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University
Home
Contact
Research Interests
News
Research Group
Publications
Open Positions
Undergraduate Projects
Teaching
Department
University
|
Research − Overview
Generally, our research is computational in nature. In other words, we are doing chemistry with computers, or I sometimes call it chemistry in silico. (No explosions or smelly solvents here!) For a brief description of our computer systems, see the Computer Clusters page.
Principally, undergraduate research projects can be of two types:
(i) computational modeling of specific (typically inorganic) chemical questions, and
(ii) method and code development.
Prior knowledge of computational chemistry is not necessarily required for modeling projects. (Although, of course, such knowledge − CHEM4660 or the lab of CHEM3360 − doesn't hurt either!) Such projects are normally chosen out of the existing and ongoing research within my group. Thus, these types of projects require a strong interest in the chemistry being studied. Sometimes, such projects involve collaboration with experimental groups, on campus or elsewhere in the world.
On the other hand, to work on method development, students would need to have some programming experience already, as well as an understanding of quantum mechanics (as taught, for instance, in CHEM3360): Essentially, we are working out quantum-mechanical equations (say, for the calculation of the solvation energy or the NMR shielding) in detail, and then we turn them into code − write the code, debug, test and optimize it. Typically, this is done within the environment of an existing code such as ADF.
Research − Themes
Currently, we have the following research projects and programs in my group. (See also elsewhere on these webpages, e.g. the research page, and feel free to talk to me for more details.)
- Theoretical actinide molecular science: We are interested in the chemistry of the early actinides such as U, Np, Pu, with a focus on their environmental chemistry and on fundamental questions. Current projects concern e.g. aqueous species, macrocycle inclusion complexes or adsorption and reactions on mineral surfaces. See paper A43 (Acc. Chem. Res. 43 (2010), 19) for an overview of our work in this area.
- Environmental (aqueous/ surface) chemistry of mercury and uranium. Two examples are interaction of aqueous U with a mineral surface or thermodynamic properties of HgS.
- Solar energy: (i) We are using the tools of computational chemistry to understand fundamental aspects of "dye-sensitized solar cells" (DSSC), specifically the role of the dye (often a Ru complex) and of the I-/I3- redox couple. (ii) We are also modeling water splitting reactions catalyzed by transition metal complexes.
- Homogeneous catalysis/ computational methodology: The current focus is on olefin polymerization, as well as on understanding the accuracy of density functional (DFT) and solvation methods (so-called benchmarking).
- Metal-protein interactions.
- Hydroxyproline derivatives are being characterized by quantum chemistry. Our calculations provide unique complementary data to the experimental work.
- Method and code development aiming at (i) solvation models and (ii) analysis of calculated NMR parameters.
Practical Details
Undergraduate research projects would be summer projects or 4th year research projects. Another possibility might be a COOP work term. In any case, please talk to me if you are interested! Uusally, I don't formally advertise undergraduate positions.
For summer projects, as they involve a salary, some planning is necessary, which means that you should probably contact me well in advance. For instance, the departmental deadline for NSERC scholarships or Faculty of Science funding tends to be in December of each year.
On the other hand, 4th year (CHEM4710) projects involve departmental approval and some other formal requirements, so as to get the course credit and a course mark. I can explain the details, as can the departmental office.
Finally, I want to briefly comment on a different type of pratical details.
Working in my group, you will get to use a desk and Mac desktop computer in room 401 Parker, our student/ postdoc office. In your work, you will typically manage your simulations using a LINUX environment on the desktop computer (or, in fact, your home computer) and remote access to start and manage your calculations and to extract the results. You will have to create the input files, start and manage the calculations, and extract the relevant results from the outputs. We produce lots of numbers, and we ask ourselves, what do the numbers mean?
You will interact with the other group members, especially with regards to the technical details. You are also expected to study the scientific literature related to your project. I try to be available, mostly for scientific discussions, direction and so on, but of course also for any concern that you might have.
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