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FREQUENCES DE VIBRATIONS ET EGALISATION DES LIAISONS DANS LE POLYACETYLENE (CH)_XBELINSKIJ AE; MISURKIN IA; OVCHINNIKOV AA et al.1982; TEOR. EKSP. HIM.; ISSN 0497-2627; UKR; DA. 1982; VOL. 18; NO 4; PP. 403-408; BIBL. 14 REF.Article

A combined density functional and intrinsic reaction coordinate study on the ground state energy surface of H₂COLIQUN DENG; ZIEGLER, T; LIANGYOU FAN et al.The Journal of chemical physics. 1993, Vol 99, Num 5, pp 3823-3835, issn 0021-9606Article

Accurate ab initio quartic force fields for the ions HCO⁺ and HOC⁺MARTIN, J. M. L; TAYLOR, P. R; LEE, T. J et al.The Journal of chemical physics. 1993, Vol 99, Num 1, pp 286-292, issn 0021-9606Article

An evaluation of AM1 calculated vibrational frequenciesHEALY, E. F; HOLDER, A.Journal of molecular structure. Theochem. 1993, Vol 281, Num 2-3, pp 141-156, issn 0166-1280Article

Chemical applications of density functional theory : F₃^- anion dissociation (F₃^-→F₂+F^-)SOSA, C; CHENGTEH LEE; FITZGERALD, G et al.Chemical physics letters. 1993, Vol 211, Num 2-3, pp 265-271, issn 0009-2614Article

Harmonic and molecular dynamics of n-octane. Comparison between the AMBER and SPASIBA force fieldsDERREUMAUX, P; VERGOTEN, G.Journal of molecular structure. 1993, Vol 295, pp 233-244, issn 0022-2860Article

Relativistic effects on the bonding and properties of the hydrides of platinumDYALL, K. G.The Journal of chemical physics. 1993, Vol 98, Num 12, pp 9678-9686, issn 0021-9606Article

Structures and vibrational frequencies of FOOF and FONO using density functional theoryAMOS, R. D; MURRAY, C. W; HANDY, N. C et al.Chemical physics letters. 1993, Vol 202, Num 6, pp 489-494, issn 0009-2614Article

The tetramer of borane and its heavier valence-isoelectronic analogs : M₄H₁₂ with M=B, Al, and GaMINGZUO SHEN; CONGXIN LIANG; SCHAEFER, H. F et al.Chemical physics. 1993, Vol 171, Num 3, pp 325-345, issn 0301-0104Article

Vibrational relaxation in simple fluids : comparison of theory and simulationTUCKERMAN, M; BERNE, B. J.The Journal of chemical physics. 1993, Vol 98, Num 9, pp 7301-7318, issn 0021-9606Article

a theoretical investigation of the geometries, vibrational frequencies, and binding energies of several alkali halide dimersDICKEY, R. P; MAURICE, D; CAVE, R. J et al.The Journal of chemical physics. 1993, Vol 98, Num 3, pp 2182-2190, issn 0021-9606Article

Ab initio study of the chlorine nitrate protonation reactions : implications for loss of ClONO₂ in the stratosphereLEE, T. J; RICE, J. E.Journal of physical chemistry (1952). 1993, Vol 97, Num 25, pp 6637-6644, issn 0022-3654Article

Ab initio study of the water-formaldehyde complexTAE-KYU HA; MAKAREWICZ, J; BAUDER, A et al.Journal of physical chemistry (1952). 1993, Vol 97, Num 44, pp 11415-11419, issn 0022-3654Article

Cyanovinylidene : an observable unsaturated carbene and a possible interstellar moleculeCHING-HAN HU; SCHAEFER, H. F.Journal of physical chemistry (1952). 1993, Vol 97, Num 41, pp 10681-10686, issn 0022-3654Article

In-situ FT-IRAS study of the hydrogenation of CO on Ru(001) : potassium-promoted synthesis of formateWEISEL, M. D; ROBBINS, J. L; HOFFMANN, F. M et al.Journal of physical chemistry (1952). 1993, Vol 97, Num 37, pp 9441-9450, issn 0022-3654Article

Matrix-isolated binary and ternary complexes formed in photochemical decomposition of formic acid anhydrideLUNDELL, J; RÄSÄNEN, M.Journal of physical chemistry (1952). 1993, Vol 97, Num 38, pp 9657-9663, issn 0022-3654Article

Contribution à l'étude de l'échange de Charge N⁺/N₂ en piège de Paul = Contribution to the study of the N⁺/N₂ charge exchange reaction in a Paul trapRebatel, Isabelle; Vedel, Fernande.1993, 151 p.Thesis

A principal component analysis of the methyl fluoride polar tensorsSUTO, E; MARTINS, H. P; BRUNS, R. E et al.Journal of molecular structure. Theochem. 1993, Vol 282, Num 1-2, pp 81-89, issn 0166-1280Article

Ab initio molecular orbital conformational analysis of prototypical organic systems. I: Ethylene glycol and 1,2-dimethoxyethaneMURCKO, M. A; DIPAOLA, R. A.Journal of the American Chemical Society. 1992, Vol 114, Num 25, pp 10010-10018, issn 0002-7863Article

Molecular structure of mono- and dicarbonyls of rhodium and palladiumPAPAI, I; GOURSOT, A; ST-AMANT, A et al.Theoretica chimica acta. 1992, Vol 84, Num 3, pp 217-235, issn 0040-5744Article

Structure and relative stability of halogenated carbocations : the C₂H₄X⁺ and C₄H₈X⁺ (X = F, Cl, Br) cationsREYNOLDS, C. H.Journal of the American Chemical Society. 1992, Vol 114, Num 22, pp 8676-8682, issn 0002-7863Article

Caractérisation et modèle structural de la solution solide (1-x)PbO-xTiO₂ (x≤0.08) = Caracterisation and structural model of the solid solution (1-x)PbO-xTiO₂ (x≤0.08)MOREAU, J; BOHER, P; GARNIER, P et al.Materials research bulletin. 1989, Vol 24, Num 10, pp 1241-1249, issn 0025-5408Article

Phase transformation at 240K in YBa₂Cu₃O_7-x by measurements of elastic energy dissipation and modulus and its possible relation with the enhancement of T_c above 100 KCANNELLI, G; CANTELLI, R; CORDERO, F et al.Europhysics letters (Print). 1988, Vol 6, Num 3, pp 271-276, issn 0295-5075Article

Etude théorique par calculs ab initio de l'adsorption des molécules H₂, N₂ et O₂ dans la zéolithe NaA = Theoretical study by ab initio calculations of the adsorption of H₂, N₂ and O₂ molecules in the NaA zeoliteKoubi, Laure; Cohen De Lara, E.1996, 164 p.Thesis