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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

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

1,002

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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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Theoretical and Computational Chemistry

Working Paper

Identifying Domains of Applicability of Machine Learning Models for Materials Science

Christopher Sutton, Mario Boley, Luca M. Ghiringhelli, Matthias Rupp, Jilles Vreeken, Matthias Scheffler

Version 2 posted 23 December 2019

1,053

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2

Citations

Chemical Engineering and Industrial Chemistry

Working Paper

Theory-Enabled High-Throughput Screening of Ion Dissociation Explains Conductivity Enhancements in Diluted Ionic Liquid Mixtures

Rohit Chauhan, Rohan Sartape, Amey Thorat, Jindal K Shah, Meenesh R Singh

Version 1 posted 06 June 2023

238

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Theoretical and Computational Chemistry

Working Paper

Liquid Organic Hydrogen Carriers: High-throughput Screening of Homogeneous Catalysts

Gaurav Vishwakarma, Johannes Hachmann

Version 1 posted 13 February 2023

220

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1

Citations

Analytical Chemistry

Working Paper

High Throughput Metabolomics using 96-plex Isotope Tagging

Michael Armbruster, Scott Grady, Kevin Cho, Gary Patti, Benjamin Bythell, Christopher Arnatt, James Edwards

Version 1 posted 31 May 2023

270

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Materials Chemistry

Working Paper

Chemically Inspired Convolutional Neural Network using Electronic Structure Representation

Dong Hyeon Mok, Daeun Shin, Jonggeol Na, Seoin Back

Version 1 posted 30 January 2023

359

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Materials Chemistry

Working Paper

ML-aided computational screening of 2D materials for photocatalytic water splitting

Yatong Wang, Murat Cihan Sorkun, Geert Brocks, Süleyman Er

Version 1 posted 26 October 2023

273

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1

Citations

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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Refine Search

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

A Computational Survey of Semiconductors for Power Electronics

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

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

Identifying Domains of Applicability of Machine Learning Models for Materials Science

Theory-Enabled High-Throughput Screening of Ion Dissociation Explains Conductivity Enhancements in Diluted Ionic Liquid Mixtures

Liquid Organic Hydrogen Carriers: High-throughput Screening of Homogeneous Catalysts

High Throughput Metabolomics using 96-plex Isotope Tagging

Chemically Inspired Convolutional Neural Network using Electronic Structure Representation

ML-aided computational screening of 2D materials for photocatalytic water splitting

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

43 results in Keywords: High-Throughput Screening