Welcome to Dr. K. Eskandari

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Office : Department of Chemistry, Isfahan University of Technology, Isfahan Email : k.eskandari@cc.iut.ac.ir Phone : +98 31 33913255 Fax : +98 31 33912350 Web Site : K. Eskandari

Associate Professor of Physical Chemistry

Research Fields : Quantum Chemistry

Quantum Theory of Atoms in Molecules (QTAIM)

Theortical and Computational Chemistry

Teaching

Last News

Recent Publications

Bonding in the high spin lithium clusters: Non‐nuclear attractors play a crucial role

A naphthalenecarboxamide based fluorescent sensor for selective detection of Fe3+ and CN‾: Live cell imaging and INHIBIT logic gate operation

Boron Triel Bonds: A Quantum Chemical Topology Perspective

An anthracene–quinoline based dual-mode fluorometric–colorimetric sensor for the detection of Fe 3+ and its application in live cell imaging

Tetrel Bonds; a Theoretical Study Based on the Laplacian of Electron Density and Interacting Quantum Atoms Analysis

Chemical stability of sulfonated poly (benzimidazole) s in proton exchange membrane fuel cells: A comprehensive Ab initio mechanistical study

Fluorine as a Lewis acid: A symmetry‐adapted perturbation theory based on density functional theory and interacting quantum atoms study of noncovalent interactions in the NCF⋯NH3 complex

Fluorine as a Lewis acid: A symmetry‐adapted perturbation theory based on density functional theory and interacting quantum atoms study of noncovalent interactions in the NCF

Complementary Features of Inorganic (M–X) and Organic (C–X′) Halogens in C–X′···X–M Halogen Bonds: A Study Based on Structure, Energy, and Topological Electron Density

Fluorine as a Lewis acid: A symmetry‐adapted perturbation theory based on density functional theory and interacting quantum atoms study of noncovalent interactions in the NCF …

Chemical stability of sulfonated poly(benzimidazole)s in proton exchange membrane fuel cells: A comprehensive Ab initio mechanistical study

Fluorine as a Lewis acid: A symmetry‐adapted perturbation theory based on density functional theory and interacting quantum atoms study of noncovalent interactions in the NCF

Complementary Features of Inorganic (MX) and Organic (CX') Halogens in CX'center dot center dot center dot XM Halogen Bonds: A Study Based on Structure, Energy, and Topological

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

New Journal of Chemistry

CrystEngComm

Cover Image: ChemPhysChem

Directionality of Halogen Bonds: An Interacting Quantum Atoms (IQA) and Relative Energy Gradient (REG) Study

Arrangement and nature of intermolecular hydrogen bonding in complex biomolecular systems: modeling the vitamin C---L-alanine interaction

Metal–ligand bond directionality in the M2–NH3 complexes (M= Cu, Ag and Au)

Experimental and theoretical structural determination, spectroscopy and electrochemistry of cobalt (III) Schiff base complexes:

Endohedral pnicogen and triel bonds in doped C 60 fullerenes

Strain or electronic effects? MP2 and DFT aromaticity investigation in small ring annulated benzene

van der Waals DFT ONIOM study of the adsorption of DNA bases on the Cu (111) nanosurface

Sulfonated or phosphonated membranes? DFT investigation of proton exchange in poly (oxadiazole) membranes

Theoretical investigation of proton-transfer in different membranes for PEMFC applications in low humidity conditions

Nature of Beryllium Bonds in View of Interacting Quantum Atoms and Natural Energy Decomposition Analysis

Nature of Intramolecular Interactions of Vitamin C in view of Interacting Quantum Atoms; The Role of Hydrogen Bond Cooperativity on Geometry

Theoretical investigation of proton-transfer in different membranes for PEMFC applications in low humidity conditions

Does Fluorine Participate in the Halogen Bonding?

Comparison of halogen bonds in M−X⋯N contacts (M=C, Si, Ge and X=Cl, Br)

Hydrogen–Hydrogen Interaction in Planar Biphenyl: A Theoretical Study Based on the Interacting Quantum Atoms and Hirshfeld Atomic Energy Partitioning Methods

Synthesis, characterization, crystal structure determination and computational study of the two new bidentate O, N Schiff bases derived from bromosalicylaldehyde and amines containing alkyl halide pendant groups

Pnicogen Bonds—: A Theoretical Study Based on the Laplacian of Electron Density

Oxidative addition of n-alkyl halides to diimine–dialkylplatinum (II) complexes: a closer look at the kinetic behaviors

Approximate transferability in conjugated polyalkenes

Closed shell oxygen–oxygen bonding interaction based on electron density analysis

The chemical nature of very strong hydrogen bonds in some categories of compounds

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Welcome to Dr. K. Eskandari

Teaching

Last News

Recent Publications