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Yanfei Guan - Publications

Affiliations: 
2014-2018 Department of Chemistry Texas A & M University, College Station, TX, United States 
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13 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2023 Guan Y, Lee T, Wang K, Yu S, McWilliams JC. SAr Regioselectivity Predictions: Machine Learning Triggering DFT Reaction Modeling through Statistical Threshold. Journal of Chemical Information and Modeling. PMID 37272922 DOI: 10.1021/acs.jcim.3c00580  0.323
2021 Guan Y, Shree Sowndarya SV, Gallegos LC, St John PC, Paton RS. Real-time prediction of H and C chemical shifts with DFT accuracy using a 3D graph neural network. Chemical Science. 12: 12012-12026. PMID 34667567 DOI: 10.1039/d1sc03343c  0.598
2020 Guan Y, Coley CW, Wu H, Ranasinghe D, Heid E, Struble TJ, Pattanaik L, Green WH, Jensen KF. Regio-selectivity prediction with a machine-learned reaction representation and on-the-fly quantum mechanical descriptors. Chemical Science. 12: 2198-2208. PMID 34163985 DOI: 10.1039/d0sc04823b  0.347
2020 St John PC, Guan Y, Kim Y, Etz BD, Kim S, Paton RS. Quantum chemical calculations for over 200,000 organic radical species and 40,000 associated closed-shell molecules. Scientific Data. 7: 244. PMID 32694541 DOI: 10.1038/S41597-020-00588-X  0.632
2020 St John PC, Guan Y, Kim Y, Kim S, Paton RS. Publisher Correction: Prediction of organic homolytic bond dissociation enthalpies at near chemical accuracy with sub-second computational cost. Nature Communications. 11: 3066. PMID 32528011 DOI: 10.1038/S41467-020-16706-7  0.598
2020 St John PC, Guan Y, Kim Y, Kim S, Paton RS. Prediction of organic homolytic bond dissociation enthalpies at near chemical accuracy with sub-second computational cost. Nature Communications. 11: 2328. PMID 32393773 DOI: 10.1038/S41467-020-16201-Z  0.644
2019 St John PC, Phillips C, Kemper TW, Wilson AN, Guan Y, Crowley MF, Nimlos MR, Larsen RE. Message-passing neural networks for high-throughput polymer screening. The Journal of Chemical Physics. 150: 234111. PMID 31228909 DOI: 10.1063/1.5099132  0.439
2018 Guan Y, Ingman VM, Rooks BJ, Wheeler SE. AARON: An Automated Reaction Optimizer for New Catalysts. Journal of Chemical Theory and Computation. PMID 30095903 DOI: 10.1021/Acs.Jctc.8B00578  0.611
2017 Sepúlveda D, Guan Y, Rangel U, Wheeler SE. Stacked homodimers of substituted contorted hexabenzocoronenes and their complexes with C60 fullerene. Organic & Biomolecular Chemistry. PMID 28682406 DOI: 10.1039/C7Ob01333G  0.544
2017 Guan Y, Wheeler SE. Automated Quantum Mechanical Predictions of Enantioselectivity in a Rh-Catalyzed Asymmetric Hydrogenation. Angewandte Chemie (International Ed. in English). PMID 28586140 DOI: 10.1002/Anie.201704663  0.61
2017 Guan Y, Jones ML, Miller AE, Wheeler SE. Conformational behavior and stacking interactions of contorted polycyclic aromatics. Physical Chemistry Chemical Physics : Pccp. PMID 28513691 DOI: 10.1039/C7Cp02637D  0.593
2017 Guan Y, Wheeler SE. Intercolumnar Interactions Control the Local Orientations within Columnar Stacks of Sumanene and Sumanene Derivatives The Journal of Physical Chemistry C. 121: 8541-8547. DOI: 10.1021/Acs.Jpcc.7B02128  0.605
2016 Wheeler SE, Seguin TJ, Guan Y, Doney AC. Noncovalent Interactions in Organocatalysis and the Prospect of Computational Catalyst Design. Accounts of Chemical Research. PMID 27110641 DOI: 10.1021/Acs.Accounts.6B00096  0.665
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