Turkish Computational and Theoretical Chemistry Volume:5 Issue:2

The theoretical study of anticancer rhodium complexes and methyl groups effect on ligands in chemical reactivity, global descriptors, ADMET by DFT study

Mohammad Jahidul ISLAM, Ajoy KUMER, Md Wahab KHAN

Publication date : 2021-12-15

DFT/TDDFT studies of the structural, electronic, NBO and non-linear optical proper-ties of triphenylamine functionalized tetrathiafulvalene

Mohammed BOUACHRINE, Ahmed AZAID, Tayeb ABRAM, Rchid KACİMİ, Marzouk RAFTANI, Abdelouahid SBAİ, Tahar LAKHLIFI

Publication date : 2021-12-15

Structural Analysis of Some Pyrrolopyrimidine Derivatives and Examining their Binding Affinity against Cyclooxygenase-2 Enzyme

Kun HARİSMAH, Mahmoud MIRZAEI, Kimia GHAFARI

Publication date : 2021-12-15

Methyl-mercaptane adsorption and sensing on Fe-/Co-graphene structures: A DFT study

Numan YUKSEL, Ahmet KOSE, Mehmet Ferdi FELLAH

Publication date : 2021-12-15

Study of dipolar 1.3 cycloaddition reaction by DFT method, as well as study of antibacterial activity of two isomers 1.4 and 1.5 on two therapeutic targets E. coli and Helicobacter pylori, by molecular docking

Mohammed Aziz AJANA, Abdessadak OUMAYMA, Halima HAJJI, Yassıne KOUBI, Tahar LAKHLIFI, Mohammed BOUACHRINE

Publication date : 2021-12-15