Computational Biophysical Chemistry

Computational Biophysical Chemistry

Molecular Dynamics Simulations - Drug Discovery and Design - Biophysical Chemistry - Quantum Chemistry

Wissam Helal

Associate Professor of Physical and Theoretical Chemistry
Affiliation: The University of Jordan, Amman, Jordan
Education:
* PhD, Physical and Theoretical Chemistry, University of Toulouse (University Paul Sabatier), Toulouse, France
* MS, Physical and Theoretical Chemistry, University of Toulouse (University Paul Sabatier), Toulouse, France
* MS, Physical Chemistry, Yarmouk University, Irbid, Jordan
* BS (First Class Honors), Chemistry, Applied Science University, Amman, Jordan
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Curriculum Vitae: Download

Academic Biography

I began my academic journey by earning General Secondary Education Certificate from Ibn Abbas Secondary School in Tlaa’ Al-Ali, Amman, Jordan, in 1993, focusing on the scientific section. Then, I pursued a Bachelor of Science (BS) in Chemistry at Applied Science University, Amman, Jordan, graduating first in my class in 1997.

Following my undergraduate studies, I continued my education with a Master of Science (MS) in Chemistry at Yarmouk University, Irbid, Jordan, between 1997 and 2001. My thesis, entitled Fluorescence probes for polymer rigidity: The case of 10-cyano-9-tert-butyl anthracene in polyalkylmethacrylate polymer matrices, was supervised by Khader Al-Hassan Al-Janaydeh and Yasser Al-Haj.

From 2003 to 2005, I expanded my expertise in theoretical chemistry by obtaining a Master’s degree in Physical and Theoretical Chemistry from the University of Toulouse (Paul Sabatier), Toulouse, France. My research focused on the theoretical study of electron transfer in a bistable system: the spiro molecular cation, under the supervision of Stefano Evangelisti and Thierry Leininger. Then, I continued my academic career at the same institution, earning my PhD in Physical and Theoretical Chemistry between 2005 and 2009. My PhD research, also supervised by Evangelisti and Leininger, explored the use of multi-reference localization methods for quasi-degenerate chemical systems, contributing significantly to the field of quantum chemistry.

Parallel to my academic pursuits, I began my teaching and research career as a Teaching Assistant at Yarmouk University from 1999 to 2000. During my doctoral studies, I worked as a Research Assistant and Instructor at the Laboratory of Quantum Chemistry and Physics, University of Toulouse, from 2005 to 2009, continuing as a Researcher at the same laboratory from 2009 to 2012.

In 2013, I returned to Jordan and joined Tafila Technical University as a Part-Time Lecturer in the Department of Chemistry. Later that year, I became a Full-Time Lecturer at The University of Jordan, where I served until 2018. Then, I was promoted to Assistant Professor of Physical Chemistry, a role I held from 2018 to 2020. Since August 2020, I have been an Associate Professor of Physical Chemistry at The University of Jordan, where I continue to contribute to research and teaching in the fields of physical and theoretical chemistry.

Research Interest

Research Areas: ab-initio multi-reference quantum chemical methods, molecular electronic structure, molecular properties, highly correlated ab-initio methods, mixed-valence compounds, molecular electronics, nanostructures, graphene, nanotubes, fullerenes, electronic and vibrational excited states, intramolecular charge transfer, linear scaling methods, Dye-Sensitized Solar Cells (DSSCs), perovskites, density functional theory (DFT), wave function methods, photochemical processes, QM/MM, molecular dynamics (MD), biomolecules.

My research focuses on the development of ab initio multi-reference quantum chemical methods to accurately compute molecular electronic structures and properties. My work extensively applies highly correlated ab initio methods to complex chemical systems, including organic and inorganic mixed-valence compounds, molecular electronics, and various nanostructures such as graphene, nanotubes, and fullerenes.

I am also deeply involved in the theoretical modeling of electronic and vibrational excited states, with a particular emphasis on intramolecular charge transfer (ICT) processes. My research includes the use of linear scaling methods and the modeling of advanced materials like Dye-Sensitized Solar Cells (DSSCs) and perovskites, contributing to the development of renewable energy technologies.

In addition, I benchmark density functional theory (DFT) and wave function-based methods for excited state calculations, ensuring accurate predictions in computational chemistry. My research extends to the theoretical modeling of photochemical processes, as well as the application of quantum mechanics/molecular mechanics (QM/MM) and molecular dynamics (MD) methods for studying large molecules and biomolecules, providing insights into complex biological systems.

Publications

Peer-Reviewed Publications

  1. W. Helal, “Effect of Thermal Fluctuations on the Electronic Excitation Energies of Linear Polyenes: A Combined Molecular Dynamics and TD-DFT Study”, Int. J. Quantum Chem., vol. 124, p. e27270, 2024. https://doi.org/10.1002/qua.27270
  2. W. Helal, “Double Hybrid Density Functionals for the Electronic Excitaion Energies of Linear Cyanines”, J. Phys. Chem. A, vol. 127, pp. 131–141, 2023.
    https://doi.org/10.1021/acs.jpca.2c07192
  3. Z. Ishtaiwi, D. Taher, M. Korb, W. Helal, H. K. Juwhari, A. Al-Hunaiti, H. Amarne, K. Assaf, L. Alrawashdeh, M. W. Amer, Y. A. Yousef, and H. Lang, “Luminescent Materials Based on N-(3-Nitrophenyl)-N’-(4-R-C6 H4)Oxamato Zincate(II) Complexes”, J. Mol. Struct., vol. 1288, p. 135747, 2023.
    https://doi.org/10.1016/j.molstruc.2023.135747
  4. W. Helal, A. Marashdeh, Q. Alkhatib, H. Qashmar, M. Gharaibeh, A. T. Afaneh, “Tuning the Photophysical Properties of BODIPY Dyes Used in DSSCs as Predicted by Double-Hybrid TD-DFT: The Role of the Methyl Substituents”, Int. J. Quantum Chem., vol. 122, p. e27000, 2022. https://doi.org/10.1002/qua.27000
  5. Q. Alkhatib, W. Helal, and A. T. Afaneh, “Assessment of Time-Dependent Density Functionals for the Electronic Excitation Energies of Organic Dyes Used in DSSCs”, New J. Chem., vol. 46, pp. 7682–7694, 2022. https://doi.org/10.1039/D2NJ00210H
  6. Q. Alkhatib, W. Helal, and A. Marashdeh, “Accurate Predictions of the Electronic Excited States of BODIPY Based Dye Sensitizers Using Spin-Component-Scaled Double-Hybrid Functionals: A TD-DFT Benchmark Study”, RSC Adv., vol. 12, pp. 1704–1717, 2022. https://doi.org/10.1039/D1RA08795A
  7. W. Helal, Q. Alkhatib, and M. Gharaibeh, “Can Time-Dependent Double Hybrid Density Functionals Accurately Predict Electronic Excitation Energies of BOD-IPY Compounds?”, Comput. Theor. Chem., vol. 1207, p. 113531, 2022. https://doi.org/10.1016/j.comptc.2021.113531
  8. A. Eftaiha, A. K. Qaroush, A. K. Hasan, W. Helal, F. M. Al-Qaisi, “CO2 Fixation into Cyclic Carbonates Catalyzed by Single-Site Aprotic Organocatalysts: A Benchmark Study”, React. Chem. Eng., vol. 7 pp. 1807–1817, 2022. https://doi.org/10.1039/D2RE00157H
  9. B. Al Tbakhi, H. Nsairat, W. Alshaer, A. Al-Kadash, W. Helal, L. Alrawashdeh, A. Day, K. I. Assaf, R. Hassouneh, F. Odeh, and A. Al Bawab, “Cinnamaldehyde–Cucurbituril Complex: Investigation of Loading Efficiency and its Role in Enhancing Cinnamaldehyde in vitro Anti-Tumor Activity”, RSC Adv., vol. 12, pp. 7540–7549, 2022. https://doi.org/10.1039/D2RA00044J
  10. A. Ghazzy, D. Taher, M. Korb, K. Al Khalyfeh, W. Helal, H. Amarne, T. Ruffer, Z. Ishtaiwi, H. Lang, “Rearrangement of Diferrocenyl 3,4-Thiophene Dicarboxylate”, Inorganics, vol. 10, art. no. 96, 2022. https://doi.org/10.3390/inorganics10070096
  11. A. Abu-Yamin, D. Taher, M. Korb, K. Al Khalyfeh, Z. Ishtaiwi, H. K. Juwhari, W. Helal, H. Amarne, S. Mahmood, R. Loloee, Y. YouSef, A. Ghazzy, H. Lang, “Synthesis, Chemical and Physical Properties of Lanthanide(III) (Nd, Gd, Tb) Complexes Derived from (E)-Ethyl 4-(2-Hydroxybenzylideneamino)Benzoate”, Polyhedron, vol. 222, p. 115906, 2022. https://doi.org/10.1016/j.poly.2022.115906
  12. Z. Ishtaiwi, D. Taher, M. Korb, W. Helal, A. Al-Hunaiti, H. K. Juwhari, H. Amarne, M. W. Amer, Y. A. Yousef, S. Klaib, and S. T. Abu-Orabi, “Syntheses, Crystal Structures, DFT Calculation and Solid-State Spectroscopic Properties of New Zincate(II) Complexes with N-(4-Substituted Phenyl)-N’-(4-Nitrophenyl)-Oxamate”, Arab. J. Chem., vol. 15, no. 12, p. 104349, 2022. https://doi.org/10.1016/j.arabjc.2022.104349
  13. 13. H. Amarne, W. Helal, D. Taher, M. Korb, and A. Al-Hunaiti, “Crystal structure, Hirshfeld Surface Analysis and Contact Enrichment Ratios of 5,5-Dimethyl-2-(2,4,6-tris(Trifluoromethyl)Phenyl)-1,3,2-Dioxaborinane”, Mol. Cryst. Liq. Cryst., vol. 743, no. 1, pp. 77–88, 2022. https://doi.org/10.1080/15421406.2022.2050981
  14. 14. K. Al Khalyfeh, D. Taher, W. Helal, M. Korb, H. Amarne, and H. Lang, “Crystal Structure and Hirshfeld Surface Analysis of Bis(3-Thienoyl) Disulfide”, J. Chem. Crystallogr., vol. 52, pp. 113–121, 2022. https://doi.org/10.1007/s10870-021-00896-z
  15. M. Gharaibeh, B. Al-Shami, and W. Helal, “Electronic Spectrum of Boron Dichloride. Theoretical Study of Vibronic Levels of the Ground and First Excited States”, J. Mol. Struct., vol. 1224, p. 129206, 2021. https://doi.org/10.1016/j.molstruc.2020.129206
  16. K. Al Khalyfeh, D. Taher, W. Helal, M. Korb, I. Hamadneh, A. Al-Dujaili, A. Imraish, H. M. Hammad, R. M. Al-As’ad, S. T. Abu-Orabi, A. Hildebrandt,
    and H. Lang, “Synthesis and Characterization of 1,4-Chalcogenesters Bearing 5-Membered Heterocycles”, J. Chem. Sci., vol. 132, no. 1, p. 117, 2020. https://doi.org/10.1007/s12039-020-01825-x
  17. A. Ghazzy, D. Taher, W. Helal, M. Korb, K. Khalyfeh, F. F. Awwadi, R. K. Al-Shewiki, S. Weheabby, N. Al-Said, S. T. Abu-Orabi, and H. Lang, “Aryl
    Ferrocenylmethylesters: Synthesis, Solid-State Structure and Electrochemical Investigations”, Arab. J. Chem., vol. 13, no. 1, pp. 3546–3557, 2020. https://doi.org/10.1016/j.arabjc.2018.12.006
  18. H. Amarne, W. Helal, and S. Wang, “Synthesis, Structure and Sensity Functional Theory Calculations of a Novel Photoluminescent Trisarylborane–Bismuth(III) Complex”, Luminescence, vol. 34, no. 7, pp. 731–738, 2019. https://doi.org/10.1002/bio.3667
  19. D. Taher, A. Ghazzy, F. F. Awwadi, W. Helal, K. Al Khalyfeh, M. Korb, A. Hilde-brandt, E. Kovalski, and H. Lang, “Ferrocenylmethyl-Functionalized 5-Membered Heterocycles: Synthesis, Solid-State Structure and Electrochemical Investigations”, Polyhedron, vol. 152, pp. 188–194, 2018. https://doi.org/10.1016/j.poly.2018.06.038
  20. D. Taher, S. Klaib, F. F. Awwadi, W. Helal, M. Gharaibeh, G. Rheinwald, T. Rüffer, and H. Lang, “Ti(η5 -1-SiMe3-C9H6)(Cl)2(OR): Structure and Bonding,” Inorganica Chim. Acta, vol. 477, pp. 270–276, 2018. https://doi.org/10.1016/j.ica.2018.03.003
  21. W. Helal, “Tuning Ring Inversion and Internal Rotation in 10-Substituted-9-Tert-Butylanthracenes: A Theoretical Study”, Jordan J. Chem., vol. 13, pp. 115–122, 2018. https://jjc.yu.edu.jo/index.php/jjc/article/view/35
  22. M. El Khatib, G. L. Bendazzoli, S. Evangelisti, W. Helal, T. Leininger, L. Tenti, and C. Angeli, “Beryllium Dimer: A Bond Based on Non-Dynamical Correlation”, J. Phys. Chem. A, vol. 118, no. 33, pp. 6664–6673, 2014. https://doi.org/10.1021/jp503145u
  23. W. Helal, S. Evangelisti, T. Leininger, and A. Monari, “A FCI Benchmark on Beryllium Dimer: The Lowest Singlet and Triplet States,” Chem. Phys. Lett.,
    vol. 568-569, pp. 49–54, 2013. https://doi.org/10.1016/j.cplett.2013.03.012
  24. Y. A. Yousef, K. A. Al-Hassan, and W. Helal, “Excited State Structural Changes of 10-Cyano-9-Tert-Butyl-Anthracene (CTBA) in Polymer Matrices”, J. Fluoresc., vol. 23, pp. 957–961, 2013. https://doi.org/10.1007/s10895-013-1221-y
  25. W. Helal, A. Monari, S. Evangelisti, and T. Leininger, “Electronic Bistability in Linear Beryllium Chains”, J. Phys. Chem. A, vol. 113, no. 17, pp. 5240–5245, 2009. https://doi.org/10.1021/jp900663p
  26. W. Helal, S. Evangelisti, T. Leininger, and D. Maynau, “Ab-initio Multireference Study of an Organic Mixed-Valence Spiro Molecular System”, J. Comput. Chem., vol. 30, no. 1, pp. 83–92, 2009. https://doi.org/10.1002/jcc.20982
  27. M. Pastore, W. Helal, C. Angeli, S. Evangelisti, T. Leininger, and R. Cimiraglia, “Application of a “Charge-Averaged” Second Order Multireference Perturbation Theory Strategy to the Study of a Model Mixed-Valence Compound”, J. Mol. Struct.: THEOCHEM, vol. 896, no. 1, pp. 12–17, 2009. https://doi.org/10.1016/j.theochem.2008.10.042
  28. M. Pastore, W. Helal, S. Evangelisti, T. Leininger, J.-P. Malrieu, D. Maynau, C. Angeli, and R. Cimiraglia, “Can the Second Order Multireference Perturbation Theory be Considered a Reliable Tool to Study Mixed-Valence Compounds?”, J. Chem. Phys., vol. 128, no. 17, p. 174102, 2008. https://doi.org/10.1063/1.2911699
  29. W. Helal, S. Evangelisti, T. Leininger, and D. Maynau, “Localized Multi-Reference Approach for Mixed-Valence Systems”, AIP Conf. Proc., vol. 1046, no. 1, pp. 3–6, 2008. https://doi.org/10.1063/1.2997308
  30. W. Helal, B. Bories, S. Evangelisti, T. Leininger, and D. Maynau, “Ab-initio Multi-Reference Study of a Bistable Spiro Molecule”, in Computational Science and Its Applications – ICCSA 2006 (M. Gavrilova et al. eds.), (Berlin, Heidelberg), pp. 744–751, Springer Berlin Heidelberg, 2006. https://doi.org/10.1007/11751540_79

Conferences and Symposiums

  1. W. Helal, B. Bories, S. Evangelisti, T. Leininger, D. Maynau, “Localized Multi-Reference Approach for Mixed-Valence Systems”, ICCMSE 2007, International Conference of Computational Methods in Sciences and Engineering, Corfu, Greece, 25–30 September 2007. [Presentation]
  2. W. Helal, B. Bories, S. Evangelisti, T. Leininger, D. Maynau, “Multi-reference localization quantum chemical algorithms for the study of complex organic molecular systems”, ICCSA 2006, International Conference on Computational Science and its Applications, Glasgow, United Kingdom, 8–11 May 2006. [Presentation]
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