2015

Intermolecular interaction energies in transition metal coordination compounds

A. G. P. Maloney, P. A. Wood, S. Parsons, CrystEngComm, 2015, 17 9300-9310, DOI: 10.1039/C5CE01522G

CDASH: a cloud-enabled program for structure solution from powder diffraction data

M. J. Spillman, K. Shankland, A. C. Williams, J. C. Cole, J. Appl. Crystallogr., 2015, 48 2033-2039, DOI: 10.1107/S160057671502049X

On calculations of Legendre functions and associated Legendre functions of the first kind of complex degree

K.-E. Thylwe, P. McCabe, Commun. Theor. Phys., 2015, 64 9-12, DOI: 10.1088/0253-6102/64/1/9

The integration of solid-form informatics into solid-form selection

N. Feeder, E. Pidcock, A. M. Reilly, G. Sadiq, C. L. Doherty, K. R. Back, P. Meenan, R. Docherty, J. Pharm. Pharmacol., 2015, 67 857-868, DOI: 10.1111/jphp.12394

van der Waals dispersion interactions in molecular materials: beyond pairwise additivity

A. M. Reilly, A. Tkatchenko, Chemical Science, 2015, 6 3289-3301, DOI: 10.1039/C5SC00410A

Quantifying the symmetry preferences of intermolecular interactions in organic crystal structures

R. Taylor, F. H. Allen, J. C. Cole, CrystEngComm, 2015, 17 2651-2666, DOI: 10.1039/C5CE00035A

Analysis of the conformational profiles of fenamates shows route towards novel, higher accuracy, force-fields for pharmaceuticals

O. G. Uzoh, P. T. A. Galek, S. L. Price , Phys. Chem. Chem. Phys. (PCCP), 2015, 17 7936-7948, DOI: 10.1039/C4CP05525J

Small Molecule Crystal Structures in Drug Discovery

C. R. Groom, NATO Science for Peace and Security Series A: Chemistry and Biology, 2015, 107-114, DOI: 10.1007/978-94-017-9719-1_9

A review of methods for the calculation of solution free energies and the modelling of systems in solution

R. Skyner, J. McDonagh, C. R Groom, T. van Mourik, J. Mitchell , Phys. Chem. Chem. Phys. (PCCP), 2015, 17 6174-6191, DOI: 10.1039/C5CP00288E

Data to knowledge: how to get meaning from your result

H. M. Berman, M. J. Gabanyi, C. R. Groom, J. E. Johnson, G. N. Murshudov, R. A. Nicholls, V. Reddy, T. Schwede, M. D. Zimmerman, J. Westbrook, W.Minor , IUCrJ, 2015, 2 45-58, DOI: 10.1107/S2052252514023306