Ahmad Reza Oliaey

Theoretical investigations on the HOMO–LUMO gap and global reactivity descriptor studies, natural bond orbital, and nucleus-independent chemical shifts analyses of 3-phenylbenzo[ <i>d</i> ]thiazole-2(3 <i>H</i> )-imine and its <i>para</i> -substituted derivatives: Solvent and substituent effects

Marzieh Miar, Abolfazl Shiroudi, Khalil Pourshamsian et al. · Journal of Chemical Research · 2020 · 552 citations · Full text

Natural Sciences, Chemistry, Medicinal Chemistry +17

Theoretical investigations on the HOMO–LUMO gap and global reactivity descriptor studies, natural bond orbital, and nucleus-independent chemical shifts analyses of 3-phenylbenzo[<i>d</i>]thiazole-2(3<i>H</i>)-imine and its <i>para</i>-substituted derivatives: Solvent and substituent effects

Marzieh Miar, Abolfazl Shiroudi, Khalil Pourshamsian et al. · Sage Journals Data · 2020 · 37 citations · Full text

Natural Sciences, Chemistry, Medicinal Chemistry +16

Synthesis of New N-Benzoyl-N'-Triazine Thiourea Derivatives and Their Antibacterial Activity

Mahrokh Marzi, Khalil Pourshamsian, Farhad Hatamjafari et al. · Russian Journal of Bioorganic Chemistry · 2019 · 19 citations

Pharmacy, Chemistry, Medicinal Chemistry +7

Theoretical study on the mechanisms and kinetics of the β-elimination of 2,2-dihaloethyltrihalosilanes (X = F, Cl, Br) compounds: a DFT study along with a natural bond orbital analysis

Ahmad Reza Oliaey, Abolfazl Shiroudi, Ehsan Zahedi et al. · Reaction Kinetics Mechanisms and Catalysis · 2017 · 18 citations

Natural Sciences, Chemistry, Physics +15

DFT study of [Fe@B36N36]n+ (n=2, 3) endohedral nanocages: Chemical reactivity, NBO analysis and thermochemistry

Ahmad Reza Oliaey, Asadollah Boshra · Physica E Low-dimensional Systems and Nanostructures · 2013 · 13 citations

Natural Sciences, Chemistry, Physics +13