Highly efficient eco-friendly corrosion inhibitor for mild steel in 5 M HCl at elevated temperatures: experimental & molecular dynamics study
El-Haddad, Muhsen A. M., Bahgat Radwan, A., Sliem, Mostafa H., Hassan, Walid M. I., Abdullah, Aboubakr M.
Published in Scientific reports (06.03.2019)
Published in Scientific reports (06.03.2019)
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Journal Article
Computational Identification of Druggable Bioactive Compounds from Catharanthus roseus and Avicennia marina against Colorectal Cancer by Targeting Thymidylate Synthase
Islam, Md Rashedul, Awal, Md Abdul, Khames, Ahmed, Abourehab, Mohammad A S, Samad, Abdus, Hassan, Walid M I, Alam, Rahat, Osman, Osman I, Nur, Suza Mohammad, Molla, Mohammad Habibur Rahman, Abdulrahman, Abdulrasheed O, Rajia, Sultana, Ahammad, Foysal, Hasan, Md Nazmul, Qadri, Ishtiaq, Kim, Bonglee
Published in Molecules (Basel, Switzerland) (24.03.2022)
Published in Molecules (Basel, Switzerland) (24.03.2022)
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Journal Article
Band Structure Engineering and Optical Properties of Pristine and Doped Monoclinic Zirconia (m‑ZrO2): Density Functional Theory Theoretical Prospective
Khattab, El-Sayed R, Abd El Rehim, Sayed S, Hassan, Walid M. I, El-Shazly, Tamer S
Published in ACS omega (09.11.2021)
Published in ACS omega (09.11.2021)
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Journal Article
Synthesis, Structural Investigations, Molecular Docking, and Anticancer Activity of Some Novel Schiff Bases and Their Uranyl Complexes
Howsaui, Hanan B., Basaleh, Amal S., Abdellattif, Magda H., Hassan, Walid M. I., Hussien, Mostafa A.
Published in Biomolecules (Basel, Switzerland) (02.08.2021)
Published in Biomolecules (Basel, Switzerland) (02.08.2021)
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Journal Article
Identifying novel therapeutic inhibitors to target FMS-like tyrosine kinase-3 (FLT3) against acute myeloid leukemia: a molecular docking, molecular dynamics, and DFT study
Islam, Md Rashedul, Osman, Osman I., Hassan, Walid M. I.
Published in Journal of biomolecular structure & dynamics (02.01.2024)
Published in Journal of biomolecular structure & dynamics (02.01.2024)
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Journal Article
Theoretical investigation of the structural stability and electronic properties of Cu13-xMx and Cu55-xMx (M = Ni, In, Sn, Sb, x = 1–12) nanoparticles: a DFT approach
Alotaibi, Norah O., Aziz, Saadullah G., Hassan, Walid M. I., Osman, Osman I., Elroby, Shaaban A., Jedidi, Abdesslem
Published in Structural chemistry (01.08.2024)
Published in Structural chemistry (01.08.2024)
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Journal Article
DFT insights into the electronic and optical properties of fluorine-doped monoclinic niobium pentoxide (B-Nb2O5:F)
El-Shazly, Tamer S., Hassan, Walid M. I., Rehim, Sayed S. Abdel, Allam, Nageh K.
Published in Applied physics. A, Materials science & processing (01.09.2016)
Published in Applied physics. A, Materials science & processing (01.09.2016)
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Journal Article
Spectroscopic and density functional theory investigation of novel Schiff base complexes
Hassan, Walid M.I., Zayed, Ehab M., Elkholy, Asmaa K., Moustafa, H., Mohamed, Gehad G.
Published in Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy (15.02.2013)
Published in Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy (15.02.2013)
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Journal Article
Comparative study for effect of Ti, Nb and W incorporation on the electronic and optical properties of pristine hafnia (m-HfO2): DFT theoretical prospective
Khattab, El-Sayed R., Hassan, Walid M. I., El-Shazly, Tamer S., Ibrahim, Magdy A. M., Rehim, Sayed S. Abd El
Published in Journal of computational electronics (01.12.2023)
Published in Journal of computational electronics (01.12.2023)
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Journal Article
Role of doping and sheet size in tailoring optoelectronic properties of germanene: A TDDFT study
Bhandari, Aashka S., Hassan, Walid M. I., Al‐Hashimi, Nessreen, Shibl, Mohamed F., Patil, Sunil R., Verma, Amit
Published in International journal of quantum chemistry (05.10.2018)
Published in International journal of quantum chemistry (05.10.2018)
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Journal Article
Spectroscopic, DFT studies and electronic properties of novel functionalized bis-1,3,4-thiadiazoles
Abo Dena, Ahmed S., Muhammad, Zeinab A., Hassan, Walid M. I.
Published in Chemical papers (01.11.2019)
Published in Chemical papers (01.11.2019)
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Journal Article
Synthesis, spectroscopic, thermal and DFT calculations of 2-(3-amino-2-hydrazono-4-oxothiazolidin-5-yl) acetic acid binuclear metal complexes
Hassan, Walid M.I., Badawy, M.A., Mohamed, Gehad G., Moustafa, H., Elramly, Salwa
Published in Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy (01.07.2013)
Published in Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy (01.07.2013)
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Journal Article
Spectroscopic, thermal, biological activity, molecular docking and density functional theoretical investigation of novel bis Schiff base complexes
Zayed, Ehab M., Mohamed, Gehad G., Hassan, Walid M.I., Elkholy, Asmaa K., Moustafa, H.
Published in Applied organometallic chemistry (01.07.2018)
Published in Applied organometallic chemistry (01.07.2018)
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Journal Article
DFT calculations and electronic absorption spectra of some, α- and γ-pyrone derivatives
Hassan, Walid M.I., Moustafa, Hussein, Hamed, Mohamed N.H., Ali, Laila I., Halim, Shimaa Abdel
Published in Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy (03.01.2014)
Published in Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy (03.01.2014)
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Journal Article
Tailoring optical absorption in silicon nanostructures from UV to visible light: A TDDFT study
Hassan, Walid M.I., Anantram, M.P., Nekovei, Reza, Khader, Mahmoud M., Verma, Amit
Published in Solar energy (01.03.2016)
Published in Solar energy (01.03.2016)
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