Theoritical And computational physical chemistry group

 

Publication: Journal Papers

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Fax: +98-21-66012983
Phone (Office): +98-21-66165355

Phone (Lab.): +98-21-66165318

 

 

 

1. H. Akkbarzade, G. Parsafar, Y. Bayat, Structural Stability of Nano-sized Crystals of HMX: A Molecular Dynamics Simulation Study, Applied Surface Science, 258, 2226, 2012. (PDF)

2. F. Safdari, G. Parsafar, Influence of Quantum Effect on Deviation from Linear Isotherm Regularity, Scientia Iranica, 19, 555, 2012. (PDF)

3. M. Sadeghi, G. Parsafar, Toward an Equation of State for Water inside Carbon Nanotubes, Journal of Physical Chemistry B, 116 , 4943, 2012. (PDF)

4. H. Akbarzadeh, H. Abroshan, F. Taherkhani,  G. Parsafar, Calculation of Thermodynamic Properties of Ni Nanoclusters via Selected Equations of State Based on Molecular Dynamics Simulations, Solid State Communications, 151, 965, 2011. (PDF)

5. F. Taherkhani, H. Abroshan, H. Akbarzadeh, G. Parsafar and A. Fortunelli, Investigation of Magnetic Field Effect on Surface and Finite-Site Free energy in One-Dimensional Ising Model of Nanosystems Phase Transitions, 84, 613, 2011. (PDF)

6. F. Taherkhani, E. Daryaei, H. Abroshan, H. Akbarzadeh, G. Parsafar and A. Fortunelli, On the Existence of an Analytic Solution to the 1-D Ising Model with Nearest and Next-nearest Neighbor Interactions in the Presence of a Magnetic Field, Phase Transitions, 84, 77, 2011. (PDF)

7. F. Taherkhani, H. Abroshan, H. Akbarzadeh, G. Parsafar and A. Fortunelli, Investigation of Magnetic Field Effect on Surface and Finite-Site Free energy in One-Dimensional Ising Model of Nanosystems Phase Transitions, iFirst, 1, 2011. (PDF)

8. F. Taherkhani, E. Daryaei, G. Parsafar and A. Fortunelli, Investigation of Size Effects on the Physical Properties of One-Dimensional Ising Models in Nanosystems, Molecular Physics, 109, 385, 2011. (PDF)

9. H. Abroshan, H. Akbarzadeh, F. Taherkhani, G. Parsafar, Effect of Water:Methanol Content on the Structure of Nafion in the Sandwich Model and Solvent Dynamics in Nano-Channels: A Molecular Dynamics Study, Molecular Physics, 109, 709, 2011. (PDF)

10. C. Izanloo, G. Parsafar, H. Abroshan, H. Akbarzadeh, Calculation of Melting Temperature and Transition Curve for Dickerson DNA Dodecamer on the Basis of Configurational Entropy, Hydrogen Bonding Energy, and Heat Capacity: A Molecular Dynamics Simulation Study, J. Iranian Chemical Society, 8, 708, 2011. (PDF)

11. C. Izanloo, G. Parsafar, H. Abroshan, H. Akbarzadeh, Denaturation of Drew:Dickerson DNA in a High Salt Concentration Medium: Molecular Dynamics Simulations, Journal of Computational Chemistry, 32, 3354, 2011. (PDF)

12. H. Akbarzadeh, H. Abroshan, F. Taherkhani, C. Izanloo, G. Parsafar, Size Dependence and Effect of Potential Parameters on Properties of Nano-Cavities in Liquid Xenon Using Molecular Dynamics Simulation, Chemical Physics, 381, 44, 2011 (PDF)

13. H. Alizadeh Osgouei, G. Parsafar, H. Akbarzadeh, Density and Temperature Dependencies of Liquid Surface Tension, Iran. J. Chem. Chem. Eng., 30, 79, 2011. (PDF)

14. H. Akbarzadeh, H. Abroshan, G. A. Parsafar, Surface Free Energy of Platinum Nanoparticles at Zero Pressure: A Molecular Dynamic Study, Solid State Communications, 150, 254, 2010. (PDF)

15. G. A. Parsafar, H. V. Spohr, G. N. Patey, An Accurate Equation of State for Fluids and Solids, J. Physical Chemistry B, 113, 11977, 2009. (PDF)

16. H. Akbarzadeh, G. A. Parsafar, A Molecular-Dynamics Study of Thermal and Physical Properties of Platinum Nanoclusters, Fluid Phase Equilibria, 280, 16, 2009. (PDF)

17. A. Alizadeh, G. A. Parsafar, Mechanism of Water permeation through Modified Carbon Nanotubes as a Model for Peptide Nanotube Channels, International Journal of Nanotechnology, 6, 926, 2009. (PDF)

18. A. M. Nassimi, G. A. Parsafar, Sensitivity of the Population of States to the Value of q and Legistimate Range of q in Tsallis Statistics, J. Iran Chemical Society, 6,341, 2009. (PDF)

19. M. Shokouhi, G. A. Parsafar, M. Dinpajooh, Deriving Linear Isotherms for Solids, Fluid Phase Equilibria, 271, 94, 2008. (PDF)

20. H. Akbarzadeh, M. Shokouhi, G. A. Parsafar, Using Molecular Dynamic Simulation Data of Calcite in a Wide Pressure Range to Calculate Some of Its Thermodynamic Properties via Some Universal Equations of State, Molecular Physics, 106, 2545, 2008. (PDF)

21. H. Behzadi, D. van der Spole, M. D. Esrafili, G. A. Parsafar, N. Hadipour, Role of Spin State on the Geometry and Nuclear Qudrupole Resonance Parameters in Hemin Complex, Biophysical Chemistry, 134, 200, 2008. (PDF)

22. H. Behzadi, M. D. Esrafili, D. van der Spole, N. Hadipour, G. A. Parsafar, A Theoretical Study of Repeating Sequence in HRP II: A Combination of Molecular Dynamics Simulations and 17-O Quadrupole Coupling Tensor, Biophysical Chemistry, 137, 76, 2008. (PDF)

23. M. Shokouhi, G. A. Parsafar, the Effect of Steepness of Soft-Core Square-Well Potential Model on Some Fluid Properties, Molecular Physics,106, 103, 2008. (PDF)

24. M. Shokouhi, G. A. Parsafar, A New Equation of State Derived by the Statistical Mechanical Perturbation Theory, Fluid Phase Equilibria, 264, 1, 2008. (PDF)

25. M. Khanpour, G. A. Parsafar, New Equations of State for Hard Disk Fluid by Asympotic Expansion Method, Fluid Phase Equilibria, 262, 157, 2007. (PDF)

26. M. Taghikhani, G. A. Parsafar, Theoretical Investigation of the Hydrogen Abstraction Reaction of the OH Radical with CH2FCH2F(HFC-52):A Dual-Level Direct Dynamics Study, J. Physical Chemistry. A,111, 8095, 2007. (PDF)

27. M. Nahaly, G. A. Parsafar, E. Ghoharshadi, Investigation of a New Mean Temperature-Dependent Potential Energy Function for Methane and Its Use for the Prediction of Transport Properties, Molecular Physics, 105,1453, 2007. (PDF)

28. M. Khanpour, G. A. Parsafar, A Simple Method of Generating Equations of State for Hard Sphere Fluid, Chemical Physics, 333, 208, 2007. (PDF)

29. M. Khanpour, G. A. Parsafar, B. Najafi, Calculation of Thermodynamic Properties of Simple Fluids Using a New Derived Pair Correlation Function, Fluid Phase Equilibria, 254,138, 2007. (PDF)

30. A. M. Nassimi, G. A. Parsafar, Making Thermodynamic Functions of Nanosystems Intensive, J. Phys. Condens Matter,19,1, 2007. (PDF)

31. G. A. Parsafar, Z. Kalantar, Calculation of Transport Properties of Dense Fluids Using Modified Enskog Theory and an Appropriate Equation of State, Fluid Phase Equilibria, 235,108, 2007. (PDF)

32. G. A. Parsafar, and I. Ahadzadeh, Effect of Attraction Range of Pair Potential on the Thermodynamic Properties of Fluids, Scientia Iranica, 14, 118, 2007. (PDF)

33. G. A. Parsafar, A. Panahi, Extension of the Dense System Equation of State to Electrolyte Solutions, Iran. J.  Chemical and Chemical Engineering., 26, 17, 2007. (PDF)

34. F. Taherkhani, G. A. Parsafar, M. R. Rahimitabar, Kinetic Investigation of Small Systems Using Different Algorithms, The Journal of Iranian Chemical Society, 3, 327, 2006. (PDF)

35. G. A. Parsafar, M. Shokouhi, Modification of a New Potential Model Used for Calculation of the Second Virial Coefficient and Zero Density Transport Properties, Molecular Physics, 104, 3269, 2006. (PDF)

36. G. A. Parsafar, M. Khanpour, A. A. Mohammadi, Calculation of Equilibrium and Transport Properties Using Modified Hard-Core Potential Models, Chemical Physics, 326, 527, 2006. (PDF)

37. G.A. Parsafar, C. Izanloo, Driving Analytical Expressions for the Ideal Curves and Using the Curves to Obtain the Temperature Dependence of Equation-of-State Parameters, Int. J. Thermophys. , 27, 1564, 2006. (PDF)

38. A. N. Shamkhali, G. A. Parsafar, Effect of Model Potential of Adsorptive Bond on the Thermodynamic Properties of Adsorbed CO Molecules on Ni(111) Surface, J. Phys. Chem. B, 110, 20435, 2006. (PDF)

39. M. Lashkari, M. R. Arshadi, G. A. Parsafar, V. A. Sastri, Cluster/Polarized Continuum Models for Density Functional Theory Investigations of Benzimidazole Corrosion Inhibitors at Metal/Solution Interface, Corrosion, 63, 199, 2006. (PDF)

40. G. A. Parsafar, Z. Kalantar, Extension of Linear Isotherm Regularity to Long Range Primary, Secondary and Tertiary Alcoholes, Ketones and 1-Carboxylic Acids by Group Contribution Method, Fluid Phase Equilibria, 234, 11, 2005. (PDF)

41. M. Taghikhani, G. A. Parsafar,  H. Sabzyan, Theoretical Investigation of Hydrogen Abstraction Reaction of the (OH) Radical with CH3CHF2 (HFC 152-a) : A Dual Level Density Functional Theory Dynamics Study, J. Phys. Chem. A, 109, 8158, 2005. (PDF)

42. M. Lashkari, M. R. Arshadi, G. A. Parsafar, A Simple and Fast Method for Comparison of Corrosion Inhibitor Powers Between Pairs of Pyridine Derivatives, Corrosion, 61(8), 778, 2005. (PDF)

43. M. Taghikhani, G. A. Parsafar, Rate Constant Computation: An Application of Direct Dynamics Calculations, Kharazmi Journal of Chemistry, 1, 19, 2005. (PDF)

44. K. Khosravi, H. Sabzyan, A. Zeini, G. A. Parsafar, A More Accurate Prediction of Liquid Evaporation Flux, Iran J. Chem. Chem. Eng. 23, 45, 2004. (PDF)

45. G. A. Parsafar, H. Saydi, Accuracy of Different EOSs in Predicting the Ideal Curve and Driving the Temperature Dependencies of Their Parameters, Int. J. Thermophys. 25, 1819, 2004. (PDF)

46. M. R.Arshadi, M. Lashkari, G.A Parsafar, Cluster Approach to Corrosion Inhibition Problems, Interaction Studies, Material Chemistry and Physics, 86, 311, 2004. (PDF)

47. M. Ghaemi, B. Mirza, G.A. Parsafar, Constructing the Critical Cure for a Symmetric Two- Layer Ising Model, J. Theoretical and Computational Chemistry, 3, 217, 2004. (PDF)

48. G. A. Parsafar, F. Madani, Deriving Analytical Expression for the Fugacity Coefficient of the Supercritical Fluids, High Temperatures-High Pressures, 35/36,529 (2003). (PDF)

49. F. Kermanpour, G.A. Parsafar, G. A. Mansoori, Investigation of Temperature and Density Dependences of the Effective Pair Potential Parameters Using Variational Theory, Int. J.Thermophys. 25, 187, 2004. (PDF)

50. M. Khanpour, G. A. Parsafar, B. Najafi, Analytic Solution to Integral Equations of Liquid State Theories for Potentials with a Hard Core at Low Densities, J. Phys. Soc .Japan, 73,1197, 2004. (PDF)

51. H. Farrokhpour, G. A. Parsafar, A New Analytical Expression for the Free Energy of Hard-Core Fluids, J. Physical Soc. of Japan, 72, 2747, 2003. (PDF)

52. G. A. Parsafar, Z. Kalantar, Extension of Linear Isotherm Regularity to Long Chain Alkanes, Iran. J. Chem. And Chem. Eng., 22,1, 2003. (PDF)

53. M. Ghaemi, G. A. Parsafar, Size Reduction of the transfer Matrix of Two-Dimensional Ising and Potts Models, Iranian Journal of Physics Research, 4, 1, 2004. (PDF)

54. Y. Ghayeb, B. Najafi, V. Moeini, G. A. Parsafar, Viscosity Calculation of Supercritical Gases Based on the Modified Enskog Theory,  High Temperatures-High pressures, 35/36, 217, 2003. (PDF)

55. Y. Ghayeb, B. Najafi, B. Daneshman, G. A. Parsafar, Three Parameter  Correlation Functions for the Calculation of Thermal Conductivity of Gases and Liquids, High Temperatures-High pressures, 35/36, 313, 2003. (PDF)

56. Y. Ghayeb, B. Najafi, V. Moeini, G.A. Parsafar, Viscosity Calculation of Supercritical Gases Based on the Rainwater-Friend Theory and the Modified Enskog Theory, Iran. J. Chem. and Chem. Eng. 21, 74, 2002. (PDF)

57. G. A. Parsafar, F. Kermanpour, Prediction of Temperature and Density Dependencies of the Parameters of the Average Effective Binary Mixture Pair Potential Using only the LIR Equation of State, Int. J. Thermophys. 22, 1795, 2001. (PDF)

58. M. Ghaemi, G. A. Parsafar, M. Ashrafizaadeh, Calculation of Critical Temperaure for 2-and 3-Dimensional Ising Models and Potts Models Using the Transfer Matrix Method, J. Phys. Chem. B 105, 10355, 2001. (PDF)

59. G. A. Parsafar, V. Moeini, B. Najafi, Pressure Dependency of Liquid Vapor Pressure, Gibbs Prediction Improvement, Iranian J. Chem. Chem. Eng. 20, 37, 2001. (PDF)

60. E. Keshavarzi, G. A. Parsafar, The Direct Correlation Function and its Interpretation via the Linear Isotherm Regularity, Journal of Physical Society of Japan, 70, 1101, 2001. (PDF)

61. G. A. Parsafar, S. A. Norian, Intersection Points In Dense Fluids Using Equations of State, Iranian Physics Research ,1 ,301, 2001. (PDF)

62. B. Najafi, Y. Ghaeb, G. A. Parsafar, New Correlation function for Viscosity Calculation of Gases over Wide Temperature and  Pressure Ranges, Int. J. Thermophys, 21, 1011, 2000. (PDF)

63. G. A. Parsafar, E. Keshavarzi, Solubility Predection Using Statistical Mechanics, Bull. of Chem. Soc. of Japan, 73, 2445, 2000. (PDF)

64. G. A. Parsafar, E.Noparast, E. Keshavarzi, Coomparison of Equations of State from Joule-Thomson Coefficient, J. Sci. I. R. Iran, 11, 109, 2000. (PDF)

65. G. A. Parsafar, N. Farzi, Investigation of Isothermal Intersection Point of Solids Using Equation of State, Iranian Physics Research,1, 45, 1999. (PDF)

66. Sh. Ranjbar, G. A. Parsafar, A New Exact Method for Solving the Two-Dimensional Ising Model, J. Phys. Chem. B, 103, 7514, 1999. (PDF)

67. G. A. Parsafar, F. Kermanpour, B. Najafi, Prediction of the Temperature, and Density Dependencies of the Parameters of the Average Effective Pair Potential Using only the LIR Equation of  State, J. Phys. Chem. B, 103, 7287, 1999.. (PDF)

68. E. Keshavarzi, G. A. Parsafar, Prediction of the Metal-Non-Metal Transition Using the Linear Isotherm Regularity; J. Phys. Chem. B. 103, 6584, 1999. (PDF)

69. E. Keshavarzi, G.A. Parsafar, B. Najafi, Predection of the Inversion  Curve and the Maximum Value of μJ-T for Some Refrigerant, Int. J. Themophys., 20, 651, 1999. (PDF)

70. E. Keshavarzi, G. A. Parsafar, B. Najafi, Inversion Prediction of Attraction Branch of the Effective Pair Potential by Using The Joule-Thomson Curve, Int. J. Thermophys., 20, 643, 1999. (PDF)

71. S. Ranjbar, G.A. Parsafar, B. Najafi, Calculation of Osmotic Pressure Using A Closed System Model, J. Sci. I. R. Iran, 10, 233, 1999. (PDF)

72. G. A. Parsafar, Y. Ghayeb: A New Tri-Parametrical Law of Corresponding States for Subcritical Dense Fluids, Iran J. Chem. and Chem. Eng. 17, 49, 1998. (PDF)

73. N. Farzi, G. A. Parsafar, Common Intersection Points of Binary Mixtures: Unlike Interactions Compared to Like Ones, J. Phys. Chem. B.  101, 8578, 1997. (PDF)

74. G. A. Parsafar, N. Farzi, B. Najafi, A General Equation of State for Dense Fluids, Int. J. Thermophys., 18, 1197, 1997. (PDF)

75. B. Najafi, G. A. Parsafar, Extension of Linear Isotherm Regularity to Low Density range; J. SC. I. R. Iran, 8, 236, 1997. (PDF)

76. G. A. Parsafar, K. Khosravi Darani, Surface (100) for f.c.c Platinum and Gold Using Monte-Carlo, Iranian Physics Research, 2,86, 1992. (PDF)

77. G. A. Parsafar, N. Sohraby, Density Calculation of Compressed Liquid Mixtures Using LIR Along with Mixing and Combining Rules: J. Phys.Chem.100, 12644, 1996..  (PDF)

78. S. Alavi, G. A. Parsafar, B. Najafi, Selected Thermophysical Properties of Dense Fluids Using a General Regularity, Int. J. Thermophys., 16, 1421, 1995. (PDF)

79. G. A. Parsafar, An Accurate Solution for Two-Dimensional Model of Albite Using Statistical Mechanics, J. Sci. I. R. Iran, 6. 38, 1995. (PDF)

80. G. Parsafar, Statistical-Mechanical Model Calculation of Thermodynamic Properties of Albite Using a Two-Dimensional-Model, J. Sci. I. R. Iran, 6, 169, 1995. (PDF)

81. B. Najafi, G. A. Parsafar, S.Alavi, Investigation of some Regularities for Dense Fluids Using a Simple Equation of State, J. Phys. Chem. 99, 9248, 1995. (PDF)

82. G. A. Parsafar, E.A. Mason, Linear Isotherms for Dense Fluids: Extension to Mixtures, J. Phys. Chem. 98, 1962, 1994. (PDF)

83. G. A. Parsafar, E.A. Mason, Universal Equation of State for Compressed Solids, Phys. Rev. B, 49, 3049, 1994. (PDF)

84. G. A. Parsafar, Effect of the Next nearest Neighbor Interaction on the Order-Disorder Phase Transition, J. Sci. I. R. Iran, 4, 23, 1993. (PDF)

85. G. A. Parsafar, E.A. Mason, Linear Isotherms for Dense Fluids: A New Regularity, J. Phys. Chem., 97, 9048, 1993. (PDF)

86. G. A. Parsafar, F. Kermanpour, Calculation of Thermodynamic Properties of Fluids Using a New Equation of State, Iran. J. Chem. & Chem. Eng. 11, 24, 1992. (PDF)

87. G. A. Parsafar, Deriving the Equation of State for Liquids and Extension of the Principle of Corresponding States, J. Sci. I. R. Iran, 2, 111, 1991. (PDF)

88. G. A. Parsafar, Y. Ghayeb, A Study of Na/K Feldspar Solid Solution Using Statistical mechanics, Iran J. Chem. & Chem. Eng. 10,4, 1991. (PDF)

89. G. A. Parsafar, Exact Solution to the One-and Two Dimensional Models of the Binary Lattice with Nearest Neighbor Interactions, J. Phys. Chem. 94,  3795, 1990. (PDF)

90. G. Rajabali, A Metastable State of Albite (at Some Temperatures), Iran. J. Sci. & Techn.12, 15, 1988. (PDF)

91. G. Rajabali, Ordering Behavior of Albite Using the Modified Sequential Construction Method, Am. Mineral.73, 91, 1988. (PDF)

92. G. Rajabali, Importance of the Size of the Unit in Models of Ordering Behavior for Albite, Am. Mineral, 72, 83, 1987. (PDF)

93. G. Rajabali, Calculation of Order Parameter and the Configurational Entropy of Model Albite Using the Sequential Construction Method, J. Chem. Soc. Faraday Trans., 2, 473, 1986. (PDF)

94. G. Rajabali, and R. M. Mazo, Generalization of the Kikuchi-Hijmans-deBoor: Method for Order Disorder Problem to Complex Lattice, Int.Qunt. Chem., 16, 117, 1982. (PDF)

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