Paton group Ph.D. Theses
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Data-Driven Strategies for Organic Structure-Reactivity Relationships.
Sowndarya, S. V. S. Colorado State University 2024
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Understanding Selectivity in Organic Reactions Through Density Functional Theory.
de Lescure, L. Colorado State University 2024
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Modeling conformational heterogeneity in biomolecules.
Klem, H. Colorado State University 2023
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Combining mechanistic and statistical models for predicting reaction outcomes in organic synthesis.
Gallegos, L. C. Colorado State University 2023
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Digital molecular representations for reaction prediction and optimization.
Luchini, G. W. Colorado State University 2023
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Quantum chemical simulations of radical cation chemistry.
Tan, J. S. J. University of Oxford 2019
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A physical-organic approach to asymmetric catalysis: design and synthesis of chiral ligands using multivariate modelling.
Brethomé, A. V. University of Oxford 2019
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Novel fluorination methodology through computational insight – tuning fluoride through hydrogen bonding.
Ascough, D. M. H. University of Oxford 2019
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Computational insights into organic and organometallic catalysis.
Zhang, X. University of Oxford 2019
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Prioritisation of active compounds that are novel scaffolds using a data-driven approach.
Patel, H. J. University of Oxford 2018
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Insights into epigenetic modulation from computational studies.
Kumar, K. University of Oxford 2018
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Insights into transition metal catalysed asymmetric transformations.
Ardkhean, R. University of Oxford 2018
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Epigenetic mechanisms in silico: understanding demethylation and rational design of bromodomain inhibitors.
Cortopassi, W. A. University of Oxford 2017
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Development and application of computational tools to analyse selectivity in organic chemistry.
Jackson, K. E. University of Oxford 2016
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Computational studies on ring-opening and closure: origins of selectivity and catalysis.
Simion, R. University of Oxford 2016
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Optimizing selectivity in heterocycle C-H functionalization through computational design.
Jaffar, S. K. University of Oxford 2015