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Theoretical and Computational Chemistry

Working Paper

Lithium Ion Conduction in Cathode Coating Materials from On-the-Fly Machine Learning

Chuhong Wang, Koutarou Aoyagi, Pandu Wisesa, Tim Mueller

Version 1 posted 15 November 2019

1,111

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Theoretical and Computational Chemistry

Working Paper

Convolutional Neural Network of Atomic Surface Structures to Predict Binding Energies for High-Throughput Screening of Catalysts

Seoin Back, Junwoong Yoon, Nianhan Tian, Wen Zhong, Kevin Tran, Zachary Ulissi

Version 1 posted 21 May 2019

1,033

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Theoretical and Computational Chemistry

Working Paper

Data-driven Discovery of Photoactive Quaternary Oxides using First-principles Machine Learning

Daniel Davies, Keith T. Butler, Aron Walsh

Version 1 posted 18 April 2019

1,131

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Theoretical and Computational Chemistry

Working Paper

High-Throughput Analysis of Materials for Chemical Looping Processes

Nicholas Singstock, Christopher Bartel, Aaron M. Holder, Charles B. Musgrave

Version 1 posted 20 February 2020

772

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Catalysis

Working Paper

Discovery of Acid-Stable Oxygen Evolution Catalysts : High-throughput Computational Screening of Equimolar Bimetallic Oxides

Seoin Back, Kevin Tran, Zachary Ulissi

Version 1 posted 10 April 2020

1,207

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Energy

Working Paper

Comparison of Computational Chemistry Methods for the Discovery of Quinone-Based Electroactive Compounds for Energy Storage

Qi Zhang, Abhishek Khetan, Süleyman Er

Version 1 posted 31 August 2020

347

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Theoretical and Computational Chemistry

Working Paper

High-Throughput Screening of Metal–organic Frameworks for Macroscale Heteroepitaxial Alignment

Andrew Tarzia, Masahide Takahashi, Paolo Falcaro, Aaron Thornton, Christian Doonan, David Huang

Version 1 posted 27 August 2018

916

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Theoretical and Computational Chemistry

Working Paper

Descriptors for Electron and Hole Charge Carriers in Metal Oxides

Daniel Davies, Christopher Savory, Jarvist Moore Frost, David Scanlon, Benjamin Morgan, Aron Walsh

Version 1 posted 03 December 2019

1,146

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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

741

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Energy

Working Paper

Discovery of Calcium-Metal Alloy Anodes for Reversible Ca-Ion Batteries

Zhenpeng Yao, Vinay I. Hegde, Alan Aspuru-Guzik, Christopher Wolverton

Version 1 posted 29 October 2018

1,454

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Refine Search

46 results in high-throughput screening in Keywords: high-throughput screening

Lithium Ion Conduction in Cathode Coating Materials from On-the-Fly Machine Learning

Convolutional Neural Network of Atomic Surface Structures to Predict Binding Energies for High-Throughput Screening of Catalysts

Data-driven Discovery of Photoactive Quaternary Oxides using First-principles Machine Learning

High-Throughput Analysis of Materials for Chemical Looping Processes

Discovery of Acid-Stable Oxygen Evolution Catalysts : High-throughput Computational Screening of Equimolar Bimetallic Oxides

Comparison of Computational Chemistry Methods for the Discovery of Quinone-Based Electroactive Compounds for Energy Storage

High-Throughput Screening of Metal–organic Frameworks for Macroscale Heteroepitaxial Alignment

Descriptors for Electron and Hole Charge Carriers in Metal Oxides

A Computational Survey of Semiconductors for Power Electronics

Discovery of Calcium-Metal Alloy Anodes for Reversible Ca-Ion Batteries

46 results in Keywords: high-throughput screening