2022

IUPAC Specification for the FAIR Management of Spectroscopic Data in Chemistry (IUPAC FAIRSpec) - Guiding Principles

Robert M. Hanson, Damien Jeannerat, Mark Archibald, Ian Bruno, Stuart Chalk, Antony N. Davies, Jeffrey Lang, Henry S. Rzepa, and Robert J. Lancashire, Pure Appl. Chem., 2022, 6 623, DOI: 10.1515/pac-2021-2009

Molecular Set Transformer: Attending to the co-crystals in the Cambridge Structural Database

Aikaterini Vriza, Ioana Sovago, Daniel Widdowson, Vitaliy Kurlin, Peter A. Wood, Matthew S. Dyer,, Dig. Disc., 2022, , DOI: 10.1039/D2DD00068G

The Behaviour of Occupied and Void Space in Molecular Crystal Structures at High Pressure

Cameron J. G. Wilson, Tomas Cervenka, Peter A. Wood, Simon Parsons, Cryst. Growth Des., 2022, 22 2328-2341, DOI: 10.1021/acs.cgd.1c01427

Aromatic Interactions in the Cambridge Structural Database: Comparison of interaction geometries and investigation of molecular descriptors as an indicator of strong interactions

Elna Pidcock, Ghazala Sadiq, Joanna Stevens, Rob Willacy, Cryst. Growth Des., 2022, 22,1 788-802, DOI: 10.1021/acs.cgd.1c01293

The Intermolecular Interactions of Organic Fluorine Seen in Perspective

Jason C. Cole, Robin Taylor, Cryst. Growth Des., 2022, 22 1352-1364, DOI: 10.1021/acs.cgd.1c01315

Fragment Hotspot Mapping to Identify Selectivity-Determining Regions between Related Proteins

Mihaela D. Smilova, Peter R. Curran, Chris J. Radoux, Frank von Delft, Jason C. Cole, Anthony R. Bradley, Brian D. Marsden, J. Chem. Inf. Model., 2022, 62 284-294, DOI: 10.1021/acs.jcim.1c00823