THEORITICAL AND COMPUTATIONAL
PHYSICAL CHEMISTRY Lab
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
Home Research Members Publication Gallery
To contact us:
Email: parsafar@sharif.edu
Fax: +98-21-66012983
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.
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.
