Items where Author is "Alex, Alexander"
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accuracy
Pérez, Manuel, Peakman, Torren M., Alex, Alexander, Higginson, Paul D., Mitchell, John C., Snowden, Martin J. 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 (Web) (doi:10.1021/jo0600149)
asymmetric catalysis
Sciabola, Simone, Alex, Alexander, Higginson, Paul D., Mitchell, John C., Snowden, Martin J. 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 (Web) (doi:10.1021/jo051496b)
chloropyrimidines
Pérez, Manuel, Peakman, Torren M., Alex, Alexander, Higginson, Paul D., Mitchell, John C., Snowden, Martin J. 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 (Web) (doi:10.1021/jo0600149)
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 (doi:10.1002/rcm.4163)
enantiomeric excess
Sciabola, Simone, Alex, Alexander, Higginson, Paul D., Mitchell, John C., Snowden, Martin J. 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 (Web) (doi:10.1021/jo051496b)
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 (doi:10.1002/rcm.4163)
NMR chemical shifts
Pérez, Manuel, Peakman, Torren M., Alex, Alexander, Higginson, Paul D., Mitchell, John C., Snowden, Martin J. 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 (Web) (doi:10.1021/jo0600149)
prediction
Pérez, Manuel, Peakman, Torren M., Alex, Alexander, Higginson, Paul D., Mitchell, John C., Snowden, Martin J. 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 (Web) (doi: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 (doi:10.1002/rcm.4163)
time dilemma
Pérez, Manuel, Peakman, Torren M., Alex, Alexander, Higginson, Paul D., Mitchell, John C., Snowden, Martin J. 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 (Web) (doi:10.1021/jo0600149)