Yanfei Guan

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2014-2018 Department of Chemistry Texas A & M University, College Station, TX, United States 
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"Yanfei Guan"
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Guan Y, Lee T, Wang K, et al. (2023) SAr Regioselectivity Predictions: Machine Learning Triggering DFT Reaction Modeling through Statistical Threshold. Journal of Chemical Information and Modeling
Guan Y, Shree Sowndarya SV, Gallegos LC, et al. (2021) Real-time prediction of H and C chemical shifts with DFT accuracy using a 3D graph neural network. Chemical Science. 12: 12012-12026
Guan Y, Coley CW, Wu H, et al. (2020) Regio-selectivity prediction with a machine-learned reaction representation and on-the-fly quantum mechanical descriptors. Chemical Science. 12: 2198-2208
St John PC, Guan Y, Kim Y, et al. (2020) Quantum chemical calculations for over 200,000 organic radical species and 40,000 associated closed-shell molecules. Scientific Data. 7: 244
St John PC, Guan Y, Kim Y, et al. (2020) Publisher Correction: Prediction of organic homolytic bond dissociation enthalpies at near chemical accuracy with sub-second computational cost. Nature Communications. 11: 3066
St John PC, Guan Y, Kim Y, et al. (2020) Prediction of organic homolytic bond dissociation enthalpies at near chemical accuracy with sub-second computational cost. Nature Communications. 11: 2328
St John PC, Phillips C, Kemper TW, et al. (2019) Message-passing neural networks for high-throughput polymer screening. The Journal of Chemical Physics. 150: 234111
Guan Y, Ingman VM, Rooks BJ, et al. (2018) AARON: An Automated Reaction Optimizer for New Catalysts. Journal of Chemical Theory and Computation
Sepúlveda D, Guan Y, Rangel U, et al. (2017) Stacked homodimers of substituted contorted hexabenzocoronenes and their complexes with C60 fullerene. Organic & Biomolecular Chemistry
Guan Y, Wheeler SE. (2017) Automated Quantum Mechanical Predictions of Enantioselectivity in a Rh-Catalyzed Asymmetric Hydrogenation. Angewandte Chemie (International Ed. in English)
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