Data Driven Chemistry – Page 4 – Paton Research Group

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

St John, P.; Guan, Y.; Kim, Y.; Etz, B. D.; Kim, S.; Paton, R. S. Scientific Data 2020, 7, 244

Structure Determination of a Chloroenyne from Laurencia Majuscula Using Computational Methods and Total Synthesis

Shepherd, E. D.; Dyson, B. S.; Hak, W. E.; Nguyen, Q. N. N.; Lee, M.; Kim, M. J.; Sohn, T.-I.; Kim, D.; Burton, J. W.; Paton, R. S. J. Org. Chem. 2019, 84, 4971–4991

Retooling Asymmetric Conjugate Additions for Sterically Demanding Substrates with an Iterative Data-Driven Approach

Brethomé, A. V.; Paton, R. S.; Fletcher, S. P. ACS Catal. 2019, 9, 7179–7187

Synthesis, Characterization, and Reactivity of Complex Tricyclic Oxonium Ions, Proposed Intermediates in Natural Product Biosynthesis

Chan, H. S. S.; Nguyen, Q. N. N.; Paton, R. S.; Burton, J. W. J. Am. Chem. Soc. 2019, 141, 15951–15962

Nature Reviews in Chemistry: Tricyclic oxonium tamed

Conformational Effects on Physical-Organic Descriptors – the Case of Sterimol Steric Parameters

Brethomé, A. V.; Fletcher, S. P.; Paton, R. S. ACS Catal. 2019, 9, 2313–2323

Data-Mining the Diaryl (Thio) Urea Conformational Landscape: Understanding the Contrasting Behavior of Ureas and Thioureas with Quantum Chemistry

Luchini, G.; Ascough, D. M. H.; Alegre-Requena, J. V.; Gouverneur, V.; Paton, R. S. Tetrahedron (invited contribution) 2019, 75, 697–702

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

Structure Determination of a Chloroenyne from Laurencia Majuscula Using Computational Methods and Total Synthesis

Retooling Asymmetric Conjugate Additions for Sterically Demanding Substrates with an Iterative Data-Driven Approach

Synthesis, Characterization, and Reactivity of Complex Tricyclic Oxonium Ions, Proposed Intermediates in Natural Product Biosynthesis

Conformational Effects on Physical-Organic Descriptors – the Case of Sterimol Steric Parameters

Data-Mining the Diaryl (Thio) Urea Conformational Landscape: Understanding the Contrasting Behavior of Ureas and Thioureas with Quantum Chemistry

Frontier Molecular Orbital Effects Control the Hole-Catalyzed Racemization of Atropisomeric Biaryls

Hydrogen-Bond Dependent Conformational Switching: a Computational Challenge from Experimental Thermochemistry

Asymmetric Total Syntheses and Structure Confirmation of Chlorofucins and Bromofucins

Cation–Pi Interactions in Protein-Ligand Binding: Theory and Data-Mining Reveal Different Roles for Lysine and Arginine

Paton Research Group