46. M.K. Butt, J. Rehman, A.S. Alofi, Z. Yang, H.M. Zeeshan, S. Wang, A. Laref, M.D. Albaqami, R.G. Alotabi, J. Kexin, M.F. Shibl

Investigating the Electrochemical Properties of SnO Monolayer in Sodium-Ion Batteries

J. Phys. and Chem. of Solids, , 171, 110975 (2022)                                                                               (IF = 4.4)

45. I.A.M. Ibrahim, S. Abdel-Azeim, A.M. El-Nahas, O. Kühn, C-Y. Chung, A. El-Zatahry, M.F. Shibl

In silico bandgap engineering of Cr₂C MXenes as efficient photocatalysts for water-splitting reactions

J. Phys. Chem. C, 126, 14886 (2022)                            (IF = 4.1)

44. Q. Peng, J. Rehman, K. Eid, A.S. Alofi, A. Laref, M.D. Albaqami, R.G. Alotabi, M.F. Shibl

Vanadium Carbide (V₄C₃) MXene as an Efficient Anode for Li-ion and Na-ion Batteries

Nanomaterials, 12, 2825 (2022)                                                                                (IF = 5.1)

43. F.S. Alamro, H.A. Ahmed, N.S. Al-Kadhi, D.A. Tolan, A. El-Nahas, M.A. El-Atawy, M.F. Shibl

New Wide Namatogenic Azomethine/Ester Liquid Crystals Based on Biphenyl Derivatives; Mesomorphic and Computational Studies

molecules, 27, 4150 (2022)                                                                                (IF = 4.9)

42. K. Eid, Q. Lu, S. Abdel-Azeim, A. Soliman, A.M. Abdullah, A.M. Abdelgwad, R.P. Forbes, K.I. Ozoemena, R.S. Varma, M.F. Shibl

Highly Exfoliated Ti₃C₂T_x MXene Nanosheets Atomically Doped with Cu for Efficient Electrochemical CO₂ Reduction: An Experimental and Theoretical Study

J. Materials Chemistry A., 10, 1965   (2022)                                                                               (IF = 12.7)

41. El-Azazy, S. Bashir, J.L. Liu, M.F. Shibl

Lignin and Lignocellulosic Materials: A Glance on the Current Opportunities for Energy and Sustainability.

Advances in Sustainable Energy., 621 (2021).

40. M.A. Abdel-Rahman, M.F. Shibl, A.M. El-Nahas, S. Abdel-Azeim, S.H. El-Demerdash, N. Al-Hashimi

Mechanistic insights of degradation of O-Anisidine Carcinogenic Pollutant Initiated by OH Radial Attack: Theoretical Investigations

New Journal of Chemistry, 45, 5907 (2021)                                                                               (IF = 3.3)

39. M.A.M. Mahmoud, A. Shiroudi, M.F. Shibl, S. Abdel-Azeim, M.A. Abdel-Rahman, A.M. El-Nahas

Structures, Energetics, and Kinetics of H-atom Abstraction from Methyl Propionate by Molecular Oxygen: ab initio and DFT Investigations

Comput. and Theor. Chem., 1196, 113119 (2021)                                                                 (IF = 1.9)

38. M.A. Abdel-Rahman, M.F. Shibl, S.H. El-Demerdash, A.M. El-Nahas

Simulated Kinetics of the Atmospheric Removal of Aniline During Daytime

Chemosphere,255, 127031 (2020)                                                                               (IF = 8.9)

37. M.A. Abdel-Rahman, M.F. Shibl, S.H. El-Demerdash, A.M. El-Nahas

First-Principle Studies on the Gas Phase OH-initiated Oxidation of O-Toluidine

Comput. and Theor. Chem., 1170, 112634 (2019)                                                             (IF = 1.9)

36. M.A. Abdel-Rahman, T.M. El-Gogary, N. Al-Hashemi, M.F. Shibl, K. Yoshizawa, A.M. El-Nahas

Computational Studies on the Thermodynamic and Kinetic Parameters of Oxidation of 2-Methoxyethanol Biofuel via H-atom Abstraction by Methyl Radical

Scientific Reports, 9, 1 (2019)                                                                               (IF = 4.5)

35. G. Alwarappan, M.R. Alam, W.M.I. Hassan, M.F Shibl, S. Alfalah, S. Patil, R. Nekovei, A. Verma

Role of Organic Cation in Modern Lead-Based Perovskites

Solar Energy, 189, 86 (2019)                                                                               (IF = 4.5)

34. M.A. Abdel-Rahman, N. Al-Hashemi, M.F. Shibl, K. Yoshizawa, A.M. El-Nahas

Thermochemistry and Kinetics of the Thermal Degradation of 2-Methoxyethanol as Biofuel Additives

Scientific Reports, 9, 4535 (2019)                                                                               (IF = 4.5)

33. M.H. Sliem, M. Afifi, A.B. Radwan, E.M. Fayyad, M.F. Shibl, F.E. Heakal, A.M. Abdullah

AEO7 Surfactant as an Eco-Friendly Corrosion Inhibitor for Carbon Steel in HCl solution

Scientific Reports, 9, 2319(2019)                                                                                (IF = 4.5)

32. J. Schulze, M.F. Shibl, M.J. Al-Marri, O. Kühn

High-Dimensional Exciton-Vibrational Wave-packet Dynamics in the FMO Complex. Influence of Site-Specific Spectral Densities

EPJ Web of Conf., 205, 10010(2019)                                                                       (IF = 0.2)

31. M.M. Fadlallah, M.F. Shibl, T.J.H. Vlugt, U. Schwingenschlögl

Theoretical Study on Cation Codoped SrTiO₃ Photocatalysts for Water Splitting

J. Materials Chemistry A., 6, 24342(2018)                                                             (IF = 12.7)

30. M.M. Meshhal, M.F. Shibl, S.H. El-Demerdash, A.M. El-Nahas

A Computational Study on Molecular Structure and Stability of Tautomers of Dipyrrole-Based Phenanthroline Analogue                       

Comput. and Theor. Chem., 1114, 6(2018)                                                              (IF = 1.9)

29. A.S. Bhandari, W.M.I. Hassan, N. Al-Hashimi, M.F. Shibl, S. Patil, A. Verma

Role of Doping and Sheet Size in Tailoring Optoelectronic Properties of Germanene: a TDDFT Study

Int. J. of Quant. Chem., 118, 25700(2018)                                                               (IF = 2.9)

28. M.F. Shibl, S. Moncho, E.N. Brothers

What Happens Without the Nickel? Reactions of Ethanedithial and Related Ligand Molecules with Ethylene

J. Comput. Chem., 39, 1158(2018)                                                                            (IF = 3.2)

27. J. Schulze, M.F. Shibl, M.J. Al-Marri, O. Kühn

The Effect of Site-Specific Spectral Densities on the High-Dimensional Exciton-Vibrational Dynamics in the FMO Complex

Chem. Phys., 497, 10(2017)                                                                                       (IF = 2.4)

26. M.F. Shibl, J. Schulze, M.J. Al-Marri, O. Kühn

Multilayer-MCTDH Approach to the Energy Transfer Dynamics in the LH2 Antenna Complex

J. Phys. B, At. Mol. Opt. Phys., 50, 184001(2017)                                                  (IF = 1.9)

25. O. Paul, A.B. Radwan, M.H. Sliem, M.F. Shibl, A.M. Abdullah

Corrosion Inhibition of Newly Developed API X120 Steel in a Highly Aggressive Medium Using an Efficient Surfactant

J. of Molecular Liquids, 236, 220 (2017)                                                                  (IF = 3.7)

24. O. S. Bokareva, M.F. Shibl, M.J. Al-Marri, T. Pullerits, O. Kühn

Optimized Long-Range Corrected Density Functionals for Electronic and Optical Properties of Bare and Ligated CdSe Quantum Dots

J. Chem. Theory and Comput., 13(1), 110 (2017)                                                     (IF = 5.3)

23. J. Schulze, M.F. Shibl, M.J. Al-Marri, O. Kühn

Multi-Layer Multi-Configuration Time-Dependent Hartree (ML-MCTDH) Approach to the Correlated Exciton-Vibrational Dynamics in the FMO Complex

J. Chem. Phys., 144(18), 185101 (2016)                                                                     (IF = 3.5)

22. M.E.A. Salem, A.A. Ahmed, M.R. Shaaban, M.F. Shibl, A.M.A. Farag

Regioselective Synthesis and MO Calculations of Fused Heterocycles Thermally and under Microwave Irradiation

Spectrochimica Acta Part A, 148, 175 (2015)                                                           (IF = 4.1)

21. M.J. Al-Marri, M.M. Khader, E.P. Giannelis, M.F. Shibl

Optimization of the Selection of Chain Amine Scrubbers for the CO₂ Capture

Journal of Molecular Modeling, 20(10), 2518 (2014)                                           (IF = 1.9)

20. A.A. Ahmed, R. Hilal, M.F. Shibl

Hydrogen bond Coupling in Sodium Dihydrogen Triacetate

Journal of Molecular Modeling, 20(8), 1 (2014)                                                    (IF = 1.9)

 19. L. Dang, M.F. Shibl, X. Yang, D.J. Harrison, A. Alak, A.J. Lough, U. Fekl, E.N. Brothers, M.B. Hall

Apparent Anti-Woodward-Hoffmann Addition to a Nickel Bis(dithiolene) Complex: The Reaction Mechanism Involves Reduced, Dimetallic Intermediates

Inorganic Chemistry, 52(7), 3711 (2013)                                                                 (IF = 5.2)

18. M.F. Shibl, L. Dang, R.K. Raju, M.B. Hall, E.N. Brothers

A Mechanism for the Addition of Ethylene to Nickel Bis(dithiolene)

Int. J. of Quant. Chem., 113(11), 1621 (2013)                                                           (IF = 2.9)

 17. A.A. Ahmed, O. Kühn, R. Hilal, M.F. Shibl

Structure and Cooperativity of the Hydrogen Bonds in Sodium Dihydrogen Triacetate

Int. J. of Quant. Chem. 113(9), 1394 (2013)                                                             (IF = 2.9)

 16. L. Dang, M.F. Shibl, X. Yang, A. Alak, D.J. Harrison, U. Fekl, E.N. Brothers, M.B. Hall

The Mechanism of Alkene Addition to a Nickel Bis(dithiolene) Complex: The Role of the Reduced Metal Complex

J. Am. Chem. Soc. 134, 4481(2012)                                                                           (IF = 16.4)

15. M.F. Shibl, S.A.K. Elroby, R. Hilal

Solvent and Substituent Effects on the Electronic Structures of Triazoles: Computational Study

Molecular Simulation 37(1), 11 (2011)                                                                      (IF = 2.2)

 14. H. Moustafa, M.F. Shibl, S.A. Halim, L.I. Ali, R. Hilal

Electronic Absorption Spectra of Some Triazolo Pyrimidine Derivatives

International Journal of Spectroscopy 2011, 394948(2011)                               (IF = 1.9)

 13. R.H. Hilal, M.F. Shibl, M.M. Eldeftar

Electronic Structure of Some A3-Adenosine-Receptor Antagonist, A Structure-Activity Relationship

Journal of Quantum Information Science 1, 26 (2011)                                          (IF = 1.5)

12. M.F. Shibl, S.A. Hameed, S.A.K. Elroby

A Density Functional Theory Study of the Complexation Behavior of Hemispherands Towards Alkali Metal Cations

Int. J. Quant. Chem. 110, 2645 (2010)                                                                      (IF = 2.9)

 11. J.M. Lopez del Amo, U. Langer, V. Torres, M. Pietrzak, G. Buntkowsky, H.M. Vieth, M.F. Shibl, O. Kühn, M. Broering, H.H. Limbach

Isotope and Phase Effects on the Proton Tautomerism in Polycrystalline Porphycene Revealed by NMR

J. Phys. Chem. A 113(10), 2193 (2009)                                                                    (IF = 2.9)

 10. S.A.K. Elroby, M.A. Noman, M.F. Shibl

Quantum Mechanical Studies of the Protonation and N-Br Bond Dissociation of the Biologically Important N-Bromo-Succinimide

J. Mol. Struct. (Theochem.) 915, 93 (2009)                                                            (IF = 1.4)

 9. M. Pietrzak, M.F. Shibl, M. Bröring, O. Kühn, H.H. Limbach

¹H/²H NMR Studies of Geometric H/D Isotope Effects on the Coupled Hydrogen Bonds in Porphycene Derivatives

J. Am. Chem. Soc. 129, 296 (2007)                                                                            (IF = 16.4)

 8. M.F. Shibl, M. Pietrzak, H.H. Limbach, O. Kühn

Geometric H/D Isotope Effects and Cooperativity of the Intramolecular Hydrogen Bonds in Porphycene

ChemPhysChem 8, 315 (2007)                                                                                    (IF = 3.1)

 7. Z. Smedarchina, M.F. Shibl, O. Kühn, A. Fernández-Ramos

The tautomerization dynamics of porphycene and its isotopomers – Concerted versus stepwise mechanisms

Chem. Phys. Lett. 436, 314 (2007)                                                                             (IF = 2.0)

6. L. González, J. Manz, B. Schmidt, M.F. Shibl

Optical Resolution of Oriented Enantiomers via Photodissociation: Quantum Model Simulations for H₂POSD

Phys. Chem. Chem. Phys. 7, 4096 (2005)                                                                 (IF = 4.5)

 5. M.F. Shibl, M. Tachikawa, O. Kühn

The Geometric (H/D) Isotope Effect in Porphycene: Grid-Based Born-Oppenheimer Vibrational Wave Functions Versus Multi-Component Molecular Orbital Theory

Phys. Chem. Chem. Phys. 7, 1368 (2005)                                                                  (IF = 4.5)

4. H. Moustafa, M.F. Shibl, R. Hilal

Electronic Absorption Spectra of Some 2-Thiouracil Derivatives

Phosph. Sulfur Silicon Relat. Elem. 180(2), 459 (2005)                                       (IF = 1.1)

3. K. Hoki, L. González, M.F. Shibl, Y. Fujimura

Sequential Pump-Dump Control of Photo-Isomerization Competing with Photo-Dissociation of Optical Isomers

J. Phys. Chem. A 108(31), 6455 (2004)                                                                   (IF = 2.9)

2. D. Kröner, M.F. Shibl, L. González

Asymmetric Laser Excitation in Chiral Molecules: Quantum Simulations for a Proposed Experiment

Chem. Phys. Lett. 327, 242 (2003)                                                                            (IF = 2.0)

1. H. Moustafa, S. El-Taher, M.F. Shibl, R. Hilal

Equilibrium Geometry and Gas-Phase Proton Affinity of 2-Thiouracil Derivatives

Int. J. of Quant. Chem. 87(6), 378 (2002)                                                               (IF = 2.9)