Quantitative In Silico Prediction of the Rate of Protodeboronation by a Mechanistic Density Functional Theory-Aided Algorithm
Journal of Physical Chemistry A
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127
2628
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Interpreting Vibrational Circular Dichroism Spectra: the Cai•Factor for Absolute Configuration with Confidence
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In silico prediction of protodeboronation by a mechanistic DFT-aided algorithm
Aiche Annual Meeting Conference Proceedings
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2023-November
Reaction dynamics as the missing puzzle piece: the origin of selectivity in oxazaborolidinium ion-catalysed reactions
Chemical Science
(2023)
14
12355
(doi: 10.1039/d3sc03009a)
MolE8: finding DFT potential energy surface minima values from force-field optimised organic molecules with new machine learning representations
Chemical science
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13
7204
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Analysing a billion reactions with the RInChI
Pure and Applied Chemistry
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94
643
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Towards quantifying the uncertainty in in silico predictions using Bayesian learning
Computational Toxicology
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23
100228
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RSC CICAG Open Chemical Science meeting: integrating chemical data from two symposia and a series of workshops
Pure and Applied Chemistry
(2022)
94
677
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The DP5 probability, quantification and visualisation of structural uncertainty in single molecules.
Chemical Science
(2022)
13
3507
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The DP5 Probability, Quantification and Visualisation of Structural Uncertainty in Single Molecules
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A review of molecular representation in the age of machine learning
WIREs Computational Molecular Science
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12
e1603
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Computational insights on the origin of enantioselectivity in reactions with diarylprolinol silyl ether catalysts via a radical pathway
Organic Chemistry Frontiers
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9
3730
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Correction: Computational insights on the origin of enantioselectivity in reactions with diarylprolinol silyl ether catalysts via a radical pathway
Organic Chemistry Frontiers
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9
4221
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N-Triflylphosphoramides: highly acidic catalysts for asymmetric transformations
Organic & Biomolecular Chemistry
(2021)
19
9565
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Mechanistically driven identification of novel structural alerts for mitochondrial toxicity
Computational Toxicology
(2021)
20
100183
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Use of chemical informatics, quantum chemistry modelling and artificial intelligence algorithms to predict molecular initiating events
Toxicology Letters
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350
S17
InChI version 1.06: now more than 99.99% reliable.
Journal of cheminformatics
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13
40
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CATMoS: Collaborative acute toxicity modeling suite
Environmental Health Perspectives
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129
47013
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VRAI-selectivity: Calculation of selectivity beyond transition state theory
Organic & Biomolecular Chemistry
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19
3940
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