My main research interests are in applications of theoretical and computational chemistry and spectroscopy. I have a background in the chemistry of the light hydrogen isotope muonium, an unstable atom formed by implantation of positive muons into matter, and still pursue both experimental and theoretical studies related to muon spin rotation and related experimental techniques. These experiments are carried out at international accelerator facilities such as PSI in Switzerland, the ISIS Facility in the UK, and J-PARC in Japan. I am interested in the dynamical behavior of trapped atoms and molecules in solids, in particular novel nanostructured carbon and silicon-based materials, and in hyperfine interactions in exotic free radicals. My computational work makes use of the national distributed high-performance computational infrastructure known as XSEDE. Other interests include studies of unusual exactly-solvable quantum systems, fundamental theoretical studies of novel carbon nanostructures, and laser-induced photochemistry. Through my activities in the Institute for Green and Sustainable Science I am interested in research with some connection to sustainability, and have supervised multiple student projects in areas related to energy and materials science.
Muon states in nanostructured carbon materials, ISIS experiment RB1210364, 2012.
Probing carbonaceous and siliceous nanostructures, XRAC award CHE130064, 2013.
Recent Student Projects
Jess Chadwell, The Fenton reaction in the presence of a chemical reductant as a strategy for elimination of environmental pharmaceuticals: model studies, IGSS 2013
Drew Adams, Comparative analysis of polycyclic aromatic hydrocarbons in commercial and TLUD kiln-produced biochars by GC-MS with selected ion monitoring, IGSS 2013
Jeremy Vates, Novel high-symmetry carbon cages: convexity and curvature, IGSS 2013
Recent and Representative Publications
Isotopes and analogs of hydrogen: From fundamental investigations to practical applications, Roderick M. Macrae, Science Progress, 96, (2013), 237.
Quirks of Stirling’s Approximation, Roderick M. Macrae and Benjamin M. Allgeier, Journal of Chemical Education 90, (2013), 731.
New results for the formation of a muoniated radical in the Mu + Br2 system: a van der Waals complex or evidence for vibrational bonding in Br–Mu–Br?, Donald G. Fleming , Stephen P. Cottrell , Iain McKenzie and Roderick M. Macrae, Physical Chemistry Chemical Physics, 14, (2012), 10953.
Muoniated radical states in the group 16 elements: Computational studies, Roderick M. Macrae, Physica B: Condensed Matter, 404, (2009), 862.
Hydrogen and deuterium atoms in octasilsesquioxanes: experimental and computational studies, Michael Päch, Roderick M. Macrae, Ian Carmichael, Journal of the American Chemical Society, 128, (2006), 6111.
Charge dynamics of muonium centers in Si revealed by photoinduced muon spin relaxation, Ryosuke Kadono, Roderick M. Macrae, and Kanetada Nagamine, Physical Review B, 68, (2003), 245204.
Reorientational dynamics of solid C70 probed by positive muons, Roderick M. Macrae, Kosmas Prassides, Ian M. Thomas, Emil Roduner, Christof Niedermayer, Ulrich Binninger, Christian Bernhard, Anselm Hofer, Ivan D. Reid, Journal of Physical Chemistry, 98, (1994), 12133.
See also: http://marian.academia.edu/RoderickMacrae/
See also: http://www.researchgate.net/profile/Roderick_Macrae/