Publications
Publications by Category
2015
Shao, Yuyan, Nav Nidhi Rajput, Jianzhi Hu, Mary Hu, Tianbiao Liu, Zhehao Wei, Meng Gu, Xuchu Deng, Suochang Xu, Kee Sung Han, Jiulin Wang, Zimin Nie, Guosheng Li, Kevin R Zavadil, Jie Xiao, Chongmin Wang, Wesley A Henderson, Ji-Guang Zhang, Yong Wang, Karl T Mueller, Kristin A Persson, and Jun Liu."Nanocomposite polymer electrolyte for rechargeable magnesium batteries."Nano Energy
12 (2015) 750-759. DOI
Sun, Wenhao, Saivenkataraman Jayaraman, Wei Chen, Kristin A Persson, and Gerbrand Ceder."Nucleation of metastable aragonite CaCO3 in seawater."Proceedings of the National Academy of Sciences
112 (2015) 3199-3204. DOI
Ding, Hong, Bharat Medasani, Wei Chen, Kristin A Persson, Maciej Haranczyk, and Mark D Asta."PyDII: A python framework for computing equilibrium intrinsic point defect concentrations and extrinsic solute site preferences in intermetallic compounds."Computer Physics Communications
193 (2015) 118-123. DOI
Liu, Miao, Ziqin Rong, Rahul Malik, Pieremanuele Canepa, Anubhav Jain, Gerbrand Ceder, and Kristin A Persson."Spinel compounds as multivalent battery cathodes: a systematic evaluation based on ab initio calculations."Energy & Environmental Science
8 (2015) 964-974. DOI
Rajput, Nav Nidhi, Xiaohui Qu, Niya Sa, Anthony K Burrell, and Kristin A Persson."The Coupling between Stability and Ion Pair Formation in Magnesium Electrolytes from First-Principles Quantum Mechanics and Classical Molecular Dynamics."Journal of the American Chemical Society
137 (2015) 3411-3420. DOI
Ong, Shyue P, Shreyas Cholia, Anubhav Jain, Miriam Brafman, Dan Gunter, Gerbrand Ceder, and Kristin 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
97 (2015) 209-215. DOI
Cheng, Lei, Rajeev S Assary, Xiaohui Qu, Anubhav Jain, Shyue P Ong, Nav Nidhi Rajput, Kristin A Persson, and Larry A Curtiss."Accelerating Electrolyte Discovery for Energy Storage with High-Throughput Screening."The Journal of Physical Chemistry Letters
6 (2015) 283-291. DOI
Cheng, Lei, Wei Chen, Martin Kunz, Kristin A Persson, Nobumichi Tamura, Guoying Chen, and Marca M Doeff."Effect of surface microstructure on electrochemical performance of garnet solid electrolytes."ACS Appl Mater Interfaces
7 (2015) 2073-81. DOI
Yu, Jie, Qimin Yan, Wei Chen, Anubhav Jain, Jeffrey B Neaton, and Kristin A Persson."First-principles study of electronic structure and photocatalytic properties of MnNiO3 as an alkaline oxygen-evolution photocatalyst."Chemical Communications
51 (2015) 2867-2870. DOI
2014
Han, Kee Sung, Nav Nidhi Rajput, Xiaoliang Wei, Wei Wang, Jian Z Hu, Kristin A Persson, and Karl T Mueller."Diffusional motion of redox centers in carbonate electrolytes."The Journal of Chemical Physics
141.10 (2014). DOI
Lapidus, Saul H, Nav Nidhi Rajput, Xiaohui Qu, Karena W Chapman, Kristin A Persson, and Peter J Chupas."Solvation structure and energetics of electrolytes for multivalent energy storage."Physical Chemistry Chemical Physics
(2014). DOI
Cheng, Lei, Ethan J Crumlin, Chen Wei, Ruimin Qiao, Hou Huaming, Simon F Lux, Vassilia Zorba, Richard E Russo, Robert Kostecki, Zhi Liu, Kristin A Persson, Wanli Yang, Jordi Cabana, Thomas J Richardson, Guoying Chen, and Marca M Doeff."The origin of high electrolyte–electrode interfacial resistances in lithium cells containing garnet type solid electrolytes."Physical Chemistry Chemical Physics
16.34 (2014) 18294-18300. DOI
Castelli, Ivano E, Falco Hüser, Mohnish Pandey, Hong Li, Kristian S Thygesen, Brian Seger, Anubhav Jain, Kristin A Persson, Gerbrand Ceder, and Karsten W Jacobsen."New Light-Harvesting Materials Using Accurate and Efficient Bandgap Calculations."Advanced Energy Materials
(2014). DOI
Kim, Jung-Hyun, Ashfia Huq, Miaofang Chi, Nicholas P. W Pieczonka, Eunseok Lee, Craig A Bridges, Misle M Tessema, Arumugam Manthiram, Kristin A Persson, and Bob R Powell."Integrated Nano-Domains of Disordered and Ordered Spinel Phases in LiNi0.5Mn1.5O4 for Li-Ion Batteries."Chemistry of Materials
26.15 (2014) 4377-4386. DOI
Lee, Eunseok, and Kristin A Persson."Structural and Chemical Evolution of the Layered Li-Excess LixMnO3 as a Function of Li Content from First-Principles Calculations."Advanced Energy Materials
(2014). DOI
Qiao, Ruimin, Ivan T Lucas, Altaf Karim, Jaroslaw S Syzdek, Xiaosong Liu, Wei Chen, Kristin A Persson, Robert Kostecki, and Wanli Yang."Distinct Solid-Electrolyte-Interphases on Sn (100) and (001) Electrodes Studied by Soft X-Ray Spectroscopy."Advanced Materials Interfaces
(2014). DOI
2013
Ceder, Gerbrand, and Kristin A Persson."The Stuff of Dreams."Scientific American
309.6 (2013) 36-40. DOI
Lee, Eunseok, and Kristin A Persson."First-principles study of the nano-scaling effect on the electrochemical behavior in LiNi0.5Mn1.5O4."Nanotechnology
24.42 (2013). DOI
Jain, Anubhav, Shyue P Ong, Geoffroy Hautier, Wei Chen, William D Richards, Stephen Dacek, Shreyas Cholia, Dan Gunter, David Skinner, Gerbrand Ceder, and Kristin A Persson."Commentary: The Materials Project: A materials genome approach to accelerating materials innovation."APL Materials
1.1 (2013). DOI
Lee, Eunseok, and Kristin A Persson."Solid-Solution Li Intercalation as a Function of Cation Order/Disorder in the High-Voltage LixNi0.5Mn1.5O4 Spinel."Chemistry of Materials
25.14 (2013) 2885-2889. DOI
Tahir, Nadeem, Altaf Karim, Kristin A Persson, Syed T Hussain, Alejandro G Cruz, Muhammad Usman, Muhammad Naeem, Ruimin Qiao, Wanli Yang, and Yi- De Chuang."Surface Defects: Possible Source of Room Temperature Ferromagnetism in Co-Doped ZnO Nanorods."The Journal of Physical Chemistry C
117.17 (2013) 8968-8973. DOI
Ong, Shyue P, William D Richards, Anubhav Jain, Geoffroy Hautier, Michael Kocher, Shreyas Cholia, Dan Gunter, Vincent L Chevrier, Kristin A Persson, and Gerbrand Ceder."Python Materials Genomics (pymatgen): A robust, open-source python library for materials analysis."Computational Materials Science
68 (2013) 314-319. DOI
Karim, Altaf, Sonia Fosse, and Kristin A Persson."Surface structure and equilibrium particle shape of the LiMn2O4 spinel from first-principles calculations."Physical Review B
87.7 (2013). DOI
Wu, Yabi, Predrag Lazic, Geoffroy Hautier, Kristin A Persson, and Gerbrand Ceder."First principles high throughput screening of oxynitrides for water-splitting photocatalysts."Energy & Environmental Science
6.1 (2013) 157-168. DOI
2012
Gunter, Dan, Shreyas Cholia, Anubhav Jain, Michael Kocher, Kristin A Persson, Lavanya Ramakrishnan, Shyue P Ong, and Gerbrand Ceder."Community Accessible Datastore of High-Throughput Calculations: Experiences from the Materials Project."High Performance Computing, Networking, Storage and Analysis (SCC) 2012
(2012) 1244-1251. DOI