Anubhav Jain

Anubhav Jain

Contact Information

Phone: 510-486-6894

Awards

Early Scientific Career Award: Anubhav Jain -  November 18th 2021

For interdisciplinary work in developing software tools and techniques that have made it possible for research groups worldwide to design new functional materials for energy applications through computational screening, and for pioneering work in the field of materials informatics.

DOE Early Career Research Program Award -  May 6th 2015

Lawrence Berkeley National Laboratory’s (Berkeley Lab’s) Anubhav Jain received a $2.5 million financial award from the Early Career Research Program managed by the U.S. Department of Energy’s Office of Science. Jain is a Research Scientist/Chemist in Berkeley Lab’s Environmental Technology Area (ETA), where he focuses on new materials discovery using high-throughput computations. He won the award for his project, “Unraveling Principles for Targeted Band Structure Design Using High‐Throughput Computation with Application to Thermoelectrics Materials Discovery.”

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Publications

2022

Optical emissivity dataset of multi-material heterogeneous designs generated with automated figure extractionAbstract

Authors: Baibakova, Viktoriia; Mahmoud Elzouka; Sean D Lubner; Ravi S Prasher, and Anubhav Jain.
12/2022

Chemical and structural evolutions of Li–Mn-rich layered electrodes at different current densities

Authors: He, Xin; Jue Wu; Zhuoying Zhu; Haodong Liu; Ning Li; Dong Zhou; Xu Hou; Jun Wang; Haowei Zhang; Dominic Bresser; Yanbao Fu; Matthew J Crafton; Bryan D McCloskey; Yan Chen; Ke An; Ping Liu; Anubhav Jain; Jie Li; Wanli Yang; Yong Yang; Martin Winter, and Robert Kostecki.
10/2022

Thermal fluids with high specific heat capacity through reversible Diels-Alder reactions

Authors: Lilley, Drew; Peiyuan Yu; Jason Ma; Anubhav Jain, and Ravi S Prasher.
01/2022

2021

A simple model for the entropy of melting of monatomic liquids

Authors: Lilley, Drew; Anubhav Jain, and Ravi S Prasher.
02/2021

2020

High Thermoelectric Performance and Defect Energetics of Multipocketed Full Heusler Compounds

Authors: Park, Junsoo; Yi Xia; Alex M Ganose; Anubhav Jain, and Vidvuds Ozoliņš.
08/2020

A critical examination of compound stability predictions from machine-learned formation energies

Authors: Bartel, Christopher J; Amalie Trewartha; Qi Wang; Alexander Dunn; Anubhav Jain, and Gerbrand Ceder.
07/2020

Aqueous Diels–Alder reactions for thermochemical storage and heat transfer fluids identified using density functional theory

Authors: Spotte‐Smith, Evan WalterCla; Peiyuan Yu; Samuel M Blau; Ravi S Prasher, and Anubhav Jain.
07/2020

Photovoltaic String Sizing Using Site-Specific Modeling

Authors: Karin, Todd, and Anubhav Jain.
05/2020

Computational discovery of promising new n-type dopable ABX Zintl thermoelectric materials

Authors: Gorai, Prashun; Alex Ganose; Alireza Faghaninia; Anubhav Jain, and Vladan Stevanović.
04/2020

Machine Learning Chemical Guidelines for Engineering Electronic Structures in Half-Heusler Thermoelectric Materials

Authors: Dylla, Maxwell T; Alexander Dunn; Shashwat Anand; Anubhav Jain, and G. G Jeffrey Snyder.
04/2020

An automatically curated first-principles database of ferroelectrics

Authors: Smidt, Tess E; Stephanie A Mack; Sebastian E Reyes-Lillo; Anubhav Jain, and Jeffrey B Neaton.
03/2020

Local structure order parameters and site fingerprints for quantification of coordination environment and crystal structure similarity

Authors: Zimmermann, Nils E. R, and Anubhav Jain.
02/2020

propnet: A Knowledge Graph for Materials Science

Authors: Mrdjenovich, David; Matthew K Horton; Joseph H Montoya; Christian M Legaspi; Shyam Dwaraknath; Vahe Tshitoyan; Anubhav Jain, and Kristin A Persson.
02/2020

Reducing Interanalyst Variability in Photovoltaic Degradation Rate Assessments

Authors: Jordan, Dirk C; Wei Luo; Anubhav Jain; Mashad U Saleh; Heidi von Korff; Yang Hu; Jean-Nicolas Jaubert; Fotis Mavromatakis; Chris Deline; Michael Deceglie; Ambarish Nag; Gregory M Kimball; Adam B Shinn; Jim J John; Aaesha A Alnuaimi, and Ammar B.A Elnosh.
01/2020

2019

Robocrystallographer: automated crystal structure text descriptions and analysisAbstract

Authors: Ganose, Alex, and Anubhav Jain.
07/2019

Unsupervised word embeddings capture latent knowledge from materials science literature

Authors: Tshitoyan, Vahe; John Dagdelen; Leigh Weston; Alexander Dunn; Ziqin Rong; Olga Kononova; Kristin A Persson; Gerbrand Ceder, and Anubhav Jain.
07/2019

Revelation of Inherently High Mobility Enables Mg 3Sb 2as a Sustainable Alternative to n‐Bi2 Te 3 Thermoelectrics

Authors: Shi, Xuemin; Cheng Sun; Zhonglin Bu; Xinyue Zhang; Yixuan Wu; Siqi Lin; Wen Li; Alireza Faghaninia; Anubhav Jain, and Yanzhong Pei.
06/2019

Automatic Detection of Clear-Sky Periods From Irradiance Data

Authors: Ellis, Benjamin H; Michael Deceglie, and Anubhav Jain.
05/2019

Automatic Detection of Clear-Sky Periods From Irradiance Data

Authors: Ellis, Benjamin H; Michael Deceglie, and Anubhav Jain.
05/2019

New horizons in thermoelectric materials: Correlated electrons, organic transport, machine learning, and more

Authors: Urban, Jeffrey J; Akanksha K Menon; Zhiting Tian; Anubhav Jain, and Kedar Hippalgaonkar.
05/2019

Enhanced Thermochemical Heat Capacity of Liquids: Molecular to Macroscale Modeling

Authors: Yu, Peiyuan; Anubhav Jain, and Ravi S Prasher.
03/2019

A transferable machine-learning framework linking interstice distribution and plastic heterogeneity in metallic glasses

Authors: Wang, Qi, and Anubhav Jain.
01/2019

Origins of ultralow thermal conductivity in 1-2-1-4 quaternary selenides

Authors: 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. G Jeffrey Snyder.
01/2019

2018

Assessing High-Throughput Descriptors for Prediction of Transparent Conductors

Authors: Woods-Robinson, Rachel; Danny Broberg; Alireza Faghaninia; Anubhav Jain; Shyam S Dwaraknath, and Kristin A Persson.
10/2018

First-principles calculations and experimental studies of XYZ2 thermoelectric compounds: detailed analysis of van der Waals interactions

Authors: 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. G Jeffrey Snyder; Hong Zhu, and Mary Anne White.
10/2018

Harnessing the Materials Project for machine-learning and accelerated discoveryAbstract

Authors: Ye, Weike; Chi Chen; Shyam S Dwaraknath; Anubhav Jain; Shyue Ping Ong, and Kristin A Persson.
09/2018

Low-Symmetry Rhombohedral GeTe Thermoelectrics

Authors: Li, Juan; Xinyue Zhang; Zhiwei Chen; Siqi Lin; Wen Li; Jiahong Shen; Ian T Witting; Alireza Faghaninia; Yue Chen; Anubhav Jain; Lidong Chen; G. G Jeffrey Snyder, and Yanzhong Pei.
05/2018

Matminer: An open source toolkit for materials data mining

Authors: 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 D Asta; Kristin A Persson; G. G Jeffrey Snyder; Ian Foster, and Anubhav Jain.
05/2018

Predicting the volumes of crystals

Authors: Chu, Iek-heng; Sayan Roychowdhury; Daehui Han; Anubhav Jain, and Shyue Ping Ong.
04/2018

2017

Promising thermoelectric performance in van der Waals layered SnSe2

Authors: Wu, Yixuan; Wen Li; Alireza Faghaninia; Zhiwei Chen; Juan Li; Xinyue Zhang; Bo Gao; Siqi Lin; Binqiang Zhou; Anubhav Jain, and Yanzhong Pei.
12/2017

Assessing Local Structure Motifs Using Order Parameters for Motif Recognition, Interstitial Identification, and Diffusion Path Characterization

Authors: Zimmermann, Nils E. R; Matthew K Horton; Anubhav Jain, and Maciej Haranczyk.
11/2017

Metal phosphides as potential thermoelectric materials

Authors: Pöhls, Jan-Hendrik; Alireza Faghaninia; Guido Petretto; Umut Aydemir; Francesco Ricci; Guodong Li; Max Wood; Saneyuki Ohno; Geoffroy Hautier; G. G Jeffrey Snyder; Gian-Marco Rignanese; Anubhav Jain, and Mary Anne White.
11/2017

Atomate: A high-level interface to generate, execute, and analyze computational materials science workflows

Authors: 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.
08/2017

An ab initio electronic transport database for inorganic materials

Authors: Ricci, Francesco; Wei Chen; Umut Aydemir; G. G Jeffrey Snyder; Gian-Marco Rignanese; Anubhav Jain, and Geoffroy Hautier.
07/2017

Computational Design of New Magnesium Electrolytes with Improved Properties

Authors: Qu, Xiaohui; Yong Zhang; Nav Nidhi Rajput; Anubhav Jain; Edward Maginn, and Kristin A Persson.
07/2017

A computational assessment of the electronic, thermoelectric, and defect properties of bournonite (CuPbSbS 3) and related substitutions

Authors: Faghaninia, Alireza; Guodong Yu; Umut Aydemir; Max Wood; Wei Chen; Gian-Marco Rignanese; G. G Jeffrey Snyder; Geoffroy Hautier, and Anubhav Jain.
02/2017

Effective mass and Fermi surface complexity factor from ab initio band structure calculations

Authors: Gibbs, Zachary M; Francesco Ricci; Guodong Li; Hong Zhu; Kristin A Persson; Gerbrand Ceder; Geoffroy Hautier; Anubhav Jain, and G. G Jeffrey Snyder.
02/2017

2016

New opportunities for materials informatics: Resources and data mining techniques for uncovering hidden relationshipsAbstract

Authors: Jain, Anubhav; Geoffroy Hautier; Shyue Ping Ong, and Kristin A Persson.
04/2018

The thermodynamic scale of inorganic crystalline metastability

Authors: Sun, Wenhao; Stephen T Dacek; Shyue Ping Ong; Geoffroy Hautier; Anubhav Jain; William D Richards; Anthony C Gamst; Kristin A Persson, and Gerbrand Ceder.
11/2016

Evaluation of sulfur spinel compounds for multivalent battery cathode applications

Authors: Liu, Miao; Anubhav Jain; Ziqin Rong; Xiaohui Qu; Pieremanuele Canepa; Rahul Malik; Gerbrand Ceder, and Kristin A Persson.
10/2016

Research Update: The materials genome initiative: Data sharing and the impact of collaborative ab initio databases

Authors: Jain, Anubhav; Kristin A Persson, and Gerbrand Ceder.
05/2016

Understanding thermoelectric properties from high-throughput calculations: trends, insights, and comparisons with experiment

Authors: Chen, Wei; Jan-Hendrik Pöhls; Geoffroy Hautier; Danny Broberg; Saurabh Bajaj; Umut Aydemir; Zachary M Gibbs; Hong Zhu; Mark D Asta; G. G Jeffrey Snyder; Bryce Meredig; Mary Anne White; Kristin A Persson, and Anubhav Jain.
05/2016

Large scale computational screening and experimental discovery of novel materials for high temperature CO 2 capture

Authors: 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.
04/2016

A Statistical Learning Framework for Materials Science: Application to Elastic Moduli of k-nary Inorganic Polycrystalline Compounds

Authors: de Jong, Maarten; Wei Chen; Randy Notestine; Kristin A Persson; Gerbrand Ceder; Anubhav Jain; Mark D Asta, and Anthony C Gamst.
01/2016

Computational predictions of energy materials using density functional theory

Authors: Jain, Anubhav; Yongwoo Shin, and Kristin A Persson.
01/2016

YCuTe 2 : a member of a new class of thermoelectric materials with CuTe 4 -based layered structure

Authors: 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 D Asta; Gerbrand Ceder; Mary Anne White; Kristin A Persson; Anubhav Jain, and G. G Jeffrey Snyder.
01/2016

2015

FireWorks: a dynamic workflow system designed for high-throughput applications

Authors: 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.
12/2015

Computational and experimental investigation of TmAgTe 2 and XYZ 2 compounds, a new group of thermoelectric materials identified by first-principles high-throughput screening

Authors: 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. G Jeffrey Snyder; Kristin A Persson, and Gerbrand Ceder.
11/2015

Supramolecular Perylene Bisimide-Polysulfide Gel Networks as Nanostructured Redox Mediators in Dissolved Polysulfide Lithium–Sulfur Batteries

Authors: 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.
10/2015

A Community Contribution Framework for Sharing Materials Data with Materials Project

Authors: Huck, Patrick; Anubhav Jain; Dan Gunter; Donald Winston, and Kristin A Persson.
08/2015

Materials Design Rules for Multivalent Ion Mobility in Intercalation Structures

Authors: Rong, Ziqin; Rahul Malik; Pieremanuele Canepa; Sai Gautam Gopalakrishnan; Miao Liu; Anubhav Jain; Kristin A Persson, and Gerbrand Ceder.
08/2015

The Electrolyte Genome project: A big data approach in battery materials discovery

Authors: 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.
06/2015

Charting the complete elastic properties of inorganic crystalline compounds

Authors: de Jong, Maarten; Wei Chen; Thomas Angsten; Anubhav Jain; Randy Notestine; Anthony C Gamst; Marcel Sluiter; Chaitanya Krishna Ande; Sybrand van der Zwaag; Jose J Plata; Cormac Toher; Stefano Curtarolo; Gerbrand Ceder; Kristin A Persson, and Mark D Asta.
03/2015

Spinel compounds as multivalent battery cathodes: a systematic evaluation based on ab initio calculations

Authors: Liu, Miao; Ziqin Rong; Rahul Malik; Pieremanuele Canepa; Anubhav Jain; Gerbrand Ceder, and Kristin A Persson.
03/2015

The Materials Application Programming Interface (API): A simple, flexible and efficient API for materials data based on REpresentational State Transfer (REST) principles

Authors: Ong, Shyue P; Shreyas Cholia; Anubhav Jain; Miriam Brafman; Dan Gunter; Gerbrand Ceder, and Kristin A Persson.
02/2015

Accelerating Electrolyte Discovery for Energy Storage with High-Throughput Screening

Authors: Cheng, Lei; Rajeev S Assary; Xiaohui Qu; Anubhav Jain; Shyue P Ong; Nav Nidhi Rajput; Kristin A Persson, and Larry A Curtiss.
01/2015

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

Authors: Yu, Jie; Qimin Yan; Wei Chen; Anubhav Jain; Jeffrey B Neaton, and Kristin A Persson.
01/2015

2014

New Light-Harvesting Materials Using Accurate and Efficient Bandgap Calculations

Authors: 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.
08/2014

2013

Performance of genetic algorithms in search for water splitting perovskites

Authors: Jain, Anubhav; Ivano E Castelli; Geoffroy Hautier; David H Bailey, and Karsten W Jacobsen.
10/2013

Commentary: The Materials Project: A materials genome approach to accelerating materials innovation

Authors: 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.
07/2013

Designing Multi-Electron Lithium-Ion Phosphate Cathodes by Mixing Transition Metals

Authors: Hautier, Geoffroy; Anubhav Jain, and Tim Mueller.
05/2013

Python Materials Genomics (pymatgen): A robust, open-source python library for materials analysis

Authors: 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.
02/2013

2012

Community Accessible Datastore of High-Throughput Calculations: Experiences from the Materials Project

Authors: Gunter, Dan; Shreyas Cholia; Anubhav Jain; Michael Kocher; Kristin A Persson; Lavanya Ramakrishnan; Shyue P Ong, and Gerbrand Ceder.
11/2012

From the computer to the laboratory: materials discovery and design using first-principles calculations

Authors: Hautier, Geoffroy; Anubhav Jain, and Shyue P Ong.
11/2012

A Computational Investigation of Li9M3(P2O7)3(PO4)2 (M = V, Mo) as Cathodes for Li Ion Batteries

Authors: Jain, Anubhav; Geoffroy Hautier; Charles J Moore; Byoungwoo Kang; Jinhyuk Lee; Hailong Chen; Nancy Twu, and Gerbrand Ceder.
05/2012

Carbonophosphates: A New Family of Cathode Materials for Li-Ion Batteries Identified Computationally

Authors: Chen, Hailong; Geoffroy Hautier; Anubhav Jain; Charles J Moore; Byoungwoo Kang; Robert E Doe; Lijun Wu; Yime Zhu; Yuanzhi Tang, and Gerbrand Ceder.
05/2012

Accuracy of density functional theory in predicting formation energies of ternary oxides from binary oxides and its implication on phase stability

Authors: Hautier, Geoffroy; Shyue P Ong; Anubhav Jain; Charles J Moore, and Gerbrand Ceder.
04/2012

Improved Capacity Retention for LiVO2 by Cr Substitution

Authors: Ma, XiaoHui; Geoffroy Hautier; Anubhav Jain; Robert E Doe, and Gerbrand Ceder.
02/2012

2011

Recharging lithium battery research with first-principles methods

Authors: Ceder, Gerbrand; Geoffroy Hautier; Anubhav Jain, and Shyue P Ong.
02/2012

Novel mixed polyanions lithium-ion battery cathode materials predicted by high-throughput ab initio computations

Authors: Hautier, Geoffroy; Anubhav Jain; Hailong Chen; Charles J Moore; Shyue P Ong, and Gerbrand Ceder.
11/2011

Evaluation of tavorite-structured cathode materials for lithium-ion batteries using high-throughput computing

Authors: Mueller, Tim; Geoffroy Hautier; Anubhav Jain, and Gerbrand Ceder.
09/2011

Voltage, stability and diffusion barrier differences between sodium-ion and lithium-ion intercalation materials

Authors: Ong, Shyue P; Vincent L Chevrier; Geoffroy Hautier; Anubhav Jain; Charles J Moore; Sangtae Kim; XiaoHui Ma, and Gerbrand Ceder.
09/2011

Phosphates as Lithium-Ion Battery Cathodes: An Evaluation Based on High-Throughput Ab Initio Calculations

Authors: Hautier, Geoffroy; Anubhav Jain; Shyue P Ong; Byoungwoo Kang; Charles J Moore; Robert E Doe, and Gerbrand Ceder.
08/2011

Formation enthalpies by mixing GGA and GGA+ U calculations

Authors: Jain, Anubhav; Geoffroy Hautier; Shyue P Ong; Charles J Moore; Christopher C Fischer; Kristin A Persson, and Gerbrand Ceder.
07/2011

A high-throughput infrastructure for density functional theory calculations

Authors: Jain, Anubhav; Geoffroy Hautier; Charles J Moore; Shyue P Ong; Christopher C Fischer; Tim Mueller; Kristin A Persson, and Gerbrand Ceder.
06/2011

Synthesis and Electrochemical Properties of Monoclinic LiMnBO3 as a Li Intercalation Material

Authors: Kim, Jae C; Charles J Moore; Byoungwoo Kang; Geoffroy Hautier; Anubhav Jain, and Gerbrand Ceder.
03/2011

Data Mined Ionic Substitutions for the Discovery of New Compounds

Authors: Hautier, Geoffroy; Christopher C Fischer; Virginie Ehrlacher; Anubhav Jain, and Gerbrand Ceder.
01/2011

2010

Finding Nature’s Missing Ternary Oxide Compounds Using Machine Learning and Density Functional Theory

Authors: Hautier, Geoffroy; Christopher C Fischer; Anubhav Jain; Tim Mueller, and Gerbrand Ceder.
06/2010

Ab initio screening of metal sorbents for elemental mercury capture in syngas streams

Authors: Jain, Anubhav; S.-A Seyed-Reihani; Christopher C Fischer; David J Couling; Gerbrand Ceder, and William H Green.
05/2010

Thermal stabilities of delithiated olivine MPO4 (M=Fe, Mn) cathodes investigated using first principles calculations

Authors: Ong, Shyue P; Anubhav Jain; Geoffroy Hautier; Byoungwoo Kang, and Gerbrand Ceder.
03/2010

2007

Are you centered? An automatic crystal-centering method for high-throughput macromolecular crystallography

Authors: Jain, Anubhav, and Vivian Stojanoff.
07/2007