Recent publications S. H. Sajjadi and G. Parsafar, “Complexity of Density Dependencies of Thermal- and Internal- Pressure Compared to that of Total Pressure”, Ind. Eng. Chem. Res., 2013. Read More M. Sadeghi, G. Parsafar, “Density- induced molecular arrangements of water inside carbon nanotubes”,  Phys. Chem. Chem. Phys., 2013. Read More F. R. Negreiros, F. Taherkhani, G. Parsafar, A. Caro, and A. Fortunelli, “Kinetics of chemical ordering in a Ag-Pt nanoalloy particle via first- principles simulations”, J. Chem. Phys., 2012. Read More M. Sadeghi, G. Parsafar, “Toward an Equation of State for Water inside Carbon Nanotubes”, J. Phys. Chem. B, 2012. Read More
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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. 
(From L to R) M. Boraghi, F. Safdari, P. Ansari, N. Masoumi, Prof. Parsafar, M. Taghikhani, M. Farshad, S. H. Sajjadi.