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Robert Maclagan

Chemistry 636

Qualifications & Memberships

Research Interests

Research interests include computational chemistry in general: quantum chemistry, particularly the ab initio calculation of the energies, structures and vibrational frequencies of molecular systems of interest to experimental colleagues including ion molecule and radical-radical reactions; the ab initio calculation of scattering cross sections of electrons and ions with molecules; the ab initio calculation of gas phase transport properties; the application of the Valence-Bond approach to the study of the electronic structure of small molecules. Other interests include the history of the New Zealand Chemical Industry and chemical education, particularly in relation to the International Chemistry Olympiad.

Recent Publications

  • Langford VS., Gray JDC., Maclagan RGAR., Milligan DB. and McEwan MJ. (2015) Real-time measurements of nitrosamines in air. International Journal of Mass Spectrometry 377(1): 490-495.
  • Maclagan RGAR., Gronert S. and Meot-Ner M. (2015) Protonated polycyclic aromatic nitrogen heterocyclics: Proton affinities, polarizabilities, and atomic and ring charges of 1-5-ring ions. Journal of Physical Chemistry A 119(1): 127-139.
  • Wiseman A., Sims LA., Snead R., Gronert S., Maclagan RGAR. and Meot-Ner M. (2015) Protonation energies of 1-5-ring polycyclic aromatic nitrogen heterocyclics: Comparing experiment and theory. Journal of Physical Chemistry A 119(1): 118-126.
  • Langford VS., Gray JDC., Maclagan RGAR. and McEwan MJ. (2013) Detection of siloxanes in landfill gas and biogas using SIFT-MS. Current Analytical Chemistry 9(4): 558-564.
  • Butchard JR., Curnow OJ., Garrett DJ., Maclagan RGAR., Libowitzky E., Piccoli PMB. and Schultz AJ. (2012) Structural, theoretical and spectroscopic studies of the dichloride hexahydrate cube [Cl2(H2O)6]2-. Dalton Transactions 41(38): 11765-11775.