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Laboratoire de Chimie Théorique et Modélisation

img_1119969137292 2008


img_1116529483919  ‘Electronic states of the Ultramarine chromophore S3-‘
      R.Linguerri,N.Komiha,J.Fabian,P.Rosmus
Z.Phys.chem.,222(1),2008,163-176

img_1116529483919  ‘Electronic states of BP,BP+,BP-,B2P2, B2P2-and B2P2+’
      R.Linguerri,N.Komiha,R.Oswald,A.Mitrushenkov,P.Rosmus
Chem.Phys. 346(2008) 1-7

img_1116529483919 Research Article ‘First principle computations of rotational-vibrational transition probabilities’
   P.Rosmus,R.Linguerri, N.Komiha
Molecular Physics 106(16-18) ,(2008),2001-2009

img_1119969137292 2009


 img_1116529483919 Relationship between antioxidant acidity of several flavonols and their molecular properties
E.H. Anouar, K. Marakchi, N. Komiha*, OK. Kabbaj, Z. Dhaouadi, S. Lahmar
Phys. Chem. News 45 (2009) 107-113 PCN 107

img_1116529483919 ‘Erratum: Dipole moments and orientation polarizabilities of diatomic molecular ions for precision atomic mass measurement ‘
Michelle Cheng, John M. Brown, Pavel Rosmus, Roberto Linguerri, Najia Komiha, and Edmund G. Myers
Physical Review A 79, 059903(E) (2009),

img_1116529483919 ‘DFT study of the reaction of quercetin with center dot O(2)(-) and center dot OH radicals
 Dhaouadi Z.; Nsangou M.; Garrab N.;K.Marakchi et al.
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM  Volume: 904   Issue: 1-3   Pages: 35-42 – 2009

img_1116529483919 Free Radical Scavenging Properties of Guaiacol Oligomers: A Combined Experimental and Quantum Study of the Guaiacyl-Moiety Role
E. Anouar, C. A. Calliste, P. Kosˇinova´, F. Di Meo, J. L. Duroux, Y. Champavier, K. Marakchi, and P. Trouillas
J. Phys. Chem. A 2009, 113, 13881–13891

img_1116529483919 Synthèse et Etude Spectroscopique de Nouveaux Complexes Métalliques Polyn
ucléaires du 3,4’-Bi-1,2,4-Triazole avec de Gros AnionsL. Guennoun, D. Karra, A. El Hajji, F. Guédira, O.K. Kabbaj, L. Rghioui, S. Zaydoun
J. Mar. Chim. Hétérocycl. 8 (2009) 10.

img_1119969137292 2010


img_1116529483919 ‘Study of the inhibition of the corrosion of copper and zinc in HNO3 solution by electrochemical technique and quantum chemical calculations’
M. Mihit, K. Laarej, H. Abou El Makarim, L. Bazzi, R. Salghi, B. Hammouti
Arabian Journal of Chemistry, Volume 3, Issue 1, January 2010, Pages 55-60

img_1116529483919 Theoretical Study Of THE Mechanism of The 1,3-Dipolar Cycloaddition Of Methyl -3-luoro-3- Trifluoromethyl prop-2-Enoate with Pyrroline -1-Oxide
K. Marakchi, H. Abou El Makarim, O. K. Kabbaj, N. Komiha
Phys. Chem. News 52 (2010) 128-136

img_1116529483919 ‘ON THE FORMATION OF S2O AT LOW ENERGIES: AN AB-INITIO STUDY’
Isabelle Navizet, Najia Komiha , Roberto Linguerri, Gilberte Chambaud and Pavel Rosmus
Chemical Physics Letters, Volume 500, Issues 4-6, 19 November 2010, Pages 207-210

img_1119969137292 2011


img_1116529483919 Molecular geometry and vibrational studies of 3,5-diamino-1,2,4-triazole using quantum chemical calculations and FT-IR and FT-Raman spectroscopies
L. Guennoun, J. El jastimi, F. Guédira, K. Marakchi, O.K. Kabbaj, A. El Hajji, S. Zaydoun
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, Volume 78, Issue 1, January 2011, Pages 347-353

img_1116529483919'Modélisation et simulation quantiques en chimie : une expérience Marocaine' Actes de la session plénière de l'Académie Hassan II des Sciences et Techniques. Mars 2011.

img_1116529483919'Solvation effects and stabilization of multicharged ions: a case study of Arm BeOq+ complexes'
M.Hochlaf, R.Linguerri, N.Komiha. Accepted for publication in PCCP(2012)

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