accuracy

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)

asymmetric catalysis

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)

chloropyrimidines

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)

density functional theory

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)

DFT

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)

enantiomeric excess

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)

maraviroc

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)

mass spectral fragmentation

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)

molecular structure

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)

NMR chemical shifts

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)

prediction

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)

tandem mass spectrometry

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)

time dilemma

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)