Archive of Older Research Projects

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Some Recently Completed Research Projects Theoretical Actinide Molecular Science Some recent projects, now completed, were as follows: (i) Gas-phase actinide chemistry: reaction mechanism of experimentally observed oxygen exchange. (ii) We have studied the interactions between uranyl complexes and a coiled-coil protein. (iii) Aqueous chemistry; species such as hydroxides or actinyl aquo, peroxo and carbonate complexes are of particular interest. We have reviewed our earlier work in computational/theoretical actinide chemistry [see Acc. Chem. Res. 43 (2010), 19−29].      Environmental Chemistry In the area of environmental mercury chemistry, we have pursued the following projects: (i) novel fluorescence sensors for mercury; (ii) aqueous mercury species: structures and thermodynamic parameters; (iii) interactions of environmental mercury and other metals with ice surfaces; (iv) molecular-level mechanism of the toxicological Hg−Se antagonism. Solar Energy In the solar energy area, we have studied the dye-sensitized solar cell (DSSC) a very promising next-generation solar cell technology. Specifically, we applied quantum chemistry to study elementary chemical processes within this assembly, such as, for instance, the interaction of the redox couple and additives with the TiO2 semiconductor or the regeneration of various dyes by the redox couple. Fundamental understanding of elementary processes within the DSSC may help achieve a dramatic improvement in device performance.         In addition, we have studied the mechanism of the catalytic water splitting by Ru complexes. (Noting the intermittency of sunlight, an efficient way of storing energy − e.g. as chemical fuel − is crucial to the large-scale application of solar energy conversion.)    Hydroxyproline Derivatives This collaborative project involved the computational study of the prolyl cis−trans distribution in glycosilated hydroxyproline derivatives. Method Development and Benchmarking of Methods We are continuously working on the development of new quantum-chemical methods and on the evaluation ("benchmarking") of existing approximations, as applied to various chemical problems. In the recent past, we have completed the following specific projects: (i) Evaluation of relativistic methods, continuum solvation models and approximate DFT methods for applications to the chemistry of heavy elements. (ii) A collaborative project (Prof. P. Budzelaar, formerly University of Manitoba) within the framework of the Dutch Polymer Institute (DPI) aiming at developing an automated high-throughput computing engine for evaluating polymerization catalysts. Within this project, the primary role of our group was the evaluation of new DFT functionals and, more generally, the development of computational protocols for this purpose.                   Old Archive Page Link to old research page (archived; last major update around 2007).