【报告题目】Progress with Density Functional Theory and other tools for the multiscale modeling of catalysis and complicated biological system
【报告人】Dennis R. Salahub,
Vice-President and Professor, University of Calgary, since 2003;
Director General, the Steacie Institute for Molecular Sciences at the National Research Council of Canada in Ottawa. 1999-2002;
McConnell Chair Professor, Université de Montreal, 1976-1999;
Fellow of the Royal Society of Canada since 1998（加拿大皇家科学院院士）
Fellow of the American Association for the Advancement of Science since 2006 (美国科学促进会会士)
The pioneer developer of Density Functional Theory (DFT), the most popular method in current quantum mechanical computational simulations （密度泛函方法的奠基人）
He has published over 250 research papers and four edited books, and has delivered more than 300 invited lectures nationally and internationally.
We have embarked on a multistage research program on the multiscale theory, simulation, computation and understanding of catalysis along two lines: i) enzymes and ii) heterogeneous nanocatalysts. Steady advances in DFT and our deMon2k software are crucial elements of our progress, which will be illustrated by one or more of the following projects:
I) Electron transfer between proteins – the role of interfacial residues in governing the solvent dynamics to accelerate the electron transfer including the effects of quantum decoherence . The techniques involved are classical Molecular Dynamics combined with the Pathway Model of electron transfer (within Marcus theory), constrained Density Functional Theory (DFT), Born-Oppenheimer Molecular Dynamics and a new methodology for quantum decoherence.
II) Nanocatalysts for in-situ upgrading of the oil sands – We are working with Pedro Pereira’s experimental bitumen upgrading group to help design new nanocatalysts that can be introduced to the oil sands in order to do some of the upgrading underground, leaving undesirable products in the reservoir. So far we are focusing on the hydrogenation of benzene as a model. Techniques include DFT on periodic (VASP) and cluster (deMon) models and a fast semiempirical method from the Miyamoto lab, UAQCMD – Ultra-Accelerated Quantum Chemical Molecular Dyamics
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