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Marcel Allavena

Infrared Spectra and Geometry of SO2 Isotopes in Solid Krypton Matrices
1969 · M. Allavena, R. Rysnik, et al. · The Journal of Chemical Physics · 139
Geometry and Vibrational Spectra of Alkaline-Earth Dihalides. II. CaF2, SrF2, and BaF2
1969 · V. Calder, D. E. Mann, et al. · The Journal of Chemical Physics · 119
On the basis set superposition error in potential surface investigations. I. Hydrogen-bonded complexes with standard basis set functions
1983 · J. M. Leclercq, M. Allavena, et al. · The Journal of Chemical Physics · 62
Theoretical analysis of proton transfers in symmetric and asymmetric systems
1985 · H. Z. Cao, M. Allavena, et al. · The Journal of Physical Chemistry · 58
Ab initio study of proton-transfer surfaces in zeolite models
1993 · E. Kassab, J. Fouquet, et al. · The Journal of Physical Chemistry · 57
Quantum-chemical model calculations on the acidic site of zeolites including Madelung-potential effects
1990 · M. Allavena, K. Seiti, et al. · Chemical Physics Letters · 54
Calculation of the Reaction of Ethylene, Propene, and Acetylene on Zeolite Models
1996 · E. M. Evleth, E. Kassab, et al. · The Journal of Physical Chemistry · 53
Carbonyl 13 C Shielding Tensors and Heats of Adsorption of Acetone Adsorbed in Silicalite and the 1:1 Stoichiometric Complex in H−ZSM-5
1996 · Jelena Šepa, C. Lee, et al. · The Journal of Physical Chemistry · 49
The in-equivalence of the HCl molecules in (HCl)2: An SCF a b i n i t i o calculation
1982 · M. Allavena, Bernard Silvi, et al. · The Journal of Chemical Physics · 48
Spectres vibrationnels du dioxyde de soufre dans une matrice d'argon, d'azote et de xénon
1975 · D. Maillard, M. Allavena, et al. · Spectrochimica Acta Part A Molecular Spectroscopy · 45
Determination of structure and acidity scales in zeolite systems by ab initio and pseudopotential calculations
1988 · E. Kassab, K. Seiti, et al. · The Journal of Physical Chemistry · 44
Analysis of the linear response function along the adiabatic connection from the Kohn–Sham to the correlated system
2001 · Andreas Savin, François Colonna, et al. · The Journal of Chemical Physics · 42
Theoretical determination of relative acidity in zeolite (faujasite)
1991 · E. Kassab, K. Seiti, et al. · The Journal of Physical Chemistry · 40
A SCRF-CNDO/2 study on proton conductivity mechanisms in hydronium perchlorate. Towards a quantum chemical representation of defects and impurities in crystals
1982 · J. Ángyán, M. Allavena, et al. · The Journal of Chemical Physics · 36
Some Recent Results concerning the Electronic Density and the Force Constants of Small Molecules
1960 · S. Bratož, R. Daudel, et al. · Reviews of Modern Physics · 35
Theoretical vibrational study of the symmetric νOH and νO…O stretching modes of the formic acid dimer in the gas phase
1986 · C. Mijoule, M. Allavena, et al. · Chemical Physics · 34
Electronic Calculation on NH3. Harmonic Force Constants, Infrared and Ultraviolet Spectra
1962 · S. Bratož, M. Allavena · The Journal of Chemical Physics · 34
Ab Initio Hartree−Fock Study of Brønsted Acidity at the Surface of Oxides
1997 · P. Nortier, A. P. Borosy, et al. · The Journal of Physical Chemistry B · 32
Structure and Bonding of Bulk and Surface .theta.-Alumina from Periodic Hartree-Fock Calculations
1994 · A. P. Borosy, B. Silvi, et al. · The Journal of Physical Chemistry · 29
Theoretical electronic plus vibrational investigation of some hydrogen-bonded complexes. I. Stretching cubic and quartic force constants of FH⋅⋅⋅OH2
1980 · Y. Bouteiller, M. Allavena, et al. · The Journal of Chemical Physics · 27
Role of phonon coupling in the broadening of rotational lines of diatomics trapped in rare gas matrices. A model calculation for HCl in Ar
1982 · M. Allavena, H. Chakroun, et al. · The Journal of Chemical Physics · 22
The 13C chemical shielding, 14N quadropole and the dipolar tensors of the nitrile group in the hydrogen-bonded acetonitrile-H-ZSM-5 adsorption complex
1996 · Jelena Šepa, R.J. Gorte, et al. · Chemical Physics Letters · 19
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Model calculation of the intrinsic barrier for proton transfer in a carbon acid
1983 · H.Z. Cao, M. Allavena, et al. · Chemical Physics Letters · 19
Conformational dynamics of the CO:CO2 complex in argon matrices. I. Thermodynamical considerations derived from the observed kinetics
1996 · V. Raducu, B. Gauthier-Roy, et al. · The Journal of Chemical Physics · 18
Stretching force constants and derivatives of the dipole moment of the F-HNCH hydrogen-bonded complex. Preliminary results at the SCF level
1981 · Y. Bouteiller, M. Allavena, et al. · Chemical Physics Letters · 18
Works count: 70
Citation count: 1,447
H-index: 21
I10-index: 44
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