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Theoretical and Computational Chemistry

Working Paper

Can Machine Learning Find Extraordinary Materials?

Steven Kauwe, Jake Graser, Ryan Murdock, Taylor Sparks

Version 1 posted 09 August 2019

1,753

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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

325

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Inorganic Chemistry

Working Paper

Rapid Prediction of Anisotropic Lattice Thermal Conductivity: Application to Layered Materials

Robert McKinney, Prashun Gorai, Eric S. Toberer, Vladan Stevanovic

Version 1 posted 10 December 2018

1,014

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Materials Science

Working Paper

An Evolutionary Algorithm for the Discovery of Porous Organic Cages

Enrico Berardo, Lukas Turcani, Marcin Miklitz, Kim Jelfs

Version 1 posted 10 August 2018

664

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Theoretical and Computational Chemistry

Working Paper

A Graph Neural Network for Predicting Energy and Stability of Known and Hypothetical Crystal Structures

Shubham Pandey, Jiaxing Qu, Vladan Stevanovic, Peter St. John, Prashun Gorai

Version 1 posted 16 April 2021

949

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2

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Materials Science

Working Paper

NMR-Enhanced Crystallography Aids Open Metal-Organic Framework Discovery Using Solvent-Free Accelerated Aging

Christopher A. O’Keefe, Cristina Mottillo, László Fábián, Tomislav Friscic, Robert W. Schurko

Version 1 posted 17 June 2019

528

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Theoretical and Computational Chemistry

Working Paper

Large–Scale Computational Screening of Molecular Organic Semiconductors Using Crystal Structure Prediction

Jack Yang, Sandip De, Joshua E Campbell, Sean Li, Michele Ceriotti, Graeme Day

Version 2 posted 27 April 2018

1,115

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Materials Science

Working Paper

Screening and characterization of ternary oxides for high temperature carbon capture

Michael Gaultois, Matthew T Dunstan, Adam W Bateson, Martin Chan, Clare P Grey

Version 2 posted 13 March 2018

1,041

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Theoretical and Computational Chemistry

Working Paper

Machine Learning for Organic Cage Property Prediction

Lukas Turcani, Rebecca L. Greenaway, Kim Jelfs

Version 3 posted 30 November 2018

1,501

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Inorganic Chemistry

Working Paper

A Computational Survey of Semiconductors for Power Electronics

Prashun Gorai, Robert McKinney, Nancy Haegel, Andriy Zakutayev, Vladan Stevanovic

Version 1 posted 16 May 2019

758

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43 results in Materials discovery in Keywords: Materials discovery

Can Machine Learning Find Extraordinary Materials?

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

Rapid Prediction of Anisotropic Lattice Thermal Conductivity: Application to Layered Materials

An Evolutionary Algorithm for the Discovery of Porous Organic Cages

A Graph Neural Network for Predicting Energy and Stability of Known and Hypothetical Crystal Structures

NMR-Enhanced Crystallography Aids Open Metal-Organic Framework Discovery Using Solvent-Free Accelerated Aging

Large–Scale Computational Screening of Molecular Organic Semiconductors Using Crystal Structure Prediction

Screening and characterization of ternary oxides for high temperature carbon capture

Machine Learning for Organic Cage Property Prediction

A Computational Survey of Semiconductors for Power Electronics

43 results in Keywords: Materials discovery