Unconventional Type III Halogen···Halogen Interactions: A Quantum Mechanical Elucidation of σ-Hole···σ-Hole and Di-σ-Hole Interactions

por Ibrahim, Mahmoud A. A., Moussa, Nayra A. M.
Publicado 2020

Comparative investigation of interactions of hydrogen, halogen and tetrel bond donors with electron-rich and electron-deficient π-systems

por Ibrahim, Mahmoud A. A., Ahmed, Ossama A. M., Moussa, Nayra A. M., El-Taher, Sabry, Moustafa, Hussien
Publicado 2019

Cospatial σ-Hole and Lone Pair Interactions of Square-Pyramidal Pentavalent Halogen Compounds with π-Systems: A Quantum Mechanical Study

por Ibrahim, Mahmoud A. A., Ahmed, Ossama A. M., El-Taher, Sabry, Al-Fahemi, Jabir H., Moussa, Nayra A. M., Moustafa, Hussein
Publicado 2021

Adsorption Behavior of Toxic Carbon Dichalcogenides (CX(2); X = O, S, or Se) on β(12) Borophene and Pristine Graphene Sheets: A DFT Study

por Ibrahim, Mahmoud A. A., Mahmoud, Amna H. M., Mekhemer, Gamal A. H., Shawky, Ahmed M., Soliman, Mahmoud E. S., Moussa, Nayra A. M.
Publicado 2022

On the Potentiality of X-T-X(3) Compounds (T = C, Si, and Ge, and X = F, Cl, and Br) as Tetrel- and Halogen-Bond Donors

por Ibrahim, Mahmoud A. A., Moussa, Nayra A. M., Soliman, Mahmoud E. S., Moustafa, Mahmoud F., Al-Fahemi, Jabir H., El-Mageed, H. R. Abd
Publicado 2021

External electric field effects on the σ-hole and lone-pair hole interactions of group V elements: a comparative investigation

por Ibrahim, Mahmoud A. A., Saad, Sherif M. A., Al-Fahemi, Jabir H., Mekhemer, Gamal A. H., Ahmed, Saleh A., Shawky, Ahmed M., Moussa, Nayra A. M.
Publicado 2021

Effect of External Electric Field on Tetrel Bonding Interactions in (FTF(3)···FH) Complexes (T = C, Si, Ge, and Sn)

por Ibrahim, Mahmoud A. A., Kamel, Afnan A. K., Soliman, Mahmoud E. S., Moustafa, Mahmoud F., El-Mageed, H. R. Abd, Taha, Fouad, Mohamed, Lamiaa A., Moussa, Nayra A. M.
Publicado 2021

Sigma-Hole and Lone-Pair-Hole Site-Based Interactions of Seesaw Tetravalent Chalcogen-Bearing Molecules with Lewis Bases

por Ibrahim, Mahmoud A. A., Saeed, Rehab R. A., Shehata, Mohammed N. I., Moussa, Nayra A. M., Tawfeek, Ahmed M., Ahmed, Muhammad Naeem, Abd El-Rahman, Mohamed K., Shoeib, Tamer
Publicado 2023

Density functional theory study of the corrosion inhibition performance of 6-mercaptopurine and 6-thioguanine expired drugs toward the aluminium (111) surface

por Ibrahim, Mahmoud A. A., Moussa, Nayra A. M., Mahmoud, Amna H. M., Sayed, Shaban R. M., Sidhom, Peter A., Abd El-Rahman, Mohamed K., Shoeib, Tamer, Mohamed, Lamiaa A.
Publicado 2023

σ-Hole and LP-Hole Interactions of Pnicogen···Pnicogen Homodimers under the External Electric Field Effect: A Quantum Mechanical Study

por Ibrahim, Mahmoud A. A., Moussa, Nayra A. M., Saad, Sherif M. A., Ahmed, Muhammad Naeem, Shawky, Ahmed M., Soliman, Mahmoud E. S., Mekhemer, Gamal A. H., Rady, Al-shimaa S. M.
Publicado 2022

Type I–IV Halogen⋯Halogen Interactions: A Comparative Theoretical Study in Halobenzene⋯Halobenzene Homodimers

por Ibrahim, Mahmoud A. A., Saeed, Rehab R. A., Shehata, Mohammed N. I., Ahmed, Muhammad Naeem, Shawky, Ahmed M., Khowdiary, Manal M., Elkaeed, Eslam B., Soliman, Mahmoud E. S., Moussa, Nayra A. M.
Publicado 2022

Adsorption Features of Tetrahalomethanes (CX(4); X = F, Cl, and Br) on β(12) Borophene and Pristine Graphene Nanosheets: A Comparative DFT Study

por Ibrahim, Mahmoud A. A., Mahmoud, Amna H. M., Moussa, Nayra A. M., Mekhemer, Gamal A. H., Sayed, Shaban R. M., Ahmed, Muhammad Naeem, Abd El-Rahman, Mohamed K., Dabbish, Eslam, Shoeib, Tamer
Publicado 2023

Elucidating the adsorption of 2-Mercaptopyridine drug on the aluminum phosphide (Al(12)P(12)) nanocage: A DFT study

por Rady, Al-shimaa S.M., Moussa, Nayra A.M., Mohamed, Lamiaa A., Sidhom, Peter A., Sayed, Shaban R.M., Abd El-Rahman, Mohamed K., Dabbish, Eslam, Shoeib, Tamer, Ibrahim, Mahmoud A.A.
Publicado 2023

Adsorption of Chlormethine Anti-Cancer Drug on Pure and Aluminum-Doped Boron Nitride Nanocarriers: A Comparative DFT Study

por Ibrahim, Mahmoud A. A., Rady, Al-shimaa S. M., Mandarawe, Asmaa M. A., Mohamed, Lamiaa A., Shawky, Ahmed M., Hasanin, Tamer H. A., Sidhom, Peter A., Soliman, Mahmoud E. S., Moussa, Nayra A. M.
Publicado 2022

External Electric Field Effect on the Strength of σ-Hole Interactions: A Theoretical Perspective in Like⋯Like Carbon-Containing Complexes

por Ibrahim, Mahmoud A. A., Moussa, Nayra A. M., Kamel, Afnan A. K., Shehata, Mohammed N. I., Ahmed, Muhammad Naeem, Taha, Fouad, Abourehab, Mohammed A. S., Shawky, Ahmed M., Elkaeed, Eslam B., Soliman, Mahmoud E. S.
Publicado 2022

Borophene and Pristine Graphene 2D Sheets as Potential Surfaces for the Adsorption of Electron-Rich and Electron-Deficient π-Systems: A Comparative DFT Study

por Ibrahim, Mahmoud A. A., Mahmoud, Amna H. M., Soliman, Kamal A., Mekhemer, Gamal A. H., Ahmed, Muhammad Naeem, Shawky, Ahmed M., Abourehab, Mohammed A. S., Elkaeed, Eslam B., Soliman, Mahmoud E. S., Moussa, Nayra A. M.
Publicado 2022

Adsorption of Favipiravir on pristine graphene nanosheets as a drug delivery system: a DFT study

por Ibrahim, Mahmoud A. A., Hamad, Manar H. A., Mahmoud, Amna H. M., Mekhemer, Gamal A. H., Sidhom, Peter A., Sayed, Shaban R. M., Moussa, Nayra A. M., Rabee, Abdallah I. M., Dabbish, Eslam, Shoeib, Tamer
Publicado 2023

Preferability of Molnupiravir, an Anti-COVID-19 Drug, toward Purine Nucleosides: A Quantum Mechanical Study

por Ibrahim, Mahmoud A. A., Shehata, Mohammed N. I., Moussa, Nayra A. M., Hemia, Randa R. A., Abd Elhafez, Heba S. M., Abd El-Rahman, Mohamed K., Sayed, Shaban R. M., Sidhom, Peter A., Dabbish, Eslam, Shoeib, Tamer
Publicado 2023

Effects of Lewis Basicity and Acidity on σ-Hole Interactions in Carbon-Bearing Complexes: A Comparative Ab Initio Study

por Ibrahim, Mahmoud A. A., Shehata, Mohammed N. I., Rady, Al-shimaa S. M., Abuelliel, Hassan A. A., Abd Elhafez, Heba S. M., Shawky, Ahmed M., Oraby, Hesham Farouk, Hasanin, Tamer H. A., Soliman, Mahmoud E. S., Moussa, Nayra A. M.
Publicado 2022