Professor of Chemistry
We use chemical informatics, computational chemistry, machine learning and AI to investigate molecules and to discover more about their structure, reactivity, analytical data and properties.
(Full list of publications)
Professor Goodman discusses his research
Publications
Selective Functionalisation of 5-Methylcytosine by Organic Photoredox Catalysis.
Angewandte Chemie (Weinheim an der Bergstrasse, Germany)
(2023)
135
e202304756
(doi: 10.1002/ange.202304756)
Interpreting vibrational circular dichroism spectra: the Cai•factor for absolute configuration with confidence.
Journal of Cheminformatics
(2023)
15
36
(doi: 10.1186/s13321-023-00706-y)
Quantitative in Silico Prediction of the Rate of Protodeboronation by a Mechanistic Density Functional Theory-Aided Algorithm
Journal of Physical Chemistry A
(2023)
127
2628
(doi: 10.1021/acs.jpca.2c08250)
Interpreting Vibrational Circular Dichroism Spectra: the Cai•Factor for Absolute Configuration with Confidence
(2023)
(doi: 10.21203/rs.3.rs-2567578/v1)
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)
In silico prediction of protodeboronation by a mechanistic DFT-aided algorithm
Aiche Annual Meeting Conference Proceedings
(2023)
2023-November
MolE8: finding DFT potential energy surface minima values from force-field optimised organic molecules with new machine learning representations.
Chemical science
(2022)
13
7204
(doi: 10.1039/d1sc06324c)
Analysing a billion reactions with the RInChI
Pure and Applied Chemistry
(2022)
94
643
(doi: 10.1515/pac-2021-2008)
Towards quantifying the uncertainty in in silico predictions using Bayesian learning
Computational Toxicology
(2022)
23
100228
(doi: 10.1016/j.comtox.2022.100228)
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