List of works - Anubhav Jain

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

scientific article published on 03 October 2016

A computational assessment of the electronic, thermoelectric, and defect properties of bournonite (CuPbSbS3) and related substitutions

scientific article published on 17 February 2017

A high-throughput infrastructure for density functional theory calculations

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

scientific article published on 05 December 2019

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

article

Accelerating Electrolyte Discovery for Energy Storage with High-Throughput Screening

scientific article

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

scholarly article in Physical Review B, vol. 85 no. 15, April 2012

An ab initio electronic transport database for inorganic materials

scientific article

An automatically curated first-principles database of ferroelectrics

scientific article published on 03 March 2020

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

scientific article published on 11 July 2020

Assessing High-Throughput Descriptors for Prediction of Transparent Conductors

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

scholarly article by Kiran Mathew et al published November 2017 in Computational Materials Science

Benchmarking Coordination Number Prediction Algorithms on Inorganic Crystal Structures

scientific article published on 08 January 2021

Charting the complete elastic properties of inorganic crystalline compounds

scientific article

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

article

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

Computational Design of New Magnesium Electrolytes with Improved Properties

scholarly article by Xiaohui Qu et al published 25 July 2017 in Journal of Physical Chemistry C

Computational and experimental investigation of TmAgTe2 and XYZ2 compounds, a new group of thermoelectric materials identified by first-principles high-throughput screening

article published in 2015

Correction: Computational and experimental investigation of TmAgTe2 and XYZ2 compounds, a new group of thermoelectric materials identified by first-principles high-throughput screening

scholarly article published in Journal of Materials Chemistry C

Corrigendum to “Ab initio screening of metal sorbents for elemental mercury capture in syngas streams” [Chem. Eng. Sci. 65 (2010) 3025–3033]

article

Data mined ionic substitutions for the discovery of new compounds

scientific article

Designing Multielectron Lithium-Ion Phosphate Cathodes by Mixing Transition Metals

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

Evaluation of sulfur spinel compounds for multivalent battery cathode applications

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

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

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

scientific article published on 01 February 2015

Formation enthalpies by mixing GGA and GGA+Ucalculations

scholarly article in Physical Review B, vol. 84 no. 4, July 2011

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

article by Geoffroy Hautier et al published 10 May 2012 in Journal of Materials Science

IFermi: A python library for Fermi surface generation and analysis

scientific article published on 17 March 2021

Large scale computational screening and experimental discovery of novel materials for high temperature CO2 capture

article by Matthew T. Dunstan et al published 2016 in Energy and Environmental Science

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

scientific article published on 22 April 2020

Materials Design Rules for Multivalent Ion Mobility in Intercalation Structures

article

Matminer: An open source toolkit for materials data mining

Metal phosphides as potential thermoelectric materials

New Light-Harvesting Materials Using Accurate and Efficient Bandgap Calculations

scientific article published on 21 August 2014

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

article by Anubhav Jain et al published April 2016 in Journal of Materials Research

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

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

Performance of genetic algorithms in search for water splitting perovskites

scholarly article by Anubhav Jain et al published 24 May 2013 in Journal of Materials Science

Phosphates as Lithium-Ion Battery Cathodes: An Evaluation Based on High-Throughputab InitioCalculations

article

Predicting the volumes of crystals

Recent advances and applications of deep learning methods in materials science

scientific article published in 2022

Relating voltage and thermal safety in Li-ion battery cathodes: a high-throughput computational study

scientific article published on February 2015

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

Text-mined dataset of gold nanoparticle synthesis procedures, morphologies, and size entities

scientific article published in 2022

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

article by Xiaohui Qu et al published June 2015 in Computational Materials Science

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

article by Shyue Ping Ong et al published February 2015 in Computational Materials Science

The thermodynamic scale of inorganic crystalline metastability

scientific article

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

article by Shyue Ping Ong et al published March 2010 in Electrochemistry Communications

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

Unsupervised word embeddings capture latent knowledge from materials science literature

scientific article published on 03 July 2019

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

scholarly article by Shyue Ping Ong et al published 2011 in Energy and Environmental Science

List of works by Anubhav Jain

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

A computational assessment of the electronic, thermoelectric, and defect properties of bournonite (CuPbSbS3) and related substitutions

A high-throughput infrastructure for density functional theory calculations

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

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

Accelerating Electrolyte Discovery for Energy Storage with High-Throughput Screening

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

An ab initio electronic transport database for inorganic materials

An automatically curated first-principles database of ferroelectrics

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

Assessing High-Throughput Descriptors for Prediction of Transparent Conductors

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

Benchmarking Coordination Number Prediction Algorithms on Inorganic Crystal Structures

Charting the complete elastic properties of inorganic crystalline compounds

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

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

Computational Design of New Magnesium Electrolytes with Improved Properties

Computational and experimental investigation of TmAgTe2 and XYZ2 compounds, a new group of thermoelectric materials identified by first-principles high-throughput screening

Correction: Computational and experimental investigation of TmAgTe2 and XYZ2 compounds, a new group of thermoelectric materials identified by first-principles high-throughput screening

Corrigendum to “Ab initio screening of metal sorbents for elemental mercury capture in syngas streams” [Chem. Eng. Sci. 65 (2010) 3025–3033]

Data mined ionic substitutions for the discovery of new compounds

Designing Multielectron Lithium-Ion Phosphate Cathodes by Mixing Transition Metals

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

Evaluation of sulfur spinel compounds for multivalent battery cathode applications

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

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

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

Formation enthalpies by mixing GGA and GGA+Ucalculations

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

IFermi: A python library for Fermi surface generation and analysis

Large scale computational screening and experimental discovery of novel materials for high temperature CO2 capture

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

Materials Design Rules for Multivalent Ion Mobility in Intercalation Structures

Matminer: An open source toolkit for materials data mining

Metal phosphides as potential thermoelectric materials

New Light-Harvesting Materials Using Accurate and Efficient Bandgap Calculations

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

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

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

Performance of genetic algorithms in search for water splitting perovskites

Phosphates as Lithium-Ion Battery Cathodes: An Evaluation Based on High-Throughputab InitioCalculations

Predicting the volumes of crystals

Recent advances and applications of deep learning methods in materials science

Relating voltage and thermal safety in Li-ion battery cathodes: a high-throughput computational study

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

Text-mined dataset of gold nanoparticle synthesis procedures, morphologies, and size entities

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

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

The thermodynamic scale of inorganic crystalline metastability

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

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

Unsupervised word embeddings capture latent knowledge from materials science literature

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

YCuTe2: a member of a new class of thermoelectric materials with CuTe4-based layered structure