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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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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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Polymer Science

Working Paper

The Effect of Tacticity and Side Chain Structure on the Coil Dimensions of Polyolefins

Mohammad Atif Faiz Afzal, Jarod M. Younker, George Rodriguez

Version 1 posted 05 June 2018

723

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2

Citations

Analytical Chemistry

Working Paper

A Novel High-Throughput FLIPR Tetra Based Method for Capturing Highly Confluent Kinetic Data for Structure-Kinetic Relationship Guided Early Drug Discovery

Puneet Khurana, Lisa McWilliams, Jonathan Wingfield, Derek Barratt, Bharath Srinivasan

Version 1 posted 09 December 2020

355

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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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Energy

Working Paper

A Simple Chemical Guide for Finding Novel n-type Dopable Zintl Pnictide Thermoelectric Materials

Prashun Gorai, Anuj Goyal, Eric S. Toberer, Vladan Stevanovic

Version 1 posted 10 April 2019

1,011

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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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Inorganic Chemistry

Working Paper

Tracking Rearrangement of Atomic Configurations During the Conversion from FAU Zeolite to CHA Zeolite

Koki Muraoka, Yuki Sada, Atsushi Shimojima, Watcharop Chaikittisilp, Tatsuya Okubo

Version 1 posted 08 April 2019

623

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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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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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Refine Search

46 results in High-throughput Screening in Keywords: High-throughput Screening

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

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

The Effect of Tacticity and Side Chain Structure on the Coil Dimensions of Polyolefins

A Novel High-Throughput FLIPR Tetra Based Method for Capturing Highly Confluent Kinetic Data for Structure-Kinetic Relationship Guided Early Drug Discovery

Descriptors for Electron and Hole Charge Carriers in Metal Oxides

A Simple Chemical Guide for Finding Novel n-type Dopable Zintl Pnictide Thermoelectric Materials

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

Tracking Rearrangement of Atomic Configurations During the Conversion from FAU Zeolite to CHA Zeolite

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

A Computational Survey of Semiconductors for Power Electronics

46 results in Keywords: High-throughput Screening