Molecular Biophysical Sciences

Molecular Biophysical Sciences

From Molecular Structure to Biological Function

Wissam Helal

Professor of Physical and Theoretical Chemistry

Photo: Wissam Helal

Wissam Helal

Professor of Physical and Theoretical Chemistry
Affiliation
The University of Jordan, Amman, Jordan
Education

  • Ph.D., Physical and Theoretical Chemistry, University of Toulouse (University Paul Sabatier), Toulouse, France
  • M.S., Physical and Theoretical Chemistry, University of Toulouse (University Paul Sabatier), Toulouse, France
  • M.S., Physical Chemistry, Yarmouk University, Irbid, Jordan
  • B.S. (First Class Honors), Chemistry, Applied Science University, Amman, Jordan
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Academic Biography

Education

Dr. Wissam Helal earned a B.S. in Chemistry from Applied Science University (1997), an M.S. in Chemistry from Yarmouk University (2001), and both an M.S. (2005) and Ph.D. (2009) in Physical and Theoretical Chemistry from the University of Toulouse (Paul Sabatier), France.

Postdoctoral Training

Following his Ph.D., Dr. Helal served as a Researcher at the Laboratory of Quantum Chemistry and Physics, University of Toulouse, from 2009 to 2012.

Academic Appointments

Dr. Helal has been an Associate Professor of Physical Chemistry at The University of Jordan since 2020, after serving as Lecturer (2013–2018) and Assistant Professor (2018–2020). Earlier, he held teaching and research positions at Yarmouk University, the University of Toulouse, and Tafila Technical University.

Research Focus

Dr. Helal's research focuses on physical and theoretical chemistry, particularly quantum chemistry, electronic structure theory, multi-reference computational methods, and electron transfer processes. His work combines advanced computational techniques to investigate molecular electronic structure, excited states, and chemically complex systems.

Research Interests

Research Interest
  • Quantum Chemical Methods and Molecular Properties
  • Electronic and Vibrational Excited States
  • Renewable Energy Materials

Dr. Wissam Helal's research focuses on theoretical and computational chemistry, with emphasis on the development and application of ab initio multi-reference quantum chemical methods for predicting molecular electronic structure and properties. His work investigates complex chemical systems, including mixed-valence compounds, molecular electronics, graphene, carbon nanotubes, and fullerenes.

His research also encompasses the modeling of electronic and vibrational excited states, intramolecular charge transfer (ICT) processes, and advanced functional materials, including dye-sensitized solar cells (DSSCs) and perovskites. In addition, he develops and benchmarks density functional theory (DFT) and wave function-based methods for excited-state calculations and applies QM/MM and molecular dynamics (MD) simulations to study photochemical processes, large molecular systems, and biomolecules.

Publications

Member Publications

Peer-Reviewed Articles

  1. Taher, Deeb; Saleh, Sundus; Habashneh, Almeqdad Y.; Hourani, Wafa; Mustafa, Morad; Helal, Wissam; Al-Noaimi, Mousa; Obeidat, Safwan M.; Kloda, Matous; Alhindi, Tareq; Kailani, Mohammed H.; Ghazzy, Asma. Synthesis and anticancer activity of bis(β-ketoiminato) palladium(II) complexes of 3-[(chloro-substituted phenyl)amino]-1-phenyl-2-buten-1-one. Journal of Molecular Structure. 2025; 1340:142542. https://linkinghub.elsevier.com/retrieve/pii/S0022286025012219
  2. Taher, Deeb; Al-Said, Naim.H.; Albanna, Mohammad; Kloda, Matous; Mustafa, Morad; Helal, Wissam; Assaf, Khaleel I.; Hourani, Wafa; Kotob, Wael-Rémy; Saleh, Sundus; Makahleh, Ahmad;Rabba’a, Manar Mohammad. Biological activity evaluation and molecular docking studies of newly synthesized β-ketoiminato-based palladium complexes. Inorganica Chimica Acta. 2025; 583:122711. https://linkinghub.elsevier.com/retrieve/pii/S002016932500177X
  3. 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://onlinelibrary.wiley.com/doi/10.1002/qua.27270
  4. 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://pubs.acs.org/doi/10.1021/acs.jpca.2c07192
  5. 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://linkinghub.elsevier.com/retrieve/pii/S0022286023008438
  6. 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://onlinelibrary.wiley.com/doi/10.1002/qua.27000
  7. 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://pubs.rsc.org/en/content/articlelanding/2022/nj/d2nj00210h
  8. 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://pubs.rsc.org/en/content/articlelanding/2022/ra/d1ra08795a
  9. 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://linkinghub.elsevier.com/retrieve/pii/S2210271X21003893
  10. 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://pubs.rsc.org/en/content/articlelanding/2022/re/d2re00157h
  11. 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://pubs.rsc.org/en/content/articlelanding/2022/ra/d2ra00044j
  12. 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://www.mdpi.com/2304-6740/10/7/96
  13. 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://linkinghub.elsevier.com/retrieve/pii/S0277538722002583
  14. 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://arabjchem.org/syntheses-crystal-structures-dft-calculation-and-solid-state-spectroscopic-properties-of-new-zincateii-complexes-with-n-4-substituted-phenyl-n-4-nitrophenyl-oxamate/
  15. 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://www.tandfonline.com/doi/full/10.1080/15421406.2022.2050981
  16. 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://link.springer.com/article/10.1007/s10870-021-00896-z?error=cookies_not_supported&code=630944db-5205-4392-8f56-243bd95cba82
  17. 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://linkinghub.elsevier.com/retrieve/pii/S002228602031526X
  18. 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://link.springer.com/article/10.1007/s12039-020-01825-x?error=cookies_not_supported&code=fdf0be1c-0b57-437c-9a3f-1ffde3eeb2aa
  19. 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://arabjchem.org/aryl-ferrocenylmethylesters-synthesis-solid-state-structure-and-electrochemical-investigations/
  20. 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://analyticalsciencejournals.onlinelibrary.wiley.com/doi/10.1002/bio.3667
  21. 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://linkinghub.elsevier.com/retrieve/pii/S0277538718303565
  22. 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://linkinghub.elsevier.com/retrieve/pii/S0020169318301099
  23. 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
  24. 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://pubs.acs.org/doi/10.1021/jp503145u
  25. 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://linkinghub.elsevier.com/retrieve/pii/S0009261413003254
  26. 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://link.springer.com/article/10.1007/s10895-013-1221-y?error=cookies_not_supported&code=8dd805cd-b1ff-4440-acd7-8b05e421863d
  27. 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://pubs.acs.org/doi/10.1021/jp900663p
  28. 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://onlinelibrary.wiley.com/doi/10.1002/jcc.20982
  29. 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
  30. 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://pubs.aip.org/jcp/article/128/17/174102/984683/Can-the-second-order-multireference-perturbation
  31. 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://pubs.aip.org/aip/acp/article/1046/1/3-6/861164
  32. 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://link.springer.com/chapter/10.1007/11751540_79?error=cookies_not_supported&code=3594ba93-e420-43f0-bb3b-71c21bf89407

Conferences, Symposiums, and Workshops

  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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