Nayra A. M. Moussa

Scopus Publications

Deep Learning-Enhanced Nanozyme-Based Biosensors for Next-Generation Medical Diagnostics
Seungah Lee, Nayra A. M. Moussa, Seong Ho Kang
Biosensors, 2025
The integration of deep learning (DL) and nanozyme-based biosensing has emerged as a transformative strategy for next-generation medical diagnostics. This review explores how DL architectures enhance nanozyme design, functional optimization, and predictive modeling by elucidating catalytic mechanisms such as dual-atom active sites and substrate-surface interactions. Key applications include disease biomarker detection, medical imaging enhancement, and point-of-care diagnostics aligned with the ASSURED criteria. In clinical contexts, advances such as wearable biosensors and smart diagnostic platforms leverage DL for real-time signal processing, pattern recognition, and adaptive decision-making. Despite significant progress, challenges remain—particularly the need for standardized biomedical datasets, improved model robustness across diverse populations, and the clinical translation of artificial intelligence (AI)-enhanced nanozyme systems. Future directions include integration with the Internet of Medical Things, personalized medicine frameworks, and sustainable sensor development. The convergence of nanozymes and DL offers unprecedented opportunities to advance intelligent biosensing and reshape precision diagnostics in healthcare.
Plasmonic Nanostructures for Exosome Biosensing: Enabling High-Sensitivity Diagnostics
Seungah Lee, Nayra A. M. Moussa, Seong Ho Kang
Nanomaterials, 2025
Exosomes are nanoscale extracellular vesicles (EVs) that carry biomolecular signatures reflective of their parent cells, making them powerful tools for non-invasive diagnostics and therapeutic monitoring. Despite their potential, clinical application is hindered by challenges such as low abundance, heterogeneity, and the complexity of biological samples. To address these limitations, plasmonic biosensing technologies—particularly propagating surface plasmon resonance (PSPR), localized surface plasmon resonance (LSPR), and surface-enhanced Raman scattering (SERS)—have been developed to enable label-free, highly sensitive, and multiplexed detection at the single-vesicle level. This review outlines recent advancements in nanoplasmonic platforms for exosome detection and profiling, emphasizing innovations in nanostructure engineering, microfluidic integration, and signal enhancement. Representative applications in oncology, neurology, and immunology are discussed, along with the increasingly critical role of artificial intelligence (AI) in spectral interpretation and diagnostic classification. Key technical and translational challenges—such as assay standardization, substrate reproducibility, and clinical validation—are also addressed. Overall, this review highlights the synergy between exosome biology and plasmonic nanotechnology, offering a path toward real-time, precision diagnostics via sub-femtomolar detection of exosomal miRNAs through next-generation biosensing strategies.
On the sensitivity of pristine and alkaline earth metal-decorated porphyrin-like porous C24N24 fullerenes toward dichlorosilane toxic gas: A DFT study
Mahmoud A.A. Ibrahim, Nayra A.M. Moussa, Al-shimaa S.M. Rady, Gamal A.H. Mekhemer, Mohamed A. El-Tayeb, Shahzeb Khan, Mahmoud E.S. Soliman
Chemical Physics, 2025
π-Hole interactions of group III-VIII elements-bearing dimers and trimers: a comprehensive ab initio study
Mahmoud A. A. Ibrahim, Karolen B. N. Gendy, Rehab R. A. Saeed, Mohammed N. I. Shehata, Nayra A. M. Moussa, Mohamed A. El-Tayeb, Shahzeb Khan, Mahmoud E. S. Soliman, Tamer Shoeib
Chemical Papers, 2025
Pristine and Alkaline Earth Metal-Decorated C24N24 Fullerenes as Potential Sensors for Halomethanes: A Comparative DFT Investigation
Mahmoud A. A. Ibrahim, Nayra A. M. Moussa, Al‐shimaa S. M. Rady, Gamal A. H. Mekhemer, Mohamed A. El‐Tayeb, Shahzeb Khan, Mahmoud E. S. Soliman
Chemistryselect, 2025
In this paper, attempts were made to investigate the adsorption potential of pristine and alkaline earth metal (AEM)‐decorated C24N24 fullerenes toward the halomethanes (XCH3, where X═F, Cl, and Br). By means of DFT calculations, the XCH3⋯C24N24 and ⋯AEM@C24N24 complexes (AEM═Be and Mg) were adequately examined. Upon energetic features, the FCH3⋯Mg@C24N24 complex exhibited the most negative adsorption and interaction energies with values of −21.01 and −22.61 kcal/mol, respectively. From thermodynamic analysis, spontaneous and exothermic natures of XCH3⋯Mg@C24N24 interactions were affirmed, unveiling favorable role of Mg decoration in enhancing the adsorption process. From SAPT analysis, the electrostatic forces dominated the interactions within the XCH3⋯C24N24 and ⋯Be/Mg@C24N24 complexes. Upon FMOs analysis, notable alterations in the distribution of molecular orbitals of studied fullerenes were noticed, indicating the effect of XCH3 adsorption on the electronic features of the studied fullerenes. Further, the Egap values were decreased after the adsorption process which enhanced electrical conductivity of studied fullerens. From DOS plots, the capacity of the C24N24 and Be/Mg@C24N24 to adsorb the XCH3 molecules was affirmed. Solvation energies demonstrated the favorability of the studied adsorption process in the water phase. The present findings established C24N24 and AEM@C24N24 fullerenes as potential effective candidates for detecting halomethanes.
MoS2–Plasmonic Hybrid Platforms: Next-Generation Tools for Biological Applications
Nayra A. M. Moussa, Seungah Lee, Seong Ho Kang
Nanomaterials, 2025
The combination of molybdenum disulfide (MoS2) with plasmonic nanomaterials has opened up new possibilities in biological applications by combining MoS2’s biocompatibility and high surface area with the optical sensitivity of plasmonic metals. These MoS2–plasmonic hybrid systems hold great promise in areas such as biosensing, bioimaging, and phototherapy, where their complementary properties facilitate improved detection, real-time visualization, and targeted therapeutic interventions. MoS2’s adjustable optical features, combined with the plasmon resonance of noble metals such as gold and silver, enhance signal amplification, enabling detailed imaging and selective photothermal or photodynamic therapies while minimizing effects on healthy tissue. This review explores various synthesis strategies for MoS2–plasmonic hybrids, including seed-mediated growth, in situ deposition, and heterojunction formation, which enable tailored configurations optimized for specific biological applications. The primary focus areas include highly sensitive biosensors for detecting cancer and infectious disease biomarkers, high-resolution imaging of cellular dynamics, and the development of phototherapy methods that allow for accurate tumor ablation through light-induced thermal and reactive oxygen species generation. Despite the promising advancements of MoS2–plasmonic hybrids, translating these platforms into clinical practice requires overcoming considerable challenges, such as synthesis reproducibility, toxicity, stability in physiological conditions, targeted delivery, and scalable manufacturing. Addressing these challenges is essential for realizing their potential as next-generation tools in diagnostics and targeted therapies.
Sensitivity of pure and Ni-decorated boron nitride B12N12 nanocages toward CH4, H2S, and N2 biogases: A DFT study
Tamer H.A. Hasanin, Manar H.A. Hamad, Nayra A.M. Moussa, Asmaa M.M. Mahmoud, Mohamed Y. El-Sayed, Al-shimaa S.M. Rady, Mahmoud A.A. Ibrahim
Polyhedron, 2025
Adsorption behavior of temozolomide, carmustine, procarbazine, and lomustine anticancer drugs on zinc oxide nanocage: A DFT study
H.R. Abd El-Mageed, Mahmoud K. Abdel-Latif, Nayra A.M. Moussa, Abdallah I.M. Rabee, Mohamed A. El-Tayeb, Mahmoud A.A. Ibrahim, Abdallah J. Abu Namous, H.M. Abd El-Salam
Polyhedron, 2024
On the Versatility of the sp-, sp2-, and sp3-Hybridized Chalcogen-Bearing Molecules To Engage in Type I Chalcogen···Chalcogen Interactions: A Quantum Mechanical Investigation of Like···Like and Unlike Complexes
Mahmoud A. A. Ibrahim, Rehab R. A. Saeed, Mohammed N. I. Shehata, Nayra A. M. Moussa, Mahmoud E. S. Soliman, Shahzeb Khan, Mohamed A. El-Tayeb, Tamer Shoeib
ACS Omega, 2024
The predilection of sp-, sp2-, and sp3-hybridized chalcogen-bearing molecules to engage in type I chalcogen···chalcogen interactions was comparatively unveiled in like···like/unlike CY···YC, YCY···YCY, and F2Y···YF2 (where Y = O, S, and Se) complexes, respectively. Upon the optimized monomers, a potential energy surface (PES) scan was conducted to pinpoint the most favorable complexes. The energetic findings unveiled the ability of the investigated systems to engage in the interactions under study with binding energy values ranging from −0.36 to −2.33 kcal/mol. Notably, binding energies were disclosed to align in the posterior sequence; sp2- (i.e., YCY···YCY) > sp- (i.e., CY···YC) > sp3- (i.e., F2Y···YF2) hybridized complexes, except the like···like oxygen-bearing complexes. Instead, the highest negative binding energy values were detected for the OCO···OCO followed by those of the F2O···OF2 and CO···OC complexes. Furthermore, the like···like selenium-bearing complexes demonstrated the most considerable binding energies compared to the other investigated complexes. Remarkably, the quantum theory of atoms in molecules and noncovalent interaction index analyses revealed the highly directional and closed-shell nature of the investigated chalcogen···chalcogen interactions. Symmetry adapted-perturbation theory findings outlined the dispersion forces as the commanding forces for all the studied complexes. These observations will provide convincing justifications for the nature of chalcogens within type I chalcogen···chalcogen interactions, leading to increased progress in various domains regarding drug design and materials science.
Unconventional Radical and Radical-Hole Site-Based Interactions in Halogen-Bearing Dimers and Trimers: A Comparative Study
Mahmoud A. A. Ibrahim, Heba S. M. Abd Elhafez, Mohammed N. I. Shehata, Nayra A. M. Moussa, Shaban R. M. Sayed, Mahmoud E. S. Soliman, Muhammad Naeem Ahmed, Mohamed Khaled Abd El-Rahman, Tamer Shoeib
ACS Omega, 2024
Radical (R•) and R•-hole site-based interactions are comparatively studied, for the first time, using ab initio methods. In this regard, R•-bearing molecules •XO3 (where X = Cl, Br, and I) were subjected to direct interaction with NH3 within dimeric and trimeric forms in the form of NH3···•XO3/•XO3···NH3 and NH3···•XO3···NH3 complexes, respectively. As confirmed by electrostatic potential analysis, the studied R•-bearing molecules •XO3 had the outstanding potentiality to interact as Lewis acid centers via two positive sites dubbed as R• and R•-hole sites. Such an observation proposed the potentiality of the considered •XO3 molecules to engage in unconventional R• and well-established R•-hole site-based interactions with Lewis bases. This was confirmed by negative interaction (Eint) energies, ranging from −4.93 to −19.89 kcal/mol, with higher favorability for R• site-based interactions over the R•-hole site-based ones. MP2 energetic features furnished higher preferability for the R• site-based interactions than the R•-hole site-based ones in the case of chlorine- and bromine-bearing complexes, and the reverse was true for the iodine-bearing complexes. Moreover, elevated Eint values were recorded for the NH3···•XO3···NH3 trimers over the NH3···•XO3 and •XO3···NH3 dimers, outlining the higher preference of the •XO3 molecules to engage in R• and R•-hole site-based interactions in the trimeric form over the dimeric one. These results might be considered a requisite linchpin for numerous forthcoming supramolecular chemistry and crystal engineering studies.
σ-Hole, lone-pair-hole, and π-hole site-based interactions in aerogen-comprising complexes: a comparative study
Mahmoud A. A. Ibrahim, Hassan A. A. Abuelliel, Nayra A. M. Moussa, Al-shimaa S. M. Rady, Shaban R. M. Sayed, Mohamed A. El-Tayeb, Muhammad Naeem Ahmed, Mohamed Khaled Abd El-Rahman, Tamer Shoeib
Rsc Advances, 2024
Aluminium phosphide (Al12P12) nanocage as a potential sensor for volatile organic compounds: A DFT study
Mahmoud A. A. Ibrahim, Manar H. A. Hamad, Nayra A. M. Moussa, Omar H. Abd-Elkader, Shaban R. M. Sayed, Muhammad Naeem Ahmed, Ahmed M. Awad, Tamer Shoeib
Rsc Advances, 2024
σ-Hole Site-Based Interactions within Hypervalent Pnicogen, Halogen, and Aerogen-Bearing Molecules with Lewis Bases: A Comparative Study
Mahmoud A.A. Ibrahim, Asmaa M.M. Mahmoud, Mohammed N.I. Shehata, Rehab R.A. Saeed, Nayra A.M. Moussa, Shaban R.M. Sayed, Mohamed Khaled Abd El-Rahman, Tamer Shoeib
ACS Omega, 2024
Hole interactions of aerogen oxides with Lewis bases: An insight into σ-hole and lone-pair-hole interactions
Mahmoud A. A. Ibrahim, Mohammed N. I. Shehata, Hassan A. A. Abuelliel, Nayra A. M. Moussa, Shaban R. M. Sayed, Muhammad Naeem Ahmed, Mohamed K. Abd El-Rahman, Eslam Dabbish, Tamer Shoeib
Royal Society Open Science, 2023
Density functional theory study of the corrosion inhibition performance of 6-mercaptopurine and 6-thioguanine expired drugs toward the aluminium (111) surface
Mahmoud A. A. Ibrahim, Nayra A. M. Moussa, Amna H. M. Mahmoud, Shaban R. M. Sayed, Peter A. Sidhom, Mohamed K. Abd El-Rahman, Tamer Shoeib, Lamiaa A. Mohamed
Rsc Advances, 2023
Sigma-Hole and Lone-Pair-Hole Site-Based Interactions of Seesaw Tetravalent Chalcogen-Bearing Molecules with Lewis Bases
Mahmoud A. A. Ibrahim, Rehab R. A. Saeed, Mohammed N. I. Shehata, Nayra A. M. Moussa, Ahmed M. Tawfeek, Muhammad Naeem Ahmed, Mohamed K. Abd El-Rahman, Tamer Shoeib
ACS Omega, 2023
On the efficiency of barbituric acid and its thio derivatives as aluminium corrosion inhibitors: A computational study
Mahmoud A.A. Ibrahim, Nayra A.M. Moussa, Amna H.M. Mahmoud, Ahmed M. Shawky, Lamiaa A. Mohamed
Journal of Molecular Liquids, 2023
Elucidating the adsorption of 2-Mercaptopyridine drug on the aluminum phosphide (Al12P12) nanocage: A DFT study
Al-shimaa S.M. Rady, Nayra A.M. Moussa, Lamiaa A. Mohamed, Peter A. Sidhom, Shaban R.M. Sayed, Mohamed K. Abd El-Rahman, Eslam Dabbish, Tamer Shoeib, Mahmoud A.A. Ibrahim
Heliyon, 2023
Preferability of Molnupiravir, an Anti-COVID-19 Drug, toward Purine Nucleosides: A Quantum Mechanical Study
Mahmoud A. A. Ibrahim, Mohammed N. I. Shehata, Nayra A. M. Moussa, Randa R. A. Hemia, Heba S. M. Abd Elhafez, Mohamed K. Abd El-Rahman, Shaban R. M. Sayed, Peter A. Sidhom, Eslam Dabbish, Tamer Shoeib
ACS Omega, 2023
Adsorption Features of Tetrahalomethanes (CX4; X = F, Cl, and Br) on β12 Borophene and Pristine Graphene Nanosheets: A Comparative DFT Study
Mahmoud A. A. Ibrahim, Amna H. M. Mahmoud, Nayra A. M. Moussa, Gamal A. H. Mekhemer, Shaban R. M. Sayed, Muhammad Naeem Ahmed, Mohamed K. Abd El-Rahman, Eslam Dabbish, Tamer Shoeib
Molecules, 2023
Adsorption of Favipiravir on pristine graphene nanosheets as a drug delivery system: a DFT study
Mahmoud A. A. Ibrahim, Manar H. A. Hamad, Amna H. M. Mahmoud, Gamal A. H. Mekhemer, Peter A. Sidhom, Shaban R. M. Sayed, Nayra A. M. Moussa, Abdallah I. M. Rabee, Eslam Dabbish, Tamer Shoeib
Rsc Advances, 2023
Investigation of aluminum nitride nanocarrier for drug delivery process of Favipiravir: A DFT study
Mahmoud A.A. Ibrahim, Al-shimaa S.M. Rady, Nayra A.M. Moussa, Muhammad Naeem Ahmed, Peter A. Sidhom, Ahmed M. Shawky, Alaa M. Alqahtani, Lamiaa A. Mohamed
Journal of Molecular Liquids, 2023
Adsorption of Molnupiravir anti-COVID-19 drug over B12N12 and Al12N12 nanocarriers: a DFT study
Mahmoud A. A. Ibrahim, Al-shimaa S. M. Rady, Lamiaa A. Mohamed, Ahmed M. Shawky, Tamer H. A. Hasanin, Peter A. Sidhom, Nayra A. M. Moussa
Journal of Biomolecular Structure and Dynamics, 2023
Effects of Lewis Basicity and Acidity on σ-Hole Interactions in Carbon-Bearing Complexes: A Comparative Ab Initio Study
Mahmoud A. A. Ibrahim, Mohammed N. I. Shehata, Al-shimaa S. M. Rady, Hassan A. A. Abuelliel, Heba S. M. Abd Elhafez, Ahmed M. Shawky, Hesham Farouk Oraby, Tamer H. A. Hasanin, Mahmoud E. S. Soliman, Nayra A. M. Moussa
International Journal of Molecular Sciences, 2022
Unexplored σ-hole and π-hole interactions in (X2CY)2 complexes (X = F, Cl; Y = O, S)
Mahmoud A.A. Ibrahim, Rehab R.A. Saeed, Mohammed N.I. Shehata, Esraa E.B. Mohamed, Mahmoud E.S. Soliman, Jabir H. Al-Fahemi, H.R. Abd El-Mageed, Muhammad Naeem Ahmed, Ahmed M. Shawky, Nayra A.M. Moussa
Journal of Molecular Structure, 2022
Adsorption Behavior of Toxic Carbon Dichalcogenides (CX2; X = O, S, or Se) on β12 Borophene and Pristine Graphene Sheets: A DFT Study
Mahmoud A. A. Ibrahim, Amna H. M. Mahmoud, Gamal A. H. Mekhemer, Ahmed M. Shawky, Mahmoud E. S. Soliman, Nayra A. M. Moussa
Nanomaterials, 2022
Adsorption of Chlormethine Anti-Cancer Drug on Pure and Aluminum-Doped Boron Nitride Nanocarriers: A Comparative DFT Study
Mahmoud A. A. Ibrahim, Al-shimaa S. M. Rady, Asmaa M. A. Mandarawe, Lamiaa A. Mohamed, Ahmed M. Shawky, Tamer H. A. Hasanin, Peter A. Sidhom, Mahmoud E. S. Soliman, Nayra A. M. Moussa
Pharmaceuticals, 2022
External Electric Field Effect on the Strength of σ-Hole Interactions: A Theoretical Perspective in Like· · · Like Carbon-Containing Complexes
Mahmoud A. A. Ibrahim, Nayra A. M. Moussa, Afnan A. K. Kamel, Mohammed N. I. Shehata, Muhammad Naeem Ahmed, Fouad Taha, Mohammed A. S. Abourehab, Ahmed M. Shawky, Eslam B. Elkaeed, Mahmoud E. S. Soliman
Molecules, 2022
σ-Hole and LP-Hole Interactions of PnicogenPnicogen Homodimers under the External Electric Field Effect: A Quantum Mechanical Study
Mahmoud A. A. Ibrahim, Nayra A. M. Moussa, Sherif M. A. Saad, Muhammad Naeem Ahmed, Ahmed M. Shawky, Mahmoud E. S. Soliman, Gamal A. H. Mekhemer, Al-shimaa S. M. Rady
ACS Omega, 2022
R•-hole interactions of group IV-VII radical-containing molecules: A comparative study
Mahmoud A.A. Ibrahim, Yasmeen A.M. Mohamed, Heba S.M. Abd Elhafez, Mohammed N.I. Shehata, Mahmoud E.S. Soliman, Muhammad Naeem Ahmed, H.R. Abd El-Mageed, Nayra A.M. Moussa
Journal of Molecular Graphics and Modelling, 2022
Type I–IV Halogen· · · Halogen Interactions: A Comparative Theoretical Study in Halobenzene· · · Halobenzene Homodimers
Mahmoud A. A. Ibrahim, Rehab R. A. Saeed, Mohammed N. I. Shehata, Muhammad Naeem Ahmed, Ahmed M. Shawky, Manal M. Khowdiary, Eslam B. Elkaeed, Mahmoud E. S. Soliman, Nayra A. M. Moussa
International Journal of Molecular Sciences, 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
Mahmoud A. A. Ibrahim, Amna H. M. Mahmoud, Kamal A. Soliman, Gamal A. H. Mekhemer, Muhammad Naeem Ahmed, Ahmed M. Shawky, Mohammed A. S. Abourehab, Eslam B. Elkaeed, Mahmoud E. S. Soliman, Nayra A. M. Moussa
Nanomaterials, 2022
Unusual chalcogen⋯chalcogen interactions in like⋯like and unlike YCY⋯YCY complexes (Y = O, S, and Se)
Mahmoud A. A. Ibrahim, Mohammed N. I. Shehata, Mahmoud E. S. Soliman, Mahmoud F. Moustafa, H. R. Abd El-Mageed, Nayra A. M. Moussa
Physical Chemistry Chemical Physics, 2022
π-hole interactions of group III–VI elements with π-systems and Lewis bases: a comparative study
Mahmoud A. A. Ibrahim, Al-shimaa S. M. Rady, Mahmoud E. S. Soliman, Mahmoud F. Moustafa, H. R. Abd El-Mageed, Nayra A. M. Moussa
Structural Chemistry, 2022
σ-Hole Interactions of Tetrahedral Group IV–VIII Lewis Acid Centers with Lewis Bases: A Comparative Study
Mahmoud A. A. Ibrahim, Yasmeen A. M. Mohamed, Hassan A. A. Abuelliel, Al‐shimaa S. M. Rady, Mahmoud E. S. Soliman, Muhammad Naeem Ahmed, Lamiaa A. Mohamed, Nayra A. M. Moussa
Chemistryselect, 2021
Effect of External Electric Field on Tetrel Bonding Interactions in (FTF3⋯FH) Complexes (T = C, Si, Ge, and Sn)
Mahmoud A. A. Ibrahim, Afnan A. K. Kamel, Mahmoud E. S. Soliman, Mahmoud F. Moustafa, H. R. Abd El-Mageed, Fouad Taha, Lamiaa A. Mohamed, Nayra A. M. Moussa
ACS Omega, 2021
On the Potentiality of X-T-X3Compounds (T = C, Si, and Ge, and X = F, Cl, and Br) as Tetrel- And Halogen-Bond Donors
Mahmoud A. A. Ibrahim, Nayra A. M. Moussa, Mahmoud E. S. Soliman, Mahmoud F. Moustafa, Jabir H. Al-Fahemi, H. R. Abd El-Mageed
ACS Omega, 2021
Cospatial σ-Hole and Lone Pair Interactions of Square-Pyramidal Pentavalent Halogen Compounds with π-Systems: A Quantum Mechanical Study
Mahmoud A. A. Ibrahim, Ossama A. M. Ahmed, Sabry El-Taher, Jabir H. Al-Fahemi, Nayra A. M. Moussa, Hussein Moustafa
ACS Omega, 2021
External electric field effects on the σ-hole and lone-pair hole interactions of group V elements: a comparative investigation
Mahmoud A. A. Ibrahim, Sherif M. A. Saad, Jabir H. Al-Fahemi, Gamal A. H. Mekhemer, Saleh A. Ahmed, Ahmed M. Shawky, Nayra A. M. Moussa
Rsc Advances, 2021
±π-Hole Interactions: A Comparative Investigation Based on Boron-Containing Molecules
Mahmoud A. A. Ibrahim, Al‐shimaa S. M. Rady, Jabir H. Al‐Fahemi, Ebtisam M. Z. Telb, Saleh A. Ahmed, Ahmed M. Shawky, Nayra A. M. Moussa
Chemistryselect, 2020
Comparative investigation of ±σ–hole interactions of carbon-containing molecules with Lewis bases, acids and di-halogens
Mahmoud A. A. Ibrahim, Amna H. M. Mahmoud, Nayra A. M. Moussa
Chemical Papers, 2020
Unconventional Type III Halogen···Halogen Interactions: A Quantum Mechanical Elucidation of σ-Hole···σ-Hole and Di-σ-Hole Interactions
Mahmoud A. A. Ibrahim, Nayra A. M. Moussa
ACS Omega, 2020
Comparative investigation of interactions of hydrogen, halogen and tetrel bond donors with electron-rich and electron-deficient π-systems
Mahmoud A. A. Ibrahim, Ossama A. M. Ahmed, Nayra A. M. Moussa, Sabry El-Taher, Hussien Moustafa
Rsc Advances, 2019
Quantum-mechanical investigation of tetrel bond characteristics based on the point-of-charge (PoC) approach
Mahmoud A. A. Ibrahim, Nayra A. M. Moussa, Mohamed E. A. Safy
Journal of Molecular Modeling, 2018