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Sara Fakhraee
Sara Fakhraee
Associate professor of computational chemistry, Payame Noor University
Verified email at pnu.ac.ir - Homepage
Title
Cited by
Cited by
Year
Electron density analysis of weak van der Waals complexes
AH Pakiari, S Fakhraee
Journal of Theoretical and Computational Chemistry 5 (03), 621-631, 2006
192006
Theoretical Study on the Unimolecular Dissociation of CH3SCH3 and CH3SCH2
SH Mousavipour, L Emad, S Fakhraee
The Journal of Physical Chemistry A 106 (11), 2489-2496, 2002
182002
Insights into the mechanism of inhibition of phospholipase A2 by resveratrol: An extensive molecular dynamics simulation and binding free energy calculation
S Sharifpour, S Fakhraee, R Behjatmanesh-Ardakani
Journal of Molecular Graphics and Modelling 100, 107649, 2020
122020
Orbital representation of kinetic energy pressure
S Fakhraee, SM Azami
The Journal of chemical physics 130 (8), 2009
122009
Decomposition of deformation density into orbital components
AH Pakiari, S Fakhraee, SM Azami
International Journal of Quantum Chemistry 108 (3), 415-422, 2008
112008
DFT, NBO, and NRT analysis of alkyl and benzyl β-silyl substituted cations: carbenium ion vs. silylium ion
HA Dabbagh, M Zamani, S Fakhraee
Research on Chemical Intermediates 38, 1551-1570, 2012
102012
The nature of resonance and hyperconjugation for cyclic β-silyl substituted carbocations: NBO, NRT, EDA, and NMR studies
HA Dabbagh, M Zamani, S Fakhraee
Research on Chemical Intermediates 39, 2011-2033, 2013
82013
Deformation density components analysis of fullerene-based anti-HIV drugs
S Fakhraee, M Souri
Journal of molecular modeling 20, 1-10, 2014
52014
Double hydrogen bond interaction in 7-azaindole complexes with protic solvents
S Fakhraee, M Souri
Journal of Molecular Graphics and Modelling 70, 45-53, 2016
42016
Transport properties of fluids using new rough hard-sphere and molecular dynamics simulation
M Farhadi, S Fakhraee, F Akbari
Journal of Molecular Liquids 274, 246-253, 2019
22019
A new dual nickel/ferrocenyl-chalcone as photoredox catalyst along with DFT studies for the three-component domino performance
M Bashiri, M Hosseini-Sarvari, S Fakhraee
Journal of Photochemistry and Photobiology A: Chemistry 451, 115494, 2024
12024
Bis-ferrocenyl-hydrazide metal complexes: studying electronic functional groups as newly potent homogeneous photocatalysts for C (sp 3)–H and C (sp 2)–H bond oxidation …
M Bashiri, M Hosseini-Sarvari, S Fakhraee
Molecular Systems Design & Engineering 9 (1), 112-139, 2024
12024
Ultrafast luminescence decay in Rhenium (I) complexes with Imidazo [4, 5-f]-1, 10-phenanthroline ligands: TDDFT method
Z Yazdanpanahfard, M Oftadeh, S Fahkraee
Physical Chemistry Research 8 (4), 609-627, 2020
12020
Colorimetric detection of clotrimazole environmental pollutant using a newly developed chemosensor; an experimental and theoretical study
H Tavallali, S Fakhraee, M Dashti Darvishzadeh, MA Karimi, E Rahimi
International Journal of Environmental Analytical Chemistry, 1-19, 2024
2024
AIM and NBO Analyses of Cation-π Interaction between Benzene and Lithium Cation
S Fakhraee, N Davoodian
2014
The Analysis of Energy gap of Novel Star-shaped Nano-sheets Based on the Geometrical Symmetry
S Fakhraee, N Davoodian
2014
Theoretical investigation on electronic structure of transition metal doped carbon nanocones
S Fakhraee, S Eydivandi
2013
TOPOLOGICAL ELECTRON DENSITY ANALYSIS OF METAL-AND NON-METAL-EMBEDDED CARBON NANOCONES
S FAKHRAEE, M PAKNEZHAD
2013
DECOMPOSITION OF DEFORMATION DENSITY OF METAL-AND NON-METAL-EMBEDDED CARBON NANOCONES
S FAKHRAEE, M PAKNEZHAD
2013
THE ELECTRONIC STRUCTUR E INVESTIGATION OF STAR-SHAPE D BORON NITRIDE SHEETS
S Fakhraee, N DAVOODIYAN
2013
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Articles 1–20