THEORITICAL AND COMPUTATIONAL
PHYSICAL CHEMISTRY Lab
S. H. Sajjadi and G. Parsafar, “Complexity
of Density Dependencies of Thermal- and
Internal- Pressure Compared to that of Total
Ind. Eng. Chem. Res., 2013.
M. Sadeghi, G. Parsafar, “Density-
induced molecular arrangements of
water inside carbon nanotubes”,
Phys. Chem. Chem. Phys., 2013.
F. R. Negreiros, F. Taherkhani, G.
Parsafar, A. Caro, and A. Fortunelli,
“Kinetics of chemical ordering in a
Ag-Pt nanoalloy particle via first-
J. Chem. Phys., 2012.
M. Sadeghi, G. Parsafar, “Toward an
Equation of State for Water inside
J. Phys. Chem. B, 2012.
To contact us:
Phone (Office): +98-21-66165355
Phone (Lab.): +98-21-66165318
Web Designer: S. H. Sajjadi
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.