My main research interests are in applications of theoretical and computational chemistry and spectroscopy. I use computational quantum theory to study the electronic properties of systems such as free radicals and novel functional materials. I
am also interested in applying computational mathematics software to quantum-theoretical studies, particularly of carbon nanostructures. Experimentally, I use laser fluorescence to study light-induced reactions and nanoparticle growth. Recently, I
have begun to use NMR to study intermolecular interactions, in particular of boron-containing compounds. Through my connection with the Institute for Green and Sustainable Science I am interested in research with a connection to sustainability,
and have supervised multiple student projects in areas related to energy and materials science.
I also 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.
- Muon states in nanostructured carbon materials, ISIS experiment RB1210364, 2012.
- Probing carbonaceous and siliceous nanostructures, XRAC award CHE130064, 2013, 2014.
Recent student projects
Rachelle S. Smith, Simultaneous determination of iron (II) and iron (III) in superparamagnetic iron oxide nanoparticles, Spring 2019
Marija Petrovic, Studies of organoborate complexation equilibria using spectrophotometry and 11B NMR, Spring 2019
Alex Griebling, Effect of metal cations on glucose anomer ratios, Spring 2019
Anders Nyström, Radiation damping effects in NMR relaxometry, Fall 2018
Amelia Brandt, Mechanistic investigations in dye photochemistry: comparison of cyanines and polyenes, Fall 2018
Morgan Stricker, 11B NMR studies of organoborate compounds and their complexes with azomethine H, Spring 2018
Helen Kaufman, Amelia Brandt, Spectroscopic studies of the photoinduced reaction between beta-carotene and Eosin Y, Spring 2018
Daniela Alaniz, Comparative study of cosolvent systems for graphene exfoliation: role of Hansen solubility parameters, Spring 2018
Zachary Taul, Michael Todd, Proof-of-principle laser detection system for HPLC, Spring 2017
Annie Getzin, Paramagnetic sites on graphene monolayers: McLachlan spin densities, Spring 2018
Aaron Smith, Laser fluorescence studies of CdSe quantum dot growth, Spring 2015
Recent and representative publications
- Oganesson - a most unusual 'inert gas', Roderick M. Macrae and Terence J. Kemp, Science Progress 101, (2018), 101-120.
- Matter - a current picture, Roderick M. Macrae, Science Progress 100, (2017), 133-186.
- Puzzles in bonding and spectroscopy - the case of dicarbon, Roderick M. Macrae, Science Progress 99, (2016), 1-58.
- "Vibrational bonding”: a new type of chemical bond is discovered, Christopher J. Rhodes and Roderick M. Macrae, Science Progress, 98, (2015), 12-33.
- Paramagnetic muon states in mesoporous carbon materials, Roderick M. Macrae, C. Upchurch, D. K. Rose, Y. Miyake, A. Koda, J. S. Lord, P. S. Shuttleworth, Journal of Physics: Conference Series 551,
- 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),
- 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.