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Energy

Working Paper

Computational Design of Thermoelectric Alloys Through Optimization of Transport and Dopability

Jiaxing Qu, Adam Balvanz, Sviatoslav Baranets, Svilen Bobev, Prashun Gorai

Version 1 posted 22 September 2021

475

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Materials Chemistry

Working Paper

Upper-Bound Energy Minimization to Search for Stable Functional Materials with Graph Neural Networks

Jeffrey N. Law, Shubham Pandey, Prashun Gorai, Peter C. St. John

Version 2 posted 26 September 2022

657

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Inorganic Chemistry

Working Paper

High-throughput Computational Evaluation of Low Symmetry Pd2L4 Cages to Aid in System Design

Andrew Tarzia, James Lewis, Kim Jelfs

Version 1 posted 20 May 2021

306

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Materials Chemistry

Working Paper

Computer-assisted discovery and rational synthesis of ternary oxides

Joseph Montoya, Carolyn Grimley, Muratahan Aykol, Colin Ophus, Hadas Sternlicht, Benjamin H. Savitzky, Andrew M. Minor, Steven Torrisi, Jackson Goedjen, Ching-Chang Chung, Andrew Comstock, Shijing Sun

Version 1 posted 28 April 2023

697

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1

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Materials Science

Working Paper

DiSCoVeR: a Materials Discovery Screening Tool for High Performance, Unique Chemical Compositions

Sterling Baird, Tran Diep, Taylor Sparks

Version 3 posted 27 October 2021

609

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Theoretical and Computational Chemistry

Working Paper

Discovery of lead low-potential radical candidates for organic radical polymer batteries with machine-learning-assisted virtual screening

Cheng-Han Li, Daniel Tabor

Version 1 posted 31 January 2022

224

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Materials Chemistry

Working Paper

Explainable Graph Neural Networks for Organic Cages

Qi Yuan, Filip Szczypiński, Kim Jelfs

Version 1 posted 18 November 2021

404

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1

Citations

Inorganic Chemistry

Working Paper

New n-type Zintl Phases for Thermoelectrics: Discovery, Structural Characterization and Band Engineering of the Compounds A2CdP2 (A = Sr, Ba, Eu)

Adam Balvanz, Jiaxing Qu, Sviatoslav Baranets, Elif Ertekin, Prashun Gorai, Svilen Bobev

Version 1 posted 19 October 2020

586

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Theoretical and Computational Chemistry

Working Paper

Computational Discovery of Promising New n-type Dopable ABX Zintl Thermoelectric Materials

Prashun Gorai, Alex Ganose, Alireza Faghaninia, Anubhav Jain, Vladan Stevanovic

Version 1 posted 07 February 2020

812

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Inorganic Chemistry

Working Paper

Doping by Design: Finding New n-type Dopable ABX4 Zintl Phases for Thermoelectrics

Jiaxing Qu, Vladan Stevanovic, Elif Ertekin, Prashun Gorai

Version 1 posted 24 August 2020

389

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1

Citations

Refine Search

39 results in Materials Discovery in Keywords: Materials Discovery

Computational Design of Thermoelectric Alloys Through Optimization of Transport and Dopability

Upper-Bound Energy Minimization to Search for Stable Functional Materials with Graph Neural Networks

High-throughput Computational Evaluation of Low Symmetry Pd2L4 Cages to Aid in System Design

Computer-assisted discovery and rational synthesis of ternary oxides

DiSCoVeR: a Materials Discovery Screening Tool for High Performance, Unique Chemical Compositions

Discovery of lead low-potential radical candidates for organic radical polymer batteries with machine-learning-assisted virtual screening

Explainable Graph Neural Networks for Organic Cages

New n-type Zintl Phases for Thermoelectrics: Discovery, Structural Characterization and Band Engineering of the Compounds A2CdP2 (A = Sr, Ba, Eu)

Computational Discovery of Promising New n-type Dopable ABX Zintl Thermoelectric Materials

Doping by Design: Finding New n-type Dopable ABX4 Zintl Phases for Thermoelectrics

39 results in Keywords: Materials Discovery