Marcel Allavena, Ph.D. - Publications

Chemistry Université Pierre et Marie Curie/CNRS 
Theoretical Chemistry

52 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2001 Savin A, Colonna F, Allavena M. Analysis of the linear response function along the adiabatic connection from the Kohn-Sham to the correlated system Journal of Chemical Physics. 115: 6827-6833. DOI: 10.1063/1.1405011  1
1999 Langlet J, Caillet J, Allavena M, Raducu V, Gauthier-Roy B, Dahoo R, Abouaf-Marguin L. Modelling of some structural and vibrational properties of CO : CO2 complexes in gas phase and embedded in solid argon Journal of Molecular Structure. 484: 145-159. DOI: 10.1016/S0022-2860(98)00911-9  1
1999 Kassab E, Jessri H, Allavena M, White D. Ab Initio Calculations of Carbonyl Adsorption Complexes at Zeolitic Brönsted Sites Simulated by Model Clusters: Role of Modeling Journal of Physical Chemistry A. 103: 2766-2774.  1
1998 Langlet J, Caillet J, Allavena M. Molecular mechanics investigation of weak complexes: The case of CO:H2O Journal of Molecular Structure. 450: 69-78. DOI: 10.1016/S0022-2860(98)00414-1  1
1998 Dzieko?ski P, Sokalski WA, Kassab E, Allavena M. Electrostatic nature of catalytic effects resulting from Si>Al substitutions in ZMS-5 zeolite Chemical Physics Letters. 288: 538-544.  1
1997 Nortier P, Borosy AP, Allavena M. Ab initio Hartree-Fock Study of Brønsted acidity at the surface of oxides Journal of Physical Chemistry B. 101: 1347-1354.  1
1996 Raducu V, Gauthier-Roy B, Dahoo R, Abouaf-Marguin L, Langlet J, Caillet J, Allavena M. Conformational dynamics of the CO:CO2 complex in argon matrices. I. Thermodynamical considerations derived from the observed kinetics Journal of Chemical Physics. 105: 10092-10098.  1
1996 Šepa J, Lee C, Gorte RJ, White D, Kassab E, Evleth EM, Jessri H, Allavena M. Carbonyl 13C shielding tensors and heats of adsorption of acetone adsorbed in silicalite and the 1:1 stoichiometric complex in H-ZSM-5 Journal of Physical Chemistry. 100: 18515-18523.  1
1996 Šepa J, Gorte RJ, White D, Kassab E, Allavena M. The 13C chemical shielding, 14N quadrupole and the dipolar tensors of the nitrile group in the hydrogen-bonded acetonitrile-H-ZSM-5 adsorption complex Chemical Physics Letters. 262: 321-328.  1
1996 Evleth EM, Kassab E, Jessri H, Allavena M, Montero L, Sierra LR. Calculation of the reaction of ethylene, propene, and acetylene on zeolite models Journal of Physical Chemistry. 100: 11368-11374.  1
1994 Allavena M, Kassab E, Evleth E. Proton transfer in zeolites: a summary of recent ab initio calculations Journal of Molecular Structure. 325: 85-93. DOI: 10.1016/0022-2860(94)80022-7  1
1994 Borosy AP, Silvi B, Allavena M, Nortier P. Structure and bonding of bulk and surface θ-alumina from periodic Hartree-Fock calculations Journal of Physical Chemistry. 98: 13189-13194.  1
1993 Allavena M, Kassab E. Molecular interactions in solid state and quantum chemistry: A model problem, the proton transfer in zeolites Solid State Ionics. 61: 33-39. DOI: 10.1016/0167-2738(93)90331-V  1
1993 Kassab E, Fouquet J, Allavena M, Evleth EM. Ab initio study of proton-transfer surfaces in zeolite models Journal of Physical Chemistry. 97: 9034-9039.  1
1991 Kassab E, Seiti K, Allavena M. Theoretical determination of relative acidity in zeolite (Faujasite) Journal of Physical Chemistry. 95: 9425-9431.  1
1990 Allavena M, Seiti K, Kassab E, Ferenczy G, Ángyán JG. Quantum-chemical model calculations on the acidic site of zeolites including Madelung-potential effects Chemical Physics Letters. 168: 461-467. DOI: 10.1016/0009-2614(90)85144-2  1
1989 Nizam M, Allavena M, Bouteiller Y, Suits BH, White D. NMR chemical shifts and the electronic structure of lead in lead halides Journal of Magnetic Resonance (1969). 82: 441-453. DOI: 10.1016/0022-2364(89)90208-4  1
1988 Hamou-Tahra ZD, Kassab E, Allavena M, Evleth EM. Theoretical characterization of the intrinsic barrier for cationic SN2 methyl transfer between oxygen centers Chemical Physics Letters. 150: 86-91. DOI: 10.1016/0009-2614(88)80401-9  1
1988 Kassab E, Seiti K, Allavena M. Determination of structure and acidity scales in zeolite systems by ab initio and pseudopotential calculations Journal of Physical Chemistry. 92: 6705-6709.  1
1987 Nizam M, Bouteiller Y, Allavena M. Determination of structural and vibrational properties of some lead compounds by pseudo-potential methods Journal of Molecular Structure. 159: 365-370. DOI: 10.1016/0022-2860(87)80055-8  1
1986 Mijoule C, Allavena M, Leclercq JM, Bouteiller Y. Theoretical vibrational study of the symmetric νOH and νO...O stretching modes of the formic acid dimer in the gas phase Chemical Physics. 109: 207-213. DOI: 10.1016/0301-0104(86)87052-5  1
1986 Silvi B, Allavena M. Properties of monomers in dimers, an analysis of dimerization effect: Ab initio calculations on HClN2 and HClCO2 complexes Journal of Molecular Structure: Theochem. 135: 225-233. DOI: 10.1016/0166-1280(86)80060-4  1
1986 Allavena M, Seiti K. Indirect dephasing model and librovibrational spectra of diatomics trapped in rare gas matrices. Application to the case of CO/Ar The Journal of Chemical Physics. 85: 4614-4621.  1
1985 Cao HZ, Allavena M, Tapia O, Evleth EM. Theoretical analysis of proton transfers in symmetric and asymmetric systems Journal of Physical Chemistry. 89: 1581-1592.  1
1984 Potier A, Leclercq JM, Allavena M. SCF-LCGO calculations of the nonrigid structure of dioxonium ion. A basis for a structural analysis of H5O2 + in crystals Journal of Physical Chemistry. 88: 1125-1130.  1
1983 Cao HZ, Allavena M, Tapia O, Evleth EM. Model calculation of the intrinsic barrier for proton transfer in a carbon acid Chemical Physics Letters. 96: 458-463. DOI: 10.1016/0009-2614(83)80731-3  1
1983 Bouteiller Y, Allavena M, Leclercq JM. Cubic and quartic force constants of some stretching and out-of-plane bending modes of the FH...OH2 complex: A three-dimensional hypersurface analysis Chemical Physics Letters. 99: 432-436. DOI: 10.1016/0009-2614(83)80168-7  1
1983 Obriot J, Fondère F, Marteau P, Allavena M. An experimental and theoretical investigation of the far-infrared spectra of HCl and HBr crystals under pressure at 4.2 K The Journal of Chemical Physics. 79: 33-42.  1
1983 Leclercq JM, Allavena M, Bouteiller Y. On the basis set superposition error in potential surface investigations. I. Hydrogen-bonded complexes with standard basis set functions The Journal of Chemical Physics. 78: 4606-4611.  1
1982 Allavena M, Silvi B, Cipriani J. The in-equivalence of the HCl molecules in (HCl)2: An SCF ab initio calculation The Journal of Chemical Physics. 76: 4573-4577. DOI: 10.1063/1.443535  1
1982 Allavena M, Chakroun H, White D. Role of phonon coupling in the broadening of rotational lines of diatomics trapped in rare gas matrices. A model calculation for HCl in Ar The Journal of Chemical Physics. 77: 1757-1766.  1
1982 Ángyán J, Allavena M, Picard M, Potier A, Tapia O. A SCRF-CNDO/2 study on proton conductivity mechanisms in hydronium perchlorate. Towards a quantum chemical representation of defects and impurities in crystals The Journal of Chemical Physics. 77: 4723-4733.  1
1981 Bouteiller Y, Allavena M, Leclercq JM. Stretching force constants and derivatives of the dipole moment of the F-HNCH hydrogen-bonded complex. Preliminary results at the SCF level Chemical Physics Letters. 84: 91-93. DOI: 10.1016/0009-2614(81)85375-4  1
1981 Bouteiller Y, Allavena M, Leclercq JM. Study of correlation effects on stretching force constants of the hydrogen-bonded complex F-H·OH2 Chemical Physics Letters. 84: 361-364. DOI: 10.1016/0009-2614(81)80364-8  1
1981 Allavena M, Blaisten-Barojas E, Silvi B. LCAO-MO-SCF calculation of the metal-oxygen bonding in the M 2O2 series: M = Li, Na, and K The Journal of Chemical Physics. 75: 787-792.  1
1981 Fondère F, Obriot J, Marteau P, Allavena M, Chakroun H. Far infrared spectroscopy and empirical intermolecular potential for α- And γ-N2 under pressure The Journal of Chemical Physics. 74: 2675-2685.  1
1980 Bouteiller Y, Allavena M, Leclercq JM. Cubic force constants of the FH⋯OH2 and FH⋯O(CH3)2hydrogen-bonded complexes. An analyses of computed Ab initio SCF values Chemical Physics Letters. 69: 521-524. DOI: 10.1016/0009-2614(80)85118-9  1
1980 Bouteiller Y, Allavena M, Leclercq JM. Theoretical electronic plus vibrational investigation of some hydrogen-bonded complexes. I. Stretching cubic and quartic force constants of FH⋯OH2 The Journal of Chemical Physics. 73: 2851-2857.  1
1978 Tapia O, Allavena M, Larzillière M. An ab-initio study of the molecular structure and properties of HPO Chemical Physics Letters. 56: 25-27. DOI: 10.1016/0009-2614(78)80177-8  1
1976 Blaisten-Barojas E, Allavena M. IR absorption spectrum of molecules trapped in matrices. I. the libron-phonon coupling in 1D Journal of Physics C: Solid State Physics. 9: 3121-3139. DOI: 10.1088/0022-3719/9/16/018  1
1976 Kwun SI, Allavena M. Bending force constant of Gamma-ray irradiated NaNO2 Spectrochimica Acta Part a: Molecular Spectroscopy. 32: 871-876. DOI: 10.1016/0584-8539(76)80158-4  1
1976 White D, Katorski A, Allavena M. The perturbation expansion of the partition function; application to adsorption of the isotopic hydrogens Chemical Physics. 14: 159-164. DOI: 10.1016/0301-0104(76)80034-1  1
1976 Fournier M, Potier A, Allavena M. Acidity scale for strong Bronsted acids referred to their complexes with water and in the Gaseous phase - The residual index p (H...O) as an acidity gauge | Echelle d'acidité pour les acides forts de Bronsted en reference a leur complexe avec l'eau et en phase gazeuse - L'indice residuel p (H...O) en tant que jauge d'acidité Theoretica Chimica Acta. 42: 213-222. DOI: 10.1007/BF00574444  1
1976 Fournier M, Allavena M, Potier A. Semi-empirical calculations on the structure of the oxonium ion in various crystal sites and relative acidity scale Theoretica Chimica Acta. 42: 145-154. DOI: 10.1007/BF00547068  1
1975 Maillard D, Allavena M, Perchard JP. Spectres vibrationnels du dioxyde de soufre dans une matrice d'argon, d'azote et de xénon Spectrochimica Acta Part a: Molecular Spectroscopy. 31: 1523-1531. DOI: 10.1016/0584-8539(75)80210-8  1
1974 Allavena M, Le Clec'h E. A conformational study of the h3o+ ion by an MO-SCF ab initio calculation Journal of Molecular Structure. 22: 265-272. DOI: 10.1016/0022-2860(74)85153-7  1
1972 Allavena M, Besnainou S. Étude conformationnelle de la molécule MgF2 à l'aide de calculs a priori et semi-empiriques Journal of Molecular Structure. 11: 439-452. DOI: 10.1016/0022-2860(72)85009-9  1
1969 Calder V, Mann DE, Seshadri KS, Allavena M, White D. Geometry and vibrational spectra of alkaline-earth dihalides. II. CaF 2, SrF2, and BaF2 The Journal of Chemical Physics. 51: 2093-2099.  1
1969 Allavena M, Rysnik R, White D, Calder V, Mann DE. Infrared spectra and geometry of so2 isotopes in solid krypton matrices The Journal of Chemical Physics. 50: 3399-3410.  1
1966 Allavena M. Calcul des constantes de force de la molécule CH4 à l'aide des fonctions d'onde électroniques Theoretica Chimica Acta. 5: 21-28. DOI: 10.1007/BF00527421  1
1962 Bratož S, Allavena M. Electronic calculation on NH3. Harmonic force constants, infrared and ultraviolet spectra The Journal of Chemical Physics. 37: 2138-2143.  1
1960 Bratoå S, Daudel R, Roux M, Allavena M. Some recent results concerning the electronic density and the force constants of small molecules Reviews of Modern Physics. 32: 412-417. DOI: 10.1103/RevModPhys.32.412  1
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