Publications
Publications by Research Area
Publications by Division
2018
Pöhls, Jan-Hendrik, Zhe Luo, Umut Aydemir, Jon-Paul Sun, Shiqiang Hao, Jiangang He, Ian G. Hill, Geoffroy Hautier, Anubhav Jain, Xiaoqin Zeng, Chris Wolverton, G. Jeffrey Snyder, Hong Zhu, and Mary Anne White."First-principles calculations and experimental studies of XYZ2 thermoelectric compounds: detailed analysis of van der Waals interactions."Journal of Materials Chemistry A
6.40 (2018) 19502 - 19519. DOI
Ye, Weike, Chi Chen, Shyam S. Dwaraknath, Anubhav Jain, Shyue Ping Ong, and Kristin A. Persson."Harnessing the Materials Project for machine-learning and accelerated discoveryAbstract."MRS Bulletin
43.9 (2018) 664 - 669. DOI
Li, Juan, Xinyue Zhang, Zhiwei Chen, Siqi Lin, Wen Li, Jiahong Shen, Ian T. Witting, Alireza Faghaninia, Yue Chen, Anubhav Jain, Lidong Chen, G. Jeffrey Snyder, and Yanzhong Pei."Low-Symmetry Rhombohedral GeTe Thermoelectrics."Joule
2.5 (2018) 976 - 987. DOI
Ward, Logan, Alexander Dunn, Alireza Faghaninia, Nils E. R. Zimmermann, Saurabh Bajaj, Qi Wang, Joseph Montoya, Jiming Chen, Kyle Bystrom, Maxwell Dylla, Kyle Chard, Mark Asta, Kristin A. Persson, G. Jeffrey Snyder, Ian Foster, and Anubhav Jain."Matminer: An open source toolkit for materials data mining."Computational Materials Science
152 (2018) 60 - 69. DOI
Chu, Iek-heng, Sayan Roychowdhury, Daehui Han, Anubhav Jain, and Shyue Ping Ong."Predicting the volumes of crystals."Computational Materials Science
146 (2018) 184 - 192. DOI
2017
Wu, Yixuan, Wen Li, Alireza Faghaninia, Zhiwei Chen, Juan Li, Xinyue Zhang, Bo Gao, Siqi Lin, Binqiang Zhou, Anubhav Jain, and Yanzhong Pei."Promising thermoelectric performance in van der Waals layered SnSe2."Materials Today Physics
3 (2017) 127 - 136. DOI
Zimmermann, Nils E. R., Matthew K. Horton, Anubhav Jain, and Maciej Haranczyk."Assessing Local Structure Motifs Using Order Parameters for Motif Recognition, Interstitial Identification, and Diffusion Path Characterization."Frontiers in Materials
4 (2017). DOI
Pöhls, Jan-Hendrik, Alireza Faghaninia, Guido Petretto, Umut Aydemir, Francesco Ricci, Guodong Li, Max Wood, Saneyuki Ohno, Geoffroy Hautier, G. Jeffrey Snyder, Gian-Marco Rignanese, Anubhav Jain, and Mary Anne White."Metal phosphides as potential thermoelectric materials."Journal of Materials Chemistry C
5.47 (2017) 12441 - 12456. DOI
Mathew, Kiran, Joseph H. Montoya, Alireza Faghaninia, Shyam S. Dwaraknath, Muratahan Aykol, Hanmei Tang, Iek-heng Chu, Tess Smidt, Brandon Bocklund, Matthew Horton, John Dagdelen, Brandon Wood, Zi-Kui Liu, Jeffrey B. Neaton, Shyue Ping Ong, Kristin A. Persson, and Anubhav Jain."Atomate: A high-level interface to generate, execute, and analyze computational materials science workflows."Computational Materials Science
139 (2017) 140 - 152. DOI
Ricci, Francesco, Wei Chen, Umut Aydemir, G. Jeffrey Snyder, Gian-Marco Rignanese, Anubhav Jain, and Geoffroy Hautier."An ab initio electronic transport database for inorganic materials."Scientific Data
4.1 (2017). DOI
Qu, Xiaohui, Yong Zhang, Nav Nidhi Rajput, Anubhav Jain, Edward Maginn, and Kristin A. Persson."Computational Design of New Magnesium Electrolytes with Improved Properties."The Journal of Physical Chemistry C
121.30 (2017) 16126 - 16136. DOI
Faghaninia, Alireza, Guodong Yu, Umut Aydemir, Max Wood, Wei Chen, Gian-Marco Rignanese, G. Jeffrey Snyder, Geoffroy Hautier, and Anubhav Jain."A computational assessment of the electronic, thermoelectric, and defect properties of bournonite (CuPbSbS 3) and related substitutions."Physical Chemistry Chemical Physics
19.9 (2017) 6743 - 6756. DOI
Gibbs, Zachary M., Francesco Ricci, Guodong Li, Hong Zhu, Kristin A. Persson, Gerbrand Ceder, Geoffroy Hautier, Anubhav Jain, and G. Jeffrey Snyder."Effective mass and Fermi surface complexity factor from ab initio band structure calculations."npj Computational Materials
3.1 (2017). DOI
2016
Jain, Anubhav, Geoffroy Hautier, Shyue Ping Ong, and Kristin A. Persson."New opportunities for materials informatics: Resources and data mining techniques for uncovering hidden relationshipsAbstract."Journal of Materials Research
31.8 (2016) 977 - 994. DOI
Sun, Wenhao, Stephen T. Dacek, Shyue Ping Ong, Geoffroy Hautier, Anubhav Jain, William D. Richards, Anthony C. Gamst, Kristin A. Persson, and Gerbrand Ceder."The thermodynamic scale of inorganic crystalline metastability."Science Advances
2.11 (2016) e1600225. DOI
Liu, Miao, Anubhav Jain, Ziqin Rong, Xiaohui Qu, Pieremanuele Canepa, Rahul Malik, Gerbrand Ceder, and Kristin A. Persson."Evaluation of sulfur spinel compounds for multivalent battery cathode applications."Energy & Environmental Science
9.10 (2016) 3201 - 3209. 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
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
Jain, Anubhav, Yongwoo Shin, and Kristin A. Persson."Computational predictions of energy materials using density functional theory."Nature Reviews Materials
1.1 (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
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