Bijan Najafi

najafi@iut.ac.ir

Office

College of Chemistry,Isfahan University of Technology,Isfahan, Iran, 84154

Phone

+98 311 3913265

Fax

+98 311 3912350

Research Interests

Prediction and calculation of Thermodynamical quantities of Gases and Liquids at high Temperatures and high pressures where the accurate data are rare or measurements are impractical or expensive

Investigation on the Ozone friendly Refrigerants

Molecular Dynamics Simulation

Journal Papers

Title	DOI	type
Decomposition of the interaction energy of several flavonoids with Escherichia coli DNA Gyr using the SAPT (DFT) method: The relation between the interaction energy components, ligand structure, and biological activity	#	Journal
The effect of curvature of Li-doped polycyclic hydrocarbon on its interaction energy with H2 and H2O: DF-SAPT (DFT) calculation	#	Journal
Energy decomposition analysis of the intermolecular interaction energy between different gas molecules (H 2, O 2, H 2 O, N 2, CO 2, H 2 S, and CO) and selected Li+-doped graphitic molecules: DF-SAPT (DFT) calculations	#	Journal
Prediction of the Thermal Conductivity of Refrigerants by Computational Methods and Artificial Neural Network	#	Journal
A new force field for the adsorption of H2 O2 N2 CO H2O and H2S gases on alkali doped carbon nanotubes	#	Journal
Free energy simulations of amylin I26P mutation in a lipid bilayer	#	Journal
Molecular Dynamics and ab Initio Studies of the Effects of Substituent Groups on the Thermodynamic Properties and Structure of Four Selected Imidazolium-Based Tf2N- Ionic Liquids	#	Journal
Kinetics and thermodynamics of nickel sorption to calcium palygorskite and calcium sepiolite A batch study	#	Journal
Viscosity prediction by computational method and artificial neural network approach The case of six refrigerants	#	Journal
Computational prediction of temperature dependence of 13C NMR lineshapes of planar molecules in structure I clathrate hydrates	#	Journal