume nanoparticles from stainless steel in lung cells and reporter cell lines: the role of particle reactivity and solubility.

McCarrick S, Wei Z, Moelijker N, Derr R, Persson KA, Hendriks G, Odnevall Wallinder I, Hedberg Y, Karlsson HL.

Nanotoxicology. 2019 Dec;13(10):1293-1309. doi: 10.1080/17435390.2019.1650972. Epub 2019 Aug 16.


Ion Transport and the True Transference Number in Nonaqueous Polyelectrolyte Solutions for Lithium Ion Batteries.

Fong KD, Self J, Diederichsen KM, Wood BM, McCloskey BD, Persson KA.

ACS Cent Sci. 2019 Jul 24;5(7):1250-1260. doi: 10.1021/acscentsci.9b00406. Epub 2019 Jun 14.


Named Entity Recognition and Normalization Applied to Large-Scale Information Extraction from the Materials Science Literature.

Weston L, Tshitoyan V, Dagdelen J, Kononova O, Trewartha A, Persson KA, Ceder G, Jain A.

J Chem Inf Model. 2019 Sep 23;59(9):3692-3702. doi: 10.1021/acs.jcim.9b00470. Epub 2019 Aug 19.


High-throughput computation and evaluation of raman spectra.

Liang Q, Dwaraknath S, Persson KA.

Sci Data. 2019 Jul 26;6(1):135. doi: 10.1038/s41597-019-0138-y.


Unsupervised word embeddings capture latent knowledge from materials science literature.

Tshitoyan V, Dagdelen J, Weston L, Dunn A, Rong Z, Kononova O, Persson KA, Ceder G, Jain A.

Nature. 2019 Jul;571(7763):95-98. doi: 10.1038/s41586-019-1335-8. Epub 2019 Jul 3.


2DMatPedia, an open computational database of two-dimensional materials from top-down and bottom-up approaches.

Zhou J, Shen L, Costa MD, Persson KA, Ong SP, Huck P, Lu Y, Ma X, Chen Y, Tang H, Feng YP.

Sci Data. 2019 Jun 12;6(1):86. doi: 10.1038/s41597-019-0097-3.


Elucidating Non-aqueous Solvent Stability and Associated Decomposition Mechanisms for Mg Energy Storage Applications From First-Principles.

Seguin TJ, Hahn NT, Zavadil KR, Persson KA.

Front Chem. 2019 Apr 9;7:175. doi: 10.3389/fchem.2019.00175. eCollection 2019.


Anomalous metal segregation in lithium-rich material provides design rules for stable cathode in lithium-ion battery.

Lin R, Hu E, Liu M, Wang Y, Cheng H, Wu J, Zheng JC, Wu Q, Bak S, Tong X, Zhang R, Yang W, Persson KA, Yu X, Yang XQ, Xin HL.

Nat Commun. 2019 Apr 9;10(1):1650. doi: 10.1038/s41467-019-09248-0.


The existence and impact of persistent ferroelectric domains in MAPbI3.

Garten LM, Moore DT, Nanayakkara SU, Dwaraknath S, Schulz P, Wands J, Rockett A, Newell B, Persson KA, Trolier-McKinstry S, Ginley DS.

Sci Adv. 2019 Jan 25;5(1):eaas9311. doi: 10.1126/sciadv.aas9311. eCollection 2019 Jan.


Robust and synthesizable photocatalysts for CO2 reduction: a data-driven materials discovery.

Singh AK, Montoya JH, Gregoire JM, Persson KA.

Nat Commun. 2019 Jan 25;10(1):443. doi: 10.1038/s41467-019-08356-1.


Alleviating oxygen evolution from Li-excess oxide materials through theory-guided surface protection.

Shin Y, Kan WH, Aykol M, Papp JK, McCloskey BD, Chen G, Persson KA.

Nat Commun. 2018 Nov 2;9(1):4597. doi: 10.1038/s41467-018-07080-6.


Mechanical Properties and Chemical Reactivity of Li xSiO y Thin Films.

Xu Y, Stetson C, Wood K, Sivonxay E, Jiang C, Teeter G, Pylypenko S, Han SD, Persson KA, Burrell A, Zakutayev A.

ACS Appl Mater Interfaces. 2018 Nov 7;10(44):38558-38564. doi: 10.1021/acsami.8b10895. Epub 2018 Oct 26.


High-throughput computational X-ray absorption spectroscopy.

Mathew K, Zheng C, Winston D, Chen C, Dozier A, Rehr JJ, Ong SP, Persson KA.

Sci Data. 2018 Jul 31;5:180151. doi: 10.1038/sdata.2018.151.


Enhanced Stability of the Carba- closo-dodecaborate Anion for High-Voltage Battery Electrolytes through Rational Design.

Hahn NT, Seguin TJ, Lau KC, Liao C, Ingram BJ, Persson KA, Zavadil KR.

J Am Chem Soc. 2018 Sep 5;140(35):11076-11084. doi: 10.1021/jacs.8b05967. Epub 2018 Aug 21.


Alkyltin clusters: the less symmetric Keggin isomers.

Hutchison DC, Stern RD, Olsen MR, Zakharov LN, Persson KA, Nyman M.

Dalton Trans. 2018 Jul 24;47(29):9804-9813. doi: 10.1039/c8dt01950a.


Theory-Guided Synthesis of a Metastable Lead-Free Piezoelectric Polymorph.

Garten LM, Dwaraknath S, Walker J, Mangum JS, Ndione PF, Park Y, Beaton DA, Gopalan V, Gorman BP, Schelhas LT, Toney MF, Trolier-McKinstry S, Persson KA, Ginley DS.

Adv Mater. 2018 Jun;30(25):e1800559. doi: 10.1002/adma.201800559. Epub 2018 May 10.


Thermodynamic limit for synthesis of metastable inorganic materials.

Aykol M, Dwaraknath SS, Sun W, Persson KA.

Sci Adv. 2018 Apr 20;4(4):eaaq0148. doi: 10.1126/sciadv.aaq0148. eCollection 2018 Apr.


High-throughput density-functional perturbation theory phonons for inorganic materials.

Petretto G, Dwaraknath S, P C Miranda H, Winston D, Giantomassi M, van Setten MJ, Gonze X, Persson KA, Hautier G, Rignanese GM.

Sci Data. 2018 May 1;5:180065. doi: 10.1038/sdata.2018.65.


Elucidating Solvation Structures for Rational Design of Multivalent Electrolytes-A Review.

Rajput NN, Seguin TJ, Wood BM, Qu X, Persson KA.

Top Curr Chem (Cham). 2018 Apr 26;376(3):19. doi: 10.1007/s41061-018-0195-2. Review.


Electrostatic Estimation of Intercalant Jump-Diffusion Barriers Using Finite-Size Ion Models.

Zimmermann NER, Hannah DC, Rong Z, Liu M, Ceder G, Haranczyk M, Persson KA.

J Phys Chem Lett. 2018 Feb 1;9(3):628-634. doi: 10.1021/acs.jpclett.7b03199. Epub 2018 Jan 22.


Oxidation Protection with Amorphous Surface Oxides: Thermodynamic Insights from Ab Initio Simulations on Aluminum.

Aykol M, Persson KA.

ACS Appl Mater Interfaces. 2018 Jan 24;10(3):3039-3045. doi: 10.1021/acsami.7b14868. Epub 2018 Jan 11.


Size-separated particle fractions of stainless steel welding fume particles - A multi-analytical characterization focusing on surface oxide speciation and release of hexavalent chromium.

Mei N, Belleville L, Cha Y, Olofsson U, Odnevall Wallinder I, Persson KA, Hedberg YS.

J Hazard Mater. 2018 Jan 15;342:527-535. doi: 10.1016/j.jhazmat.2017.08.070. Epub 2017 Aug 31.


Fast Mg2+ diffusion in Mo3(PO4)3O for Mg batteries.

Rong Z, Xiao P, Liu M, Huang W, Hannah DC, Scullin W, Persson KA, Ceder G.

Chem Commun (Camb). 2017 Jul 13;53(57):7998-8001. doi: 10.1039/c7cc02903a.


Group additivity-Pourbaix diagrams advocate thermodynamically stable nanoscale clusters in aqueous environments.

Wills LA, Qu X, Chang IY, Mustard TJL, Keszler DA, Persson KA, Cheong PH.

Nat Commun. 2017 Jun 15;8:15852. doi: 10.1038/ncomms15852.


Materials Genomics Screens for Adaptive Ion Transport Behavior by Redox-Switchable Microporous Polymer Membranes in Lithium-Sulfur Batteries.

Ward AL, Doris SE, Li L, Hughes MA Jr, Qu X, Persson KA, Helms BA.

ACS Cent Sci. 2017 May 24;3(5):399-406. doi: 10.1021/acscentsci.7b00012. Epub 2017 Apr 27.


Odyssey of Multivalent Cathode Materials: Open Questions and Future Challenges.

Canepa P, Sai Gautam G, Hannah DC, Malik R, Liu M, Gallagher KG, Persson KA, Ceder G.

Chem Rev. 2017 Mar 8;117(5):4287-4341. doi: 10.1021/acs.chemrev.6b00614. Epub 2017 Feb 13.


Solar fuels photoanode materials discovery by integrating high-throughput theory and experiment.

Yan Q, Yu J, Suram SK, Zhou L, Shinde A, Newhouse PF, Chen W, Li G, Persson KA, Gregoire JM, Neaton JB.

Proc Natl Acad Sci U S A. 2017 Mar 21;114(12):3040-3043. doi: 10.1073/pnas.1619940114. Epub 2017 Mar 6.


High-throughput screening of inorganic compounds for the discovery of novel dielectric and optical materials.

Petousis I, Mrdjenovich D, Ballouz E, Liu M, Winston D, Chen W, Graf T, Schladt TD, Persson KA, Prinz FB.

Sci Data. 2017 Jan 31;4:160134. doi: 10.1038/sdata.2016.134.


The thermodynamic scale of inorganic crystalline metastability.

Sun W, Dacek ST, Ong SP, Hautier G, Jain A, Richards WD, Gamst AC, Persson KA, Ceder G.

Sci Adv. 2016 Nov 18;2(11):e1600225. doi: 10.1126/sciadv.1600225. eCollection 2016 Nov.


"Rocking-Chair"-Type Metal Hybrid Supercapacitors.

Yoo HD, Han SD, Bayliss RD, Gewirth AA, Genorio B, Rajput NN, Persson KA, Burrell AK, Cabana J.

ACS Appl Mater Interfaces. 2016 Nov 16;8(45):30853-30862. Epub 2016 Nov 2.


Surface energies of elemental crystals.

Tran R, Xu Z, Radhakrishnan B, Winston D, Sun W, Persson KA, Ong SP.

Sci Data. 2016 Sep 13;3:160080. doi: 10.1038/sdata.2016.80.


Surface Morphology and Surface Stability against Oxygen Loss of the Lithium-Excess Li2MnO3 Cathode Material as a Function of Lithium Concentration.

Shin Y, Persson KA.

ACS Appl Mater Interfaces. 2016 Sep 28;8(38):25595-602. doi: 10.1021/acsami.6b07259. Epub 2016 Sep 15.


Toward Accurate Modeling of the Effect of Ion-Pair Formation on Solute Redox Potential.

Qu X, Persson KA.

J Chem Theory Comput. 2016 Sep 13;12(9):4501-8. doi: 10.1021/acs.jctc.6b00289. Epub 2016 Aug 17.


Mechanistic insights into chemical and photochemical transformations of bismuth vanadate photoanodes.

Toma FM, Cooper JK, Kunzelmann V, McDowell MT, Yu J, Larson DM, Borys NJ, Abelyan C, Beeman JW, Yu KM, Yang J, Chen L, Shaner MR, Spurgeon J, Houle FA, Persson KA, Sharp ID.

Nat Commun. 2016 Jul 5;7:12012. doi: 10.1038/ncomms12012.


Strain-Mediated Interfacial Dynamics during Au-PbS Core-Shell Nanostructure Formation.

Niu KY, Liu M, Persson KA, Han Y, Zheng H.

ACS Nano. 2016 Jun 28;10(6):6235-40. doi: 10.1021/acsnano.6b02331. Epub 2016 May 26.


Computational Approach for Epitaxial Polymorph Stabilization through Substrate Selection.

Ding H, Dwaraknath SS, Garten L, Ndione P, Ginley D, Persson KA.

ACS Appl Mater Interfaces. 2016 May 25;8(20):13086-93. doi: 10.1021/acsami.6b01630. Epub 2016 May 16.


Stability and self-passivation of copper vanadate photoanodes under chemical, electrochemical, and photoelectrochemical operation.

Zhou L, Yan Q, Yu J, Jones RJ, Becerra-Stasiewicz N, Suram SK, Shinde A, Guevarra D, Neaton JB, Persson KA, Gregoire JM.

Phys Chem Chem Phys. 2016 Apr 14;18(14):9349-52. doi: 10.1039/c6cp00473c. Epub 2016 Mar 21.


Origin of Electrochemical, Structural, and Transport Properties in Nonaqueous Zinc Electrolytes.

Han SD, Rajput NN, Qu X, Pan B, He M, Ferrandon MS, Liao C, Persson KA, Burrell AK.

ACS Appl Mater Interfaces. 2016 Feb 10;8(5):3021-31. doi: 10.1021/acsami.5b10024. Epub 2016 Jan 29.


Dynamic Control of Optical Response in Layered Metal Chalcogenide Nanoplates.

Liu Y, Tom K, Wang X, Huang C, Yuan H, Ding H, Ko C, Suh J, Pan L, Persson KA, Yao J.

Nano Lett. 2016 Jan 13;16(1):488-96. doi: 10.1021/acs.nanolett.5b04140. Epub 2015 Dec 11.


A database to enable discovery and design of piezoelectric materials.

de Jong M, Chen W, Geerlings H, Asta M, Persson KA.

Sci Data. 2015 Sep 29;2:150053. doi: 10.1038/sdata.2015.53. eCollection 2015.


Charting the complete elastic properties of inorganic crystalline compounds.

de Jong M, Chen W, Angsten T, Jain A, Notestine R, Gamst A, Sluiter M, Krishna Ande C, van der Zwaag S, Plata JJ, Toher C, Curtarolo S, Ceder G, Persson KA, Asta M.

Sci Data. 2015 Mar 17;2:150009. doi: 10.1038/sdata.2015.9. eCollection 2015.


Nucleation of metastable aragonite CaCO3 in seawater.

Sun W, Jayaraman S, Chen W, Persson KA, Ceder G.

Proc Natl Acad Sci U S A. 2015 Mar 17;112(11):3199-204. doi: 10.1073/pnas.1423898112. Epub 2015 Mar 4. Erratum in: Proc Natl Acad Sci U S A. 2015 May 19;112(20):E2735.


The coupling between stability and ion pair formation in magnesium electrolytes from first-principles quantum mechanics and classical molecular dynamics.

Rajput NN, Qu X, Sa N, Burrell AK, Persson KA.

J Am Chem Soc. 2015 Mar 11;137(9):3411-20. doi: 10.1021/jacs.5b01004. Epub 2015 Feb 24.


First-principles study of electronic structure and photocatalytic properties of MnNiO3 as an alkaline oxygen-evolution photocatalyst.

Yu J, Yan Q, Chen W, Jain A, Neaton JB, Persson KA.

Chem Commun (Camb). 2015 Feb 18;51(14):2867-70. doi: 10.1039/c4cc08111k.


Diffusional motion of redox centers in carbonate electrolytes.

Han KS, Rajput NN, Wei X, Wang W, Hu JZ, Persson KA, Mueller KT.

J Chem Phys. 2014 Sep 14;141(10):104509. doi: 10.1063/1.4894481.


Solvation structure and energetics of electrolytes for multivalent energy storage.

Lapidus SH, Rajput NN, Qu X, Chapman KW, Persson KA, Chupas PJ.

Phys Chem Chem Phys. 2014 Oct 28;16(40):21941-5. doi: 10.1039/c4cp03015j.


First-principles study of the nano-scaling effect on the electrochemical behavior in LiNi(0.5)Mn(1.5)O4.

Lee E, Persson KA.

Nanotechnology. 2013 Oct 25;24(42):424007. doi: 10.1088/0957-4484/24/42/424007. Epub 2013 Sep 25. Erratum in: Nanotechnology. 2014 Apr 18;25(15):159501.

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