Publications

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2019
Ellis, Benjamin H, Michael Deceglie, and Anubhav Jain. "Automatic Detection of Clear-Sky Periods From Irradiance Data." IEEE Journal of Photovoltaics 9.4 (2019) 998 - 1005.
Ellis, Benjamin H, Michael Deceglie, and Anubhav Jain. "Automatic Detection of Clear-Sky Periods From Irradiance Data." IEEE Journal of Photovoltaics 9.4 (2019) 998 - 1005.
Yu, Peiyuan, Anubhav Jain, and Ravi S Prasher. "Enhanced Thermochemical Heat Capacity of Liquids: Molecular to Macroscale Modeling." Nanoscale and Microscale Thermophysical Engineering 23.3 (2019) 235 - 246.
Urban, Jeffrey J, Akanksha K Menon, Zhiting Tian, Anubhav Jain, and Kedar Hippalgaonkar. "New horizons in thermoelectric materials: Correlated electrons, organic transport, machine learning, and more." Journal of Applied Physics 125.18 (2019) 180902.
Kuo, Jimmy Jiahong, Umut Aydemir, Jan-Hendrik Pöhls, Fei Zhou, Guodong Yu, Alireza Faghaninia, Francesco Ricci, Mary Anne White, Gian-Marco Rignanese, Geoffroy Hautier, Anubhav Jain, and G. Jeffrey Snyder. "Origins of ultralow thermal conductivity in 1-2-1-4 quaternary selenides." Journal of Materials Chemistry A 7.6 (2019) 2589 - 2596.
Shi, Xuemin, Cheng Sun, Zhonglin Bu, Xinyue Zhang, Yixuan Wu, Siqi Lin, Wen Li, Alireza Faghaninia, Anubhav Jain, and Yanzhong Pei. "Revelation of Inherently High Mobility Enables Mg 3Sb 2as a Sustainable Alternative to n‐Bi2 Te 3 Thermoelectrics." Advanced Science 6.16 (2019) 1802286.
Ganose, Alex, and Anubhav Jain. "Robocrystallographer: automated crystal structure text descriptions and analysisAbstract." MRS Communications 9.3 (2019) 874 - 881. Robocrystallographer, an open-source toolkit for analyzing crystal structures. This package combines new and existing open-source analysis tools to provide structural information, including the local coordination and polyhedral type, polyhedral connectivity, octahedral tilt angles, component-dimensionality, and molecule-within-crystal and fuzzy prototype identification. Using this information, robocrystallographer can generate text-based descriptions of crystal structures that resemble descriptions written by human crystallographers. The authors use robocrystallographer to investigate the dimensionalities of all compounds in the Materials Project database and highlight its potential in machine learning studies.
Tshitoyan, Vahe, John Dagdelen, Leigh Weston, Alexander Dunn, Ziqin Rong, Olga Kononova, Kristin A Persson, Gerbrand Ceder, and Anubhav Jain. "Unsupervised word embeddings capture latent knowledge from materials science literature." Nature 571.7763 (2019) 95 - 98.
2018
Woods-Robinson, Rachel, Danny Broberg, Alireza Faghaninia, Anubhav Jain, Shyam S Dwaraknath, and Kristin A Persson. "Assessing High-Throughput Descriptors for Prediction of Transparent Conductors." Chemistry of Materials 30.22 (2018) 8375 - 8389.
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.
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.
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.
Ward, Logan, Alexander Dunn, Alireza Faghaninia, Nils ER 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.
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.
2017
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).
Zimmermann, Nils ER, 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).
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.
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.
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.
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).
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.

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