| Year |
Citation |
Score |
| 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. |
0.575 |
|
| 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. |
0.512 |
|
| 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. |
0.538 |
|
| 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. |
0.535 |
|
| 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. |
0.556 |
|
| 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 |
0.597 |
|
| 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 |
0.553 |
|
| 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. |
0.577 |
|
| 1991 |
Kassab E, Seiti K, Allavena M. Theoretical determination of relative acidity in zeolite (Faujasite) Journal of Physical Chemistry. 95: 9425-9431. |
0.54 |
|
| 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 |
0.577 |
|
| 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 |
0.527 |
|
| 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. |
0.557 |
|
| 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 |
0.529 |
|
| 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 |
0.494 |
|
| Low-probability matches (unlikely to be authored by this person) |
| 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 |
0.277 |
|
| 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 |
0.234 |
|
| 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 |
0.229 |
|
| 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 |
0.209 |
|
| 1962 |
Bratož S, Allavena M. Electronic calculation on NH3. Harmonic force constants, infrared and ultraviolet spectra The Journal of Chemical Physics. 37: 2138-2143. |
0.201 |
|
| 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. |
0.191 |
|
| 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. |
0.19 |
|
| 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 |
0.183 |
|
| 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. |
0.183 |
|
| 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. |
0.168 |
|
| 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 |
0.151 |
|
| 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 |
0.149 |
|
| 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 |
0.148 |
|
| 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 |
0.146 |
|
| 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. |
0.144 |
|
| 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 |
0.132 |
|
| 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 |
0.128 |
|
| 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 |
0.125 |
|
| 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. |
0.122 |
|
| 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 |
0.119 |
|
| 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. |
0.116 |
|
| 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 |
0.116 |
|
| 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. |
0.116 |
|
| 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. |
0.113 |
|
| 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 |
0.105 |
|
| 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 |
0.105 |
|
| 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. |
0.103 |
|
| 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 |
0.099 |
|
| 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 |
0.097 |
|
| 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. |
0.092 |
|
| 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. |
0.091 |
|
| 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 |
0.091 |
|
| 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 |
0.087 |
|
| 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. |
0.083 |
|
| 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. |
0.081 |
|
| 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 |
0.062 |
|
| 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. |
0.055 |
|
| 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 |
0.026 |
|
| 1998 |
Jaumain H, Clapson D, Allavéna MC, Allaouchiche B. [Pharmacokinetics of anti-infective agents in continuous hemofiltration]. Presse MéDicale (Paris, France : 1983). 27: 1536-44. PMID 9810313 |
0.01 |
|
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