Publications
Publications by Research Area
Publications by Division
2016
Ray, Promit, Sebastian Dohm, Tamara Husch, Christoph Shutter, Kristin A. Persson, Andrea Balducci, Barbara Kirchner, and Martin Korth."Insights into Bulk Electrolyte Effects on the Operative Voltage of Electrochemical Double-Layer Capacitors."The Journal of Physical Chemistry C
120.23 (2016) 12325 - 12336. DOI
Hill, Joanne, Gregory Mulholland, Kristin A. Persson, Ram Seshadri, Chris Wolverton, and Bryce Meredig."Materials science with large-scale data and informatics: Unlocking new opportunitiesAbstract."MRS Bulletin
41.5 (2016) 399 - 409. DOI
Toma, Francesca M., Jason K. Cooper, Viktoria Kunzelmann, Matthew T. McDowell, Jie Yu, David M. Larson, Nicholas J. Borys, Christine Abelyan, Jeffrey W. Beeman, Kin Man Yu, Jinhui Yang, Le Chen, Matthew R. Shaner, Joshua Spurgeon, Frances A. Houle, Kristin A. Persson, and Ian D. Sharp."Mechanistic insights into chemical and photochemical transformations of bismuth vanadate photoanodes."Nature Communications
7.1 (2016). DOI
Jain, Anubhav, Kristin A. Persson, and Gerbrand Ceder."Research Update: The materials genome initiative: Data sharing and the impact of collaborative ab initio databases."APL Materials
4.5 (2016). DOI
Chen, Wei, Jan-Hendrik Pöhls, Geoffroy Hautier, Danny Broberg, Saurabh Bajaj, Umut Aydemir, Zachary M. Gibbs, Hong Zhu, Mark Asta, G. Jeffrey Snyder, Bryce Meredig, Mary Anne White, Kristin A. Persson, and Anubhav Jain."Understanding thermoelectric properties from high-throughput calculations: trends, insights, and comparisons with experiment."Journal of Materials Chemistry C
4.20 (2016) 4414 - 4426. DOI
Olabarriaga, Silvia Delgado, Nancy Wilkins-Diehr, Waleed W. Smari, Mohamed Bakhouya, Sandro Fiore, Giovanni Aloisio, Patrick Huck, Daniel Gunter, Shreyas Cholia, Donald Winston, Alpha T. N'Diaye, and Kristin A. Persson."User applications driven by the community contribution framework MPContribs in the Materials Project."Concurrency and Computation: Practice and Experience
28.7 (2016) 1982 - 1993. DOI
Dunstan, Matthew T., Anubhav Jain, Wen Liu, Shyue Ping Ong, Tao Liu, Jeongjae Lee, Kristin A. Persson, Stuart A. Scott, John S. Dennis, and Clare P. Grey."Large scale computational screening and experimental discovery of novel materials for high temperature CO 2 capture."Energy & Environmental Science
9.4 (2016) 1346 - 1360. DOI
Shin, Yongwoo, Hong Ding, and Kristin A. Persson."Revealing the Intrinsic Li Mobility in the Li 2 MnO 3 Lithium-Excess Material."Chemistry of Materials
28.7 (2016) 2081 - 2088. DOI
Zhou, Lan, Qimin Yan, Jie Yu, Ryan J. R. Jones, Natalie Becerra-Stasiewicz, Santosh K. Suram, Aniketa Shinde, Dan Guevarra, Jeffrey B. Neaton, Kristin A. Persson, and John M. Gregoire."Stability and self-passivation of copper vanadate photoanodes under chemical, electrochemical, and photoelectrochemical operation."Physical Chemistry Chemical Physics
18.14 (2016) 9349 - 9352. DOI
Petousis, Ioannis, Wei Chen, Geoffroy Hautier, Tanja Graf, Thomas D. Schladt, Kristin A. Persson, and Fritz B. Prinz."Benchmarking density functional perturbation theory to enable high-throughput screening of materials for dielectric constant and refractive index."Physical Review B
93.11 (2016). DOI
Jain, Anubhav, Yongwoo Shin, and Kristin A. Persson."Computational predictions of energy materials using density functional theory."Nature Reviews Materials
1.1 (2016). DOI
Liu, Yanping, Kyle Tom, Xi Wang, Chunming Huang, Hongtao Yuan, Hong Ding, Changhyun Ko, Joonki Suh, Lawrence Pan, Kristin A. Persson, and Jie Yao."Dynamic Control of Optical Response in Layered Metal Chalcogenide Nanoplates."Nano Letters
16.1 (2016) 488 - 496. DOI
Yan, Aiming, Wei Chen, Colin Ophus, Jim Ciston, Yuyuan Lin, Kristin A. Persson, and Alex Zettl."Identifying different stacking sequences in few-layer CVD-grown."Physical Review B
93.4 (2016). DOI
de Jong, Maarten, Wei Chen, Randy Notestine, Kristin A. Persson, Gerbrand Ceder, Anubhav Jain, Mark D. Asta, and Anthony C. Gamst."A Statistical Learning Framework for Materials Science: Application to Elastic Moduli of k-nary Inorganic Polycrystalline Compounds."Scientific Reports
6.1 (2016). DOI
Aydemir, Umut, Jan-Hendrik Pöhls, Hong Zhu, Geoffroy Hautier, Saurabh Bajaj, Zachary M. Gibbs, Wei Chen, Guodong Li, Saneyuki Ohno, Danny Broberg, Stephen Dongmin Kang, Mark Asta, Gerbrand Ceder, Mary Anne White, Kristin A. Persson, Anubhav Jain, and G. Jeffrey Snyder."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. DOI
2015
Jain, Anubhav, Shyue Ping Ong, Wei Chen, Bharat Medasan, Xiaohui Qu, Michael Kocher, Miriam Brafman, Guido Petretto, Gian-Marco Rignanese, Geoffroy Hautier, Daniel Gunter, and Kristin A. Persson."FireWorks: a dynamic workflow system designed for high-throughput applications."Concurrency and Computation: Practice and Experience
27.17 (2015) 5037 - 5059. DOI
Zhu, Hong, Geoffroy Hautier, Umut Aydemir, Zachary M. Gibbs, Guodong Li, Saurabh Bajaj, Jan-Hendrik Pöhls, Danny Broberg, Wei Chen, Anubhav Jain, Mary Anne White, Mark D. Asta, G. Jeffrey Snyder, Kristin A. Persson, and Gerbrand Ceder."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. DOI
Canepa, Pieremanuele, Saivenkataraman Jayaraman, Lei Cheng, Nav Nidhi Rajput, William D. Richards, Gopalakrishnan Sai Gautam, Larry A. Curtiss, Kristin A. Persson, and Gerbrand Ceder."Elucidating the structure of the magnesium aluminum chloride complex electrolyte for magnesium-ion batteries."Energy & Environmental Science
8.12 (2015) 3718 - 3730. DOI
Frischmann, Peter D., Laura C. H. Gerber, Sean E. Doris, Erica Y. Tsai, Frank Y. Fan, Xiaohui Qu, Anubhav Jain, Kristin A. Persson, Yet-Ming Chiang, and Brett A. Helms."Supramolecular Perylene Bisimide-Polysulfide Gel Networks as Nanostructured Redox Mediators in Dissolved Polysulfide Lithium–Sulfur Batteries."Chemistry of Materials
27.19 (2015) 6765 - 6770. DOI
de Jong, Maarten, Wei Chen, Henry Geerlings, Mark D. Asta, and Kristin A. Persson."A database to enable discovery and design of piezoelectric materials."Scientific Data
2.1 (2015). DOI
Huck, Patrick, Anubhav Jain, Dan Gunter, Donald Winston, and Kristin A. Persson."A Community Contribution Framework for Sharing Materials Data with Materials Project."2015 IEEE 11th International Conference on e-Science (e-Science)2015 IEEE 11th International Conference on e-Science
(2015). DOI
Cheng, Lei, Cheng Hao Wu, Angelique Jarry, Wei Chen, Yifan Ye, Junfa Zhu, Robert Kostecki, Kristin A. Persson, Jinghua Guo, Miquel Salmeron, Guoying Chen, and Marca M. Doeff."Interrelationships among Grain Size, Surface Composition, Air Stability, and Interfacial Resistance of Al-Substituted LiLa...."ACS Applied Materials & Interfaces
7.32 (2015) 17649 - 17655. DOI
Rong, Ziqin, Rahul Malik, Pieremanuele Canepa, Sai Gautam Gopalakrishnan, Miao Liu, Anubhav Jain, Kristin A. Persson, and Gerbrand Ceder."Materials Design Rules for Multivalent Ion Mobility in Intercalation Structures."Chemistry of Materials
27.17 (2015) 6016 - 6021. DOI
Gautam, Gopalakrishnan Sai, Pieremanuele Canepa, Rahul Malik, Miao Liu, Kristin A. Persson, and Gerbrand Ceder."First-principles evaluation of multi-valent cation insertion into orthorhombic V2O5."Chemical Communications
51.71 (2015) 13619 - 13622. DOI
Qu, Xiaohui, Anubhav Jain, Nav Nidhi Rajput, Lei Cheng, Yong Zhang, Shyue P. Ong, Miriam Brafman, Edward Maginn, Larry A. Curtiss, and Kristin A. Persson."The Electrolyte Genome project: A big data approach in battery materials discovery."Computational Materials Science
103 (2015) 56-67. DOI