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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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Analytical Chemistry

Working Paper

Integrated Material and Process Evaluation of Metal-Organic Frameworks Database for Energy-efficient SF6/N2 Separation

Jaehoon Cha, Seongbin Ga, Seung-Joon LEE, Soomyung Nam, Youn-Sang Bae, Yongchul Chung

Version 3 posted 03 June 2021

821

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Biological and Medicinal Chemistry

Working Paper

Supercomputer-Based Ensemble Docking Drug Discovery Pipeline with Application to Covid-19

Atanu Acharya, Rupesh Agarwal, Matthew Baker, Jerome Baudry, Debsindhu Bhowmik, Swen Boehm, Kendall Byler, Leighton Coates, Sam Yen-Chi Chen, Connor J. Cooper, Omar Demerdash, Isabella Daidone, John Eblen, Sally R. Ellingson, Stefano Forli, Jens Glaser, James C. Gumbart, John Gunnels, Oscar Hernandez, Stephan Irle, Jeffery Larkin, Travis J Lawrence, Scott LeGrand, Shih-Hsien Liu, Julie C. Mitchell, Gilchan Park, Jerry M. Parks, Anna Pavlova, Loukas Petridis, Duncan Poole, Line Pouchard, Arvind Ramanathan, David Rogers, Diogo Santos-Martins, Aaron Scheinberg, Ada Sedova, Shawn Shen, Jeremy C. Smith, Micholas Smith, Carlos Soto, Aristides Tsaris, Mathialakan Thavappiragasam, Andreas F. Tillack, Josh V Vermaas, Van Quan Vuong, Junqi Yin, Shinjae Yoo, Mai Zahran, Laura Zanetti-Polzi

Version 1 posted 29 July 2020

1,395

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1

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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

1,095

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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

1,058

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Theoretical and Computational Chemistry

Working Paper

Application of Life Cycle Assessment and Machine Learning for High-Throughput Screening of Green Chemical Substitutes

Xinzhe Zhu, Chi-Hung Ho, Xiaonan Wang

Version 1 posted 29 April 2020

1,274

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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

779

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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

739

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2

Citations

Catalysis

Working Paper

An Efficient Discovery of Active, Selective and Stable Catalysts for Electrochemical H2O2 Synthesis Through Active Motif Screening

Seoin Back, Jonggeol Na, Zachary Ulissi

Version 1 posted 13 October 2020

1,226

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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

363

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Refine Search

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

A Computational Survey of Semiconductors for Power Electronics

Integrated Material and Process Evaluation of Metal-Organic Frameworks Database for Energy-efficient SF6/N2 Separation

Supercomputer-Based Ensemble Docking Drug Discovery Pipeline with Application to Covid-19

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

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

Application of Life Cycle Assessment and Machine Learning for High-Throughput Screening of Green Chemical Substitutes

High-Throughput Analysis of Materials for Chemical Looping Processes

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

An Efficient Discovery of Active, Selective and Stable Catalysts for Electrochemical H2O2 Synthesis Through Active Motif Screening

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

52 results in Keywords: high-throughput screening