Dr. R. James Evans

email: [email protected]

I am a theoretical physicist specializing in the quantum chemistry of mineral systems. My interests include mineral formation in aqueous environments, using theory to enhance solid state characterization methods, and the geometry of transition metal coordination sites. In my past work, I have used ab initio electronic structure calculations to investigate the link between local distortion environments and Mössbauer hyperfine parameters; and explored the process of water exchange in aqueous aluminum using ab initio and molecular dynamics.

Post-Doctoral Experience

2006-2008 Research group of Dr. James Rustad,
Department of Geology, University of California, Davis

Computational Experience

I have experience with Gaussian (Unix and Windows), GAMESS, NWChem and SCC Xa (a density functional code for calculating Mössbauer hyperfine parameters) ab initio programs, and the GROMACS molecular dynamics package. I have done some scientific programming with C in Unix/Linux. In general computing I have used Windows, Linux and Mac operating systems.


2001-2006 Ph.D. in Physics at the University of Ottawa.
Supervisor: Dr. Denis G. Rancourt
1998-2001 M.Sc. in Physics at the University of Ottawa; researching with the Theory and Computation Group at the Steacie Institute of Molecular Sciences, National Research Council of Canada.
Co-Supervisors: Dr. Denis G. Rancourt (U. of Ottawa) & Dr. John Tse (NRC)
1998-2001 B.Sc. in Mathematical Physics at Simon Fraser University, Burnaby, British Columbia.

Teaching Experience

1998-2002 First year Physics Lab, University of Ottawa;
Physics Teaching Assistant of the Year, 2001


Evans, R. James, Rustad, J. R., and Casey, W.H. (2008) Calculating geochemical reaction pathways - Exploration of the inner-sphere water exchange mechanism in Al(H2O)63+(aq) + nH2O with ab initio calculations and molecular dynamics, Journal of Physical Chemistry A 112, 4125-4140. [Link]

Evans, R. James (2006) Mössbauer hyperfine parameters in oxygen-coordinated octahedral Fe2+ from electronic structure calculations, Ph.D. thesis, University of Ottawa, Ottawa, Ontario, Canada.

Evans, R. James, Rancourt, D. G., and Grodzicki, M. (2005) Hyperfine electric field gradients and local distortion environments of octahedrally coordinated Fe2+, American Mineralogist 90, 187-198. [Link]

Evans, R. James, Rancourt, D. G., and Grodzicki, M. (2005) Hyperfine electric field gradient tensors at Fe2+ sites in octahedral layers: Towards understanding oriented single-crystal Mössbauer spectroscopy measurements of micas, American Mineralogist 90, 1540-1555. [Link]

Mercier, P.H.J., Evans, R. James, and Rancourt, D.G. (2005) Geometric crystal chemical models for structural analysis of micas and their stacking polytypes, American Mineralogist 90, 382-398. [Link]

Piilonen, P.C., Rancourt, D.G., Evans, R. James, Lalonde, A.E., McDonald, A.M., and Shabani, A.A.T. (2005) The relationships between crystal chemical and hyperfine parameters in members of the astrophyllite-group: A combined 57Fe Mössbauer spectroscopy and single crystal X-ray diffraction study, European Journal of Mineralogy 16, 989-1002. [Link]

Evans, R. James (2001) Electric field gradient of octahedral Fe2+ in layer silicates, M.Sc. thesis, University of Ottawa, Ottawa, Ontario, Canada.

Conference Presentations

Evans, R. James, Tse, J. S., and Rancourt, D. G. (1999) Electronic structure calculations of electric field gradient parameters in distorted FeO610- octahedra (Poster), International Conference on the Application of the Mössbauer Effect, Garmisch-Patenkirchen, Germany.

Evans, R. James, Rancourt, D.G., Tse, J. S., and Grodzicki, M. (2001) Theoretical quadrupole splitting distributions of octahedral Fe2+ in layer silicates (Poster), International Conference on the Application of the Mössbauer Effect, Oxford, U.K.


Please email me for references.