| 1 | Theoretical investigation on the structural and electronic properties of complexes formed by thymine and 2`-deoxythymidine with different anions | M. Shakourian-Fard- A. Fattahi | .Struct. Chem | 2012 |
| 2 | The design of a novel ionic liquid derived from α-amino acid anion and N7, N9-dimethylguaninium cation ([dMG][AA]): a theoretical study on the structure and electronic properties | M. Shakourian-Fard- Alireza Fattahi- Ahmad Bayat | J. Phys. Chem. A | 2012 |
| 3 | Molecular structure and character of bonding of mono and divalent metal cations (Li+, Na+, K+, Mg2+, Ca2+, Zn2+, and Cu+) with guanosine: AIM and NBO analysis | M.S. Ahmadi- M. Shakourian-Fard- A. Fattahi | Struct. Chem. | 2012 |
| 4 | What roles do boron substitutions play in structural, tautomeric, base pairing, and electronic properties of uracil? NBO & AIM analysis | Z. Aliakbar Tehrani- A. Fattahi- M. Shakourian-Fard | J. Phys. Org. Chem. | 2012 |
| 5 | Influence of the hydrogen bonding on the basicity of selected macrocyclic amines | M. Nasiri- M. Shakourian-Fard- A. Fattahi | J. Phys. Org. Chem. | 2012 |
| 6 | DFT study of the interaction thymine with Cu+ and Zn2+ | M. Shakorian Fard Jahromi- A. Fattahi | Scientia Iranica | 2009 |
| 7 | Influence of the water molecules (n=1-6) on the interaction between Li+, Na+, K+ cations and indole molecule as tryptophan amino acid residue | M. Shakourian-Fard- M. Nasiri- A. Fattahi- M. Vafaeezadeh | Struct. Chem. | 2012 |
| 8 | Influence of cation-heteroatom (Li+, Na+ and K+) interaction on the structural and thermochemical properties of 2′-deoxythymidine nucleoside: QTAIM and NBO analyses | M. Shakourian-Fard- Alireza Fattahi | J. Theor. Comput. Chem. | 2012 |
| 9 | Interaction of cations with 2`-deoxythymidine nucleoside and analysis of nature and strength of cation bonds | M. Shakourian-Fard- A. Fattahi- Z. Jamshidi | J. Phys. Org. Chem. | 2012 |
| 10 | Computational investigation of thermochemical properties of non-natural C-nucloebases: different hydrogen-bonding preferences for non-natural Watson–Crick base pairs | Z. Aliakbar Tehrani- M. Shakourian-Fard- A. Fattahi | Struct. Chem. | 2013 |
| 11 | Structural and electronic properties of alkyl-trifluoroborate based ionic liquids: a theoretical study | M. Shakourian-Fard- Z. Jamshidi- A. Bayat- A. Fattahi | J. Fluorine Chem. | 2013 |
| 12 | Cooperativity effects of intramolecular OH…O interactions on pKa values of polyolalkyl sulfonic acids in gas and solution phase: a DFT study | A. Najdian- M. Shakourian-Fard- A. Fattahi | J. Phys. Org. Chem. | 2014 |
| 13 | In silico based rank-order determination and experiments on nonaqueous electrolytes for sodium ion battery applications | G. Kamath1- R. Cutler- S.A. Deshmukh- M. Shakourian-Fard- R. Parrish- J. Huether- D. Butt- H. Xiong- S.K.R.S. Sankaranarayanan | J. Phys. Chem. C | 2014 |
| 14 | Trends in Physisorption of Ionic Liquids (ILs) on Boron-Nitride Surface | M. Shakourian-Fard- G. Kamath- Z. Jamshidi | J. Phys. Chem. C | 2014 |
| 15 | Electronic structure insights into the solvation behavior of Mg2+ Ion with Cyclic/Acyclic Carbonates | M. Shakourian-Fard- G. Kamath- S.K.R.S. Sankaranarayanan | ChemPhysChem | 2015 |
| 16 | Trends in Na-ion Solvation with Alkyl-Carbonate Electrolytes for Sodium-Ion Batteries: Insights from First Principles Calculations | M. Shakourian-Fard- G. Kamath- K. Smith- H. Xiong- S.K.R.S. Sankaranarayanan | J. Phys. Chem. C | 2015 |
| 17 | Meta-hybrid density functional theory study of adsorption of imidazolium and ammonium-based ionic liquids on graphene sheet | M. Shakourian-Fard- Z. Jamshidi- A. Bayat- G. Kamath | J. Phys. Chem. C | 2015 |
| 18 | Surface Charge-Transfer Doping of Graphene Nanoflakes Containing Double-Vacancy (5-8-5) and Stone–Wales (55-77) Defects through Molecular Adsorption | M. Shakourian-Fard- Z. Jamshidi- G. Kamath | ChemPhysChem | 2016 |
| 19 | Evaluating the Free Energies of Solvation and Electronic Structures of Lithium-Ion Battery Electrolytes | M. Shakourian-Fard- G. Kamath- S.K.R.S. Sankaranarayanan, | ChemPhysChem | 2016 |
| 20 | Effect of mono-vacant defects on the opto-electronic properties of ionic liquid functionalized hexagonal boron-nitride nanosheets | M. Shakourian-Fard- A. Bayat- G. Kamath | J. Mol. Liq. | 2017 |