First principles study of oxygen adsorption on nickel-doped graphite,  M. Nahali and F. Gobal,
Mol. Phys. 110, 1437-1445 (2012).

Adsorption and dissociation of hydrogen peroxide on small Pd_xM_3-x (M=Pt, Cu; x = 1-3) clusters:
A hybrid density functional study, M. Nahali , F. Gobal, and R. Arab, Mol. Phys. 109, 1797–1804 (2011).

Theoretical study of nitrogen monoxide adsorption on small Si_x(x=3–5) clusters, M. Nahali and F. Gobal,
Mol. Phys. 109, 229–237 (2011).

Adsorption of carbon monoxide on Si_xGe_4–x(x=0–4) nano-clusters: a hybrid meta density functional study,
M. Nahali and F. Gobal, Mol. Phys. 108, 1317–1327 (2010).

A comparative DFT study of atomic and molecular oxygen adsorption on neutral and negatively charged
Pd_xCu_{3_x} (x = 0–3) nano-clusters, F. Gobal, R. Arab, and M. Nahali,  J. Mol. Struc.  959, 15-21 (2010).

A DFT study of carbon monoxide adsorption on a Si₄ nano-cluster, M. Nahali and F. Gobal,  Mol. Phys.
107, 1805–1810 (2009).

Computation of some thermodynamic properties of nitrogen using a new intermolecular potential
 from molecular dynamics simulation, E.K. Goharshadi , M. Abbaspour, M. N. Jorabchi, M. Nahali,
Chem. Phys. 358, 185–195 (2009).

Investigation of a new mean temperature-dependent potential energy function for   methane and
its use for the prediction of transport properties, M. Nahaly, G. A. Parsafar, and E. K. Goharshadi,
Mol. Phys. 105, 1453–1463 (2007).

Determination of potential energy function and transport properties of sulphur Hexafluoride,
E. K. Goharshadi, M. Nahali, and M. Baherololoom, Ind. J. Chem.   44A, 1333-1338, (2005).