Yanfei Guan

发表

Prediction of organic homolytic bond dissociation enthalpies at near chemical accuracy with sub-second computational cost

Peter C. St. John, Seonah Kim, R. Paton, 2020, Nature Communications.

Quantum chemical calculations for over 200,000 organic radical species and 40,000 associated closed-shell molecules

Peter C. St. John, Seonah Kim, R. Paton, 2020, Scientific Data.

Noncovalent Interactions in Organocatalysis and the Prospect of Computational Catalyst Design.

Analise C. Doney, S. Wheeler, Yanfei Guan, 2016, Accounts of chemical research.

Automated Quantum Mechanical Predictions of Enantioselectivity in a Rhodium-Catalyzed Asymmetric Hydrogenation.

Steven E. Wheeler, S. Wheeler, Yanfei Guan, 2017, Angewandte Chemie.

Disulfide-centered star-shaped polypeptide-PEO block copolymers for reduction-triggered drug release

Yanfei Guan, Lisha Liu, Chang‐Ming Dong, 2014 .

Regio-selectivity prediction with a machine-learned reaction representation and on-the-fly quantum mechanical descriptors

Connor W. Coley, Thomas J. Struble, K. Jensen, 2020, Chemical science.

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

Peter C. St. John, Seonah Kim, R. Paton, 2019 .

Hyperbranched polylysine: Synthesis, mechanism and preparation for NIR-absorbing gold nanoparticles

Yanfei Guan, Y. Ge, Chang‐Ming Dong, 2019, Chinese Chemical Letters.

Conformational behavior and stacking interactions of contorted polycyclic aromatics.

S. Wheeler, A. Miller, Yanfei Guan, 2017, Physical chemistry chemical physics : PCCP.

Multi-responsive polypeptidosome: characterization, morphology transformation, and triggered drug delivery.

Linzhu Zhou, Yue Su, Yanfei Guan, 2014, Macromolecular rapid communications.

AARON: An Automated Reaction Optimizer for New Catalysts.

Steven E Wheeler, Steven E. Wheeler, Yanfei Guan, 2018, Journal of chemical theory and computation.

Real-time prediction of 1H and 13C chemical shifts with DFT accuracy using a 3D graph neural network

Robert S Paton, Peter C St John, Peter C. St. John, 2021, Chemical science.

Real-time Prediction of 1 H and 13 C Chemical Shifts with DFT accuracy 1 using a 3 D Graph Neural Network 2

Peter C. St. John, Liliana C Gallegos, R. Paton, 2021 .

Evaluating and clustering retrosynthesis pathways with learned strategy

Klavs F. Jensen, Yiming Mo, Connor W. Coley, 2020, Chemical science.

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

Yanfei Guan, C. Martínez, Russell D. Lewis, 2022, Angewandte Chemie.

Stacked homodimers of substituted contorted hexabenzocoronenes and their complexes with C60 fullerene.

S. Wheeler, Yanfei Guan, Diana Sepúlveda, 2017, Organic & biomolecular chemistry.

Prediction of organic homolytic bond dissociation enthalpies at near chemical accuracy with sub-second computational cost

Peter C. St. John, Seonah Kim, R. Paton, 2020, Nature Communications.

Predicting Infrared Spectra with Message Passing Neural Networks

William H. Green, Yanfei Guan, Charles McGill, 2021, J. Chem. Inf. Model..

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

Frederick G. Baddour, K. Unocic, Seonah Kim, 2023, Chemical Engineering Journal.

Intercolumnar Interactions Control the Local Orientations within Columnar Stacks of Sumanene and Sumanene Derivatives

S. Wheeler, Yanfei Guan, 2017 .

SNAr Regioselectivity Predictions: Machine Learning Triggering DFT Reaction Modeling through Statistical Threshold

Yanfei Guan, C. McWilliams, S. Yu, 2023, J. Chem. Inf. Model..

Stacked homodimers of substituted contorted hexabenzocoronenes and their complexes with C60 fullerene.

S. Wheeler, Yanfei Guan, Diana Sepúlveda, 2017, Organic & biomolecular chemistry.