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Research in theoretical and computational physical chemistry group at department of chemistry, Sharif University of Technology spans a wide range of activities, including the design of new theories, approximations and computational methods, the computer implementation of such methods, and their application to a wide variety of chemical problems. The theoretical tools include quantum theory and density functional theory (DFT) of electronic structure, statistical mechanics, and a variety of simulation methods, including Monte Carlo, Molecular Dynamics (MD), and ab initio MD, as well as global optimization algorithms for the exploration of multi-dimensional energy surfaces. Application areas include Equations of state, nano-scale science, absorption of gas on surface, fuel cells, biochemistry (Proteins and DNA), catalysis, high-energy species, and atmospheric and environmental chemistry. |
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Email: parsafar@sharif.edu |
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To contact us: |
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Fax: +98-21-66012983 Phone (Lab.): +98-21-66165318
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Professor Parsafar’s group Department of Chemistry Sharif University of Technology
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Theoritical And computational physical chemistry group
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