Mahmoud Mirzaei

Application of pristine and Ni-decorated B 12 P 12 nano-clusters as superior media for acetylene and ethylene adsorption: DFT calculations

Ali Shokuhi Rad, Sadegh Mehdi Aghaei, Vahid Poralijan et al. · Computational and Theoretical Chemistry · 2017 · 74 citations

Natural Sciences, Chemistry, Materials Science +15

Beryllium oxide (BeO) nanotube provides excellent surface towards adenine adsorption: A dispersion-corrected DFT study in gas and water phases

Mitra Sherafati, Ali Shokuhi Rad, Mehdi Ardjmand et al. · Current Applied Physics · 2018 · 69 citations

Natural Sciences, Chemistry, Materials Science +16

Tautomerism, solvatochromism, preferential solvation, and density functional study of some heteroarylazo dyes

A. Ghanadzadeh Gilani, V. Taghvaei, Enayatollah Moradi Rufchahi et al. · Journal of Molecular Liquids · 2018 · 63 citations

Natural Sciences, Chemistry, Analytical Chemistry +14

An Investigation of Hydrogen-Bonding Effects on the Nitrogen and Hydrogen Electric Field Gradient and Chemical Shielding Tensors in the 9-Methyladenine Real Crystalline Structure:  A Density Functional Theory Study

Mahmoud Mirzaei, Nasser L. Hadipour · The Journal of Physical Chemistry A · 2006 · 61 citations

Natural Sciences, Chemistry, Computational Chemistry +16

Surface interaction of H ₂ O and H ₂ S onto Ca ₁₂ O ₁₂ nanocluster: Quantum‐chemical analyses

Ali Shokuhi Rad, Sadegh Mehdi Aghaei, Hossein Pazoki et al. · Surface and Interface Analysis · 2018 · 54 citations

Natural Sciences, Chemistry, Physics +17