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Catalysis

Working Paper

Understanding and Breaking Scaling Relations in Single-Site Catalysis: Methane-to-methanol Conversion by Fe(IV)=O

Terry Gani, Heather Janine Kulik

Version 1 posted 24 October 2017

1,083

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Catalysis

Working Paper

Directed Evolution of P450 Fatty Acid Decarboxylases via High-Throughput Screening Towards Improved Catalytic Activity

Huifang Xu, Weinan Liang, Linlin Ning, Yuanyuan Jiang, Wenxia Yang, Cong Wang, Feifei Qi, Li Ma, Lei Du, Laurent Fourage, Yongjin J. Zhou, Shengying Li

Version 1 posted 11 September 2019

682

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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

1,194

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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

327

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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

1,022

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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

1,139

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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

618

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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

733

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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

1,417

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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

710

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2

Citations

Refine Search

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

Understanding and Breaking Scaling Relations in Single-Site Catalysis: Methane-to-methanol Conversion by Fe(IV)=O

Directed Evolution of P450 Fatty Acid Decarboxylases via High-Throughput Screening Towards Improved Catalytic Activity

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

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

Descriptors for Electron and Hole Charge Carriers in Metal Oxides

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

A Computational Survey of Semiconductors for Power Electronics

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

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

43 results in Keywords: High-throughput Screening