All Stories

  1. Photochemistry of methyl hypobromite (CH3OBr): excited states and photoabsorption spectrum

    Article • RSC Advances, January 2015, Royal Society of Chemistry

    Professor Rifaat Hassan Hilal, Professor Mario Barbatti

  2. Unconventional hydrogen bonding to organic ions in the gas phase: Stepwise association of hydrogen cyanide with the pyridine and pyrimidine radical cations and protonated pyridine

    Article • The Journal of Chemical Physics, August 2014, American Institute of Physics

    Professor Rifaat Hassan Hilal

  3. Hydrogen bond coupling in sodium dihydrogen triacetate

    Article • Journal of Molecular Modeling, July 2014, Springer Science + Business Media

    Professor Rifaat Hassan Hilal

  4. Does Prop-2-ynylideneamine, HC≡CCH=NH, Exist in Space? A Theoretical and Computational Investigation

    Article • International Journal of Molecular Sciences, June 2014, MDPI AG

    Professor Rifaat Hassan Hilal

  5. Protonation and deprotonation enthalpies of alloxan and implications for the structure and energy of its complexes with water: a computational study

    Article • Journal of Biomolecular Structure and Dynamics, May 2014, Taylor & Francis

    Professor Rifaat Hassan Hilal

  6. How soil organic matter composition controls hexachlorobenzene–soil-interactions: Adsorption isotherms and quantum chemical modeling

    Article • The Science of The Total Environment, April 2014, Elsevier

    Dr Saadullah Aziz, Professor Rifaat Hassan Hilal

  7. Experimental and theoretical assignment of the vibrational spectra of triazoles and benzotriazoles. Identification of IR marker bands and electric response properties

    Article • Journal of Molecular Modeling, February 2014, Springer Science + Business Media

    Professor Rifaat Hassan Hilal, Prof. Dr. Abdullah M. Asiri

  8. Pyran-Squaraine as Photosensitizers for Dye-Sensitized Solar Cells: DFT/TDDFT Study of the Electronic Structures and Absorption Properties

    Article • International Journal of Photoenergy, January 2014, Hindawi Publishing Corporation

    Professor Abdullah M. Asiri, Professor Rifaat Hassan Hilal, Prof. Dr. Abdullah M. Asiri

  9. Origin of the Extra Stability of Alloxan. A Computation Study

    Article • Procedia Computer Science, January 2014, Elsevier

    Professor Rifaat Hassan Hilal

  10. Exploring the Conical Intersection Seam in Cytosine: A DFT and CASSCF Study

    Article • Procedia Computer Science, January 2014, Elsevier

    Professor Rifaat Hassan Hilal, Prof. Dr. Abdullah M. Asiri

  11. Theoretical and computational studies of conformation, natural bond orbital and nonlinear optical properties of cis-N-phenylbenzohydroxamic acid

    Article • Computational and Theoretical Chemistry, January 2014, Elsevier

    Professor Rifaat Hassan Hilal

  12. Mixed bivalent transition metal complexes of 1,10-phenanthroline and 2-aminomethylthiophenyl-4-bromosalicylaldehyde Schiff base: Spectroscopic, molecular modeling and biological activities

    Article • European Journal of Chemistry, December 2013, European Journal of Chemistry

    Professor Rifaat Hassan Hilal

  13. Hydration of the pyrimidine radical cation and stepwise solvation of protonated pyrimidine with water, methanol, and acetonitrile

    Article • The Journal of Chemical Physics, August 2013, American Institute of Physics

    Dr Saadullah Aziz, Professor Rifaat Hassan Hilal, Prof. Dr. Abdullah M. Asiri

  14. Conformational preference and mechanism of decarboxylation of levodopa. A quantum dynamics/quantum mechanics study

    Article • International Journal of Quantum Chemistry, March 2013, Wiley

    Professor Rifaat Hassan Hilal

  15. Theoretical characterization of gas-phase thermolysis products of ethane-1,2-diol, 2-chloroethanol and 2-fluoroethanol

    Article • Molecular Physics, March 2013, Taylor & Francis

    Dr Saadullah Aziz, Professor Rifaat Hassan Hilal

  16. Theoretical Investigation of the Dispersion Interaction in Argon Dimer and Trimer

    Article • Procedia Computer Science, January 2013, Elsevier

    Professor Rifaat Hassan Hilal

  17. Electronic structure and decomposition reaction mechanism of cyclopropenone, phenylcylopropenone and their sulfur analogues: a theoretical study

    Article • Journal of Molecular Modeling, November 2012, Springer Science + Business Media

    Professor Rifaat Hassan Hilal

  18. Eclipsed Acetaldehyde as a Precursor for Producing Vinyl Alcohol

    Article • International Journal of Molecular Sciences, November 2012, MDPI AG

    Dr Saadullah Aziz, Professor Rifaat Hassan Hilal, Prof. Dr. Abdullah M. Asiri

  19. Structure and cooperativity of the hydrogen bonds in sodium dihydrogen triacetate

    Article • International Journal of Quantum Chemistry, September 2012, Wiley

    Professor Rifaat Hassan Hilal

  20. Design of molecular switching and signaling based on proton transfer in 2-hydroxy Schiff bases: a computational study

    Article • Journal of Molecular Modeling, September 2012, Springer Science + Business Media

    Professor Rifaat Hassan Hilal

  21. Toward the Understanding of the Metabolism of Levodopa I. DFT Investigation of the Equilibrium Geometries, Acid-Base Properties and Levodopa-Water Complexes

    Article • International Journal of Molecular Sciences, April 2012, MDPI AG

    Professor Rifaat Hassan Hilal, Professor Tariq R, Sobahi

  22. Electronic Structure of some A3 Adenosine-Receptor Antagonist——A Structure Activity Relationship

    Article • Journal of Quantum Information Science, January 2011, Scientific Research Publishing, Inc,

    Professor Rifaat Hassan Hilal

  23. A QSAR study for 2-(4-aminophenyl)benzothiazoles: using DFT optimisation of geometry of molecules

    Article • Molecular Simulation, January 2011, Taylor & Francis

    Professor Rifaat Hassan Hilal

  24. Solvent and substituent effects on the electronic structures of triazoles: computational study

    Article • Molecular Simulation, January 2011, Taylor & Francis

    Professor Rifaat Hassan Hilal

  25. Electronic Absorption Spectra of Some Triazolopyrimidine Derivatives

    Article • International Journal of Spectroscopy, January 2011, Wiley

    Professor Rifaat Hassan Hilal

  26. BSSE effects on the static dipole polarizability and first dipole hyperpolarizability of diclofenac sodium

    Article • Journal of Molecular Structure THEOCHEM, February 2008, Elsevier

    Professor Rifaat Hassan Hilal

  27. Electronic structure of orotic acid III geometric feature and thermal properties of some transition metal orotic acid complexes

    Article • Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy, March 2006, Elsevier

    Professor Rifaat Hassan Hilal

  28. DFT investigation of nitrenium ions derived from metabolism of antitumor 2-(4-aminophenyl)benzothiazoles

    Article • Journal of Molecular Structure THEOCHEM, October 2005, Elsevier

    Professor Rifaat Hassan Hilal

  29. Theoretical investigation of the proton affinities of benzazoles in the gas phase and in solution

    Article • International Journal of Quantum Chemistry, January 2005, Wiley

    Professor Rifaat Hassan Hilal

  30. DFT investigation of sites of protonation of antitumor of 2‐(4‐aminophenyl)benzazoles in the gas phase and in solution

    Article • International Journal of Quantum Chemistry, January 2005, Wiley

    Professor Rifaat Hassan Hilal

  31. Electronic structure of orotic acid I. Geometry, conformational preference and tautomerism

    Article • Journal of Molecular Structure THEOCHEM, October 2004, Elsevier

    Professor Rifaat Hassan Hilal

  32. Electronic structure of some adenosine receptor antagonists. III. Quantitative investigation of the electronic absorption spectra of alkyl xanthines

    Article • Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy, July 2002, Elsevier

    Professor Rifaat Hassan Hilal

  33. ChemInform Abstract: Electronic Structure of Some Adenosine Receptor Antagonists. VQSAR Investigation.

    Article • ChemInform, June 2002, Wiley

    Professor Rifaat Hassan Hilal

  34. Electronic structure of some adenosine receptor antagonists: I. Equilibrium geometries, charge density distributions, and substituent effects

    Article • International Journal of Quantum Chemistry, March 2002, Wiley

    Professor Rifaat Hassan Hilal

  35. Equilibrium geometry and gas‐phase proton affinity of 2‐thiouracil derivatives

    Article • International Journal of Quantum Chemistry, March 2002, Wiley

    Professor Rifaat Hassan Hilal

  36. ChemInform Abstract: Regioselectivity in the Reactions of Bis‐hydrazonoyl Halides with Pyrimidine‐2‐thiones.

    Article • ChemInform, October 2001, Wiley

    Professor Rifaat Hassan Hilal

  37. Regioselectivity in the Reactions of Bis-hydrazonoyl Halides with Pyrimidine-2-thiones

    Article • Monatshefte für Chemie - Chemical Monthly, June 2001, Springer Science + Business Media

    Professor Rifaat Hassan Hilal

  38. A theoretical and experimental investigation of the electronic spectra and tautomerization of nucleobases

    Article • Biophysical Chemistry, August 1995, Elsevier

    Professor Rifaat Hassan Hilal, Prof. Dr. Abdullah M. Asiri

  39. A Molecular Orbital Treatment of the Electronic Structure & Spectra Of Aryl Nitrones

    Article • Journal of King Abdulaziz University-Science, January 1995, King Abdulaziz University Scientific Publishing Centre

    Dr Saadullah Aziz, Professor Rifaat Hassan Hilal

  40. Electronic Structure and Spectra of Some Carbamates INDO/S‐CI Treatment

    Article • Berichte der Bunsengesellschaft für physikalische Chemie, February 1991, Wiley

    Professor Rifaat Hassan Hilal

  41. On the Electronic Structure of Azolides. Part II: Electronic Absorption Spectra of N-Acylimidazoles. A MO Approach to Cross- and Linear Conjugation

    Article • Applied Spectroscopy, May 1986, SAGE Publications

    Professor Rifaat Hassan Hilal

  42. On the electronic structure of transition metal complexes. I. An INDO‐MO investigation of some octahedral complex ions

    Article • International Journal of Quantum Chemistry, December 1985, Wiley

    Professor Rifaat Hassan Hilal

  43. On the electronic structure of transition‐metal complexes II. Bonding characteristics in titanium chloride systems

    Article • International Journal of Quantum Chemistry, December 1985, Wiley

    Professor Rifaat Hassan Hilal

  44. A comparative quantum chemical study of methyl acetate and S-methyl thioacetate Toward an understanding of the biochemical reactivity of esters of coenzyme A

    Article • Biophysical Chemistry, August 1985, Elsevier

    Professor Rifaat Hassan Hilal

  45. Electronic structure of the peptide linkage. II. A molecular orbital treatment of the electronic spectra of benzohydroxamic acids

    Article • International Journal of Quantum Chemistry, February 1985, Wiley

    Professor Rifaat Hassan Hilal

  46. Electronic structure of the peptide linkage. I. Equilibrium geometry and electronic properties of formhydroxamic acid

    Article • International Journal of Quantum Chemistry, August 1984, Wiley

    Professor Rifaat Hassan Hilal

  47. The regioselectivity in the formation of pyrazolines and pyrazoles from nitrile imines

    Article • Journal of Heterocyclic Chemistry, July 1984, Wiley

    Professor Rifaat Hassan Hilal

  48. Thermal dissociation of 1,2‐dioxethane. III. Localized molecular‐orbital study

    Article • International Journal of Quantum Chemistry, May 1981, Wiley

    Professor Rifaat Hassan Hilal

  49. Thermal dissociation of 1,2‐dioxethane. II. Quantum topology of the charge distributions

    Article • International Journal of Quantum Chemistry, May 1981, Wiley

    Professor Rifaat Hassan Hilal

  50. Thermal dissociation of 1,2‐dioxethane. I. Charge density distribution along the reaction path and in different HF solutions

    Article • International Journal of Quantum Chemistry, May 1981, Wiley

    Professor Rifaat Hassan Hilal

  51. Molecular orbital treatment of phenylfurans and bifurans

    Article • International Journal of Quantum Chemistry, March 1981, Wiley

    Professor Rifaat Hassan Hilal

  52. Localized molecular orbitals and chemical binding in five‐membered heterocycles. II

    Article • Journal of Computational Chemistry, December 1980, Wiley

    Professor Rifaat Hassan Hilal

  53. Closed‐shell SCF–CIMO treatment of all‐reactive electrons in complex heteroorganic molecules

    Article • International Journal of Quantum Chemistry, January 1979, Wiley

    Professor Rifaat Hassan Hilal

  54. A Molecular Orbital Treatment of the Electronic Structure and Spectra of Tautomeric Rhodanines

    Article • Applied Spectroscopy, November 1978, SAGE Publications

    Professor Rifaat Hassan Hilal

  55. Hetero-atom Effect on the Benzene-Prismane and Related Reactions Perturbation Density Matrix of Intramolecular Cycloadditions

    Article • Bulletin of the Chemical Society of Japan, September 1978, The Chemical Society of Japan

    Professor Rifaat Hassan Hilal