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
Enhancing Molecular Structure Elucidation: MultiModalTransformer for both simulated and experimental spectra
(2024)
(doi: 10.26434/chemrxiv-2024-zmmnw)
Introduction to Computational Organic Chemistry
Org Biomol Chem
(2024)
22
7072
(doi: 10.1039/d4ob90102a)
Towards automatically verifying chemical structures: the powerful combination of ¹H NMR and IR spectroscopy
(2024)
(doi: 10.21203/rs.3.rs-4719113/v1)
Leveraging Language Model Multi-Tasking to Predict C–H Borylation Selectivity
Journal of chemical information and modeling
(2024)
64
4286
(doi: 10.1021/acs.jcim.4c00137)
Suppressing Cis/Trans 'Ring-Flipping' in Organoaluminium(III)-2-Pyridyl Dimers-Design Strategies Towards Lewis Acid Catalysts for Alkene Oligomerisation
Chemistry (Weinheim an der Bergstrasse, Germany)
(2024)
30
e202303872
(doi: 10.1002/chem.202303872)
HSQC Spectra Simulation and Matching for Molecular Identification.
Journal of Chemical Information and Modeling
(2024)
64
3180
(doi: 10.1021/acs.jcim.3c01735)
Every atom counts: predicting sites of reaction based on chemistry within two bonds
Digital Discovery
(2024)
3
1878
(doi: 10.1039/d4dd00092g)
Potential for Machine Learning to Address Data Gaps in Human Toxicity and Ecotoxicity Characterization.
Environ Sci Technol
(2023)
57
18259
(doi: 10.1021/acs.est.3c05300)
HSQC Spectra Simulation and Matching for Molecular Identification
(2023)
(doi: 10.26434/chemrxiv-2023-x4b1g)
CONFPASS: fast DFT re-optimizations of structures from conformation searches
Journal of chemical information and modeling
(2023)
63
4364
(doi: 10.1021/acs.jcim.3c00649)
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