Article

Wright, Patricia, Alex, Alexander, Nyaruwata, Tsitsi, Parsons, Teresa and Pullen, Frank (2010) Using density functional theory to rationalise the mass spectral fragmentation of maraviroc and its metabolites. Rapid Communications in Mass Spectrometry, 24 (7). pp. 1025-1031. ISSN 0951-4198 (Print), 1097-0231 (Online) (doi:https://doi.org/10.1002/rcm.4458)

Alex, Alexander, Harvey, Sophie, Parsons, Teresa, Pullen, Frank S., Wright, Patricia and Riley, Jo-Anne (2009) Can density functional theory (DFT) be used as an aid to a deeper understanding of tandem mass spectrometric fragmentation pathways? Rapid Communications in Mass Spectrometry, 23 (17). pp. 2619-2627. ISSN 0951-4198 (Print), 1097-0231 (Online) (doi:https://doi.org/10.1002/rcm.4163)

Pérez, Manuel, Peakman, Torren M., Alex, Alexander, Higginson, Paul D., Mitchell, John C. ORCID: 0000-0003-2945-3292 , Snowden, Martin J. ORCID: 0000-0002-1087-2692 and Morao, Iñaki (2006) Accuracy vs time dilemma on the prediction of NMR chemical shifts: a case study (chloropyrimidines). The Journal of Organic Chemistry, 71 (8). pp. 3103-3110. ISSN 0022-3263 (Print), 1520-6904 (Online) (doi:https://doi.org/10.1021/jo0600149)

Sciabola, Simone, Alex, Alexander, Higginson, Paul D., Mitchell, John C. ORCID: 0000-0003-2945-3292 , Snowden, Martin J. ORCID: 0000-0002-1087-2692 and Morao, Inaki (2005) Theoretical prediction of the enantiomeric excess in asymmetric catalysis. An alignment-independent molecular interaction field based approach. The Journal of Organic Chemistry, 70 (22). pp. 9025-9027. ISSN 0022-3263 (Print), 1520-6904 (Online) (doi:https://doi.org/10.1021/jo051496b)