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6 results in Authors: Yanfei Guan

Theoretical and Computational Chemistry

Working Paper

Prediction of Homolytic Bond Dissociation Enthalpies for Organic Molecules at near Chemical Accuracy with Sub-Second Computational Cost

Peter St. John, Yanfei Guan, Yeonjoon Kim, Seonah Kim, Robert Paton

Version 2 posted 15 November 2019

1,759

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Catalysis

Working Paper

Experimental and computational studies of the production of 1,3-butadiene from 2,3-butanediol using SiO2-supported H3PO4 derivatives

Juan Vicente Alegre Requena, Glenn R. Hafenstine, Xiangchen Huo, Yanfei Guan, Jim Stunkel, Frederick G. Baddour, Kinga A. Unocic, Bruno C. Klein, Ryan E. Davis, Robert S. Paton, Derek R. Vardon, Seonah Kim

Version 1 posted 04 January 2023

293

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Organic Chemistry

Working Paper

Real-time Prediction of 1H and 13C Chemical Shifts with DFT accuracy using a 3D Graph Neural Network

Yanfei Guan, Shree Sowndarya SV, Liliana Gallegos, Peter St. John, Robert Paton

Version 1 posted 18 June 2021

722

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Organic Chemistry

Working Paper

SNAr Regioselectivity Predictions: Machine Learning Trigger-ing DFT Reaction Modeling through Statistical Threshold

Yanfei Guan, Taegyo Lee, Ke Wang, Shu Yu, J.Christopher McWilliams

Version 1 posted 16 December 2022

594

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Theoretical and Computational Chemistry

Working Paper

Regio-Selectivity Prediction with a Machine-Learned Reaction Representation and On-the-Fly Quantum Mechanical Descriptors

Yanfei Guan, Connor Coley, Haoyang wu, Duminda Ranasinghe, esther heid, Thomas J. Struble, Lagnajit Pattanaik, William H. Green, Klavs F. Jensen

Version 1 posted 03 September 2020

1,061

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Catalysis

Working Paper

The Single Component Flavin Reductase/Flavin Dependent Halogenase AetF is a Versatile Catalyst for Selective Bromination and Iodination of Arenes and Olefins

Yuhua Jiang, Harrison M. Snodgrass, Yasmine S. Zubi, Caitlin V. Roof, Yanfei Guan, Dibyendu Mondal, Nicholas H. Honeycutt, Johnny W. Lee, Russell D. Lewis, Carlos Martinez, Jared C. Lewis

Version 1 posted 05 October 2022

615

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6 results in Yanfei Guan in Authors: Yanfei Guan

Prediction of Homolytic Bond Dissociation Enthalpies for Organic Molecules at near Chemical Accuracy with Sub-Second Computational Cost

Experimental and computational studies of the production of 1,3-butadiene from 2,3-butanediol using SiO2-supported H3PO4 derivatives

Real-time Prediction of 1H and 13C Chemical Shifts with DFT accuracy using a 3D Graph Neural Network

SNAr Regioselectivity Predictions: Machine Learning Trigger-ing DFT Reaction Modeling through Statistical Threshold

Regio-Selectivity Prediction with a Machine-Learned Reaction Representation and On-the-Fly Quantum Mechanical Descriptors

The Single Component Flavin Reductase/Flavin Dependent Halogenase AetF is a Versatile Catalyst for Selective Bromination and Iodination of Arenes and Olefins

6 results in Authors: Yanfei Guan