kw.\*:("Méthode Hückel généralisée")
Results 1 to 25 of 683
Selection :
Absolute hardness: companion parameter to absolute electronegativityPARR, R. G; PEARSON, R. G.Journal of the American Chemical Society. 1983, Vol 105, Num 26, pp 7512-7516, issn 0002-7863Article
ANALYSE CONFORMATIONNELLE THEORIQUE DE DESOXYRIBONUCLEOTIDES A BASES PURIQUES DANS LA CONFIGURATION C2' ENDO DU SUCRECORNILLON R; LESPINASSE JN; BROCH H et al.1975; STUD. BIOPHYS.; ALLEM.; DA. 1975; VOL. 48; NO 2; PP. 139-143; ABS. RUSSE; BIBL. 16REFArticle
Comparison of the activation of small covalent molecules by transition dimetals and monometals: a theoretical semi-empirical studyCHAQUIN, P; SEVIN, A; YU, H. T et al.Journal of molecular structure. 1985, Vol 121, pp 121-131, issn 0022-2860Article
A hypothetical metallic allotrope of carbonHOFFMANN, R; HUGHBANKS, T; KERTESZ, M et al.Journal of the American Chemical Society. 1983, Vol 105, Num 14, pp 4831-4832, issn 0002-7863Article
ON THE ELECTRONIC STRUCTURE AND ODOURS OF ESTERS OF THE ISOTHIOCYANIC ACIDLINDNER P; MARTENSSON O.1975; J. THEOR. BIOL.; G.B.; DA. 1975; VOL. 49; NO 2; PP. 377-383; BIBL. 13REFArticle
Molecular orbital calculations relevant to the hyper-closo vs. iso-closo controversy in metallaboranesJOHNSTON, R. L; MINGOS, D. M. P.Inorganic chemistry (Print). 1986, Vol 25, Num 18, pp 3321-3323, issn 0020-1669Article
Estimation of magnitude of magnetic interactions in organic conductorsKATSUHARA, M; MORI, T.Synthetic metals. 2003, Vol 133-34, pp 573-575, issn 0379-6779, 3 p.Conference Paper
On the band structure of Möbius polymersPOLANSKY, O. E.Zeitschrift für Naturforschung. Teil A : Physik, physikalische Chemie, Kosmophysik. 1983, Vol 38, Num 8, pp 909-915, issn 0340-4811Article
Effect of the size of the supercell on the stability of the hydrogen pairs in YHxKOUDOU, C; MINOT, C; DEMANGEAT, C et al.Europhysics letters (Print). 1990, Vol 13, Num 3, pp 263-266, issn 0295-5075Article
Electronic structure of ferricytochrome c and associated hyperfine interactionsMISHRA, K. C; MISHRA, S. K; DAS, T. P et al.Journal of the American Chemical Society. 1983, Vol 105, Num 26, pp 7729-7735, issn 0002-7863Article
MOLECULAR ORBITAL CALCULATIONS ON ATP & ADP. II. A COMPARISON OF THE ROLE OF EXTERNAL CATIONS (MG2+, CA2+, NA+)KOTHEKAR V; MISHRA RK.1974; INDIAN J. BIOCHEM. BIOPHYS.; INDIA; DA. 1974; VOL. 2; NO 3; PP. 259-262; BIBL. 24REFArticle
ITERATIVE EXTENDED HUCKEL CALCULATION ON HEXAGONAL BORON NITRIDEZUNGER A.1972; SOLID STATE COMMUNIC.; G.B.; DA. 1972; VOL. 11; NO 12; PP. 1727-1730; ABS. FR.; BIBL. 17 REF.Serial Issue
La méthode Hückel étendue. Comment s'en servir à bon escient = The extended Hückel method : how to use it properlyEISENSTEIN, O.L' Actualité chimique (Paris. 1973). 1996, Num 7, pp 5-9, issn 0151-9093Conference Paper
The mechanism of methane formation from the reaction between graphite and hydrogenPAN, Z. J; YANG, R. T.Journal of catalysis (Print). 1990, Vol 123, Num 1, pp 206-214, issn 0021-9517, 9 p.Article
Electron-transfer reactions in proteins : a calculation of electronic couplingSIDDARTH, P; MARCUS, R. A.Journal of physical chemistry (1952). 1990, Vol 94, Num 22, pp 8430-8434, issn 0022-3654Article
Graphite as an aromatic systemMINOT, C.Journal of physical chemistry (1952). 1987, Vol 91, Num 25, pp 6380-6385, issn 0022-3654Article
Charge iterative relativistic extended Hückel theory and its application to the digermene, distannene and diplumbene systemsGLEGHORN, J. T; HAMMOND, N. D. A.Chemical physics letters. 1984, Vol 105, Num 6, pp 621-624, issn 0009-2614Article
Relative shift of ligand versus metal orbitalsCALZAFERRI, G; FORSS, L.Chemical physics letters. 1984, Vol 103, Num 4, pp 296-301, issn 0009-2614Article
Quantum-chemical modeling of boron and noble gas dopants in siliconARONOWITZ, S.Journal of applied physics. 1983, Vol 54, Num 7, pp 3930-3934, issn 0021-8979Article
Adsorption and diffusion mechanisms of Pb on Si(111)-(7 x 7) in the initial stages of Pb chemisorptionSONNET, P; STAUFFER, L; MINOT, C et al.Surface science. 1998, Vol 407, Num 1-3, pp 121-132, issn 0039-6028Article
Quantum chemical study of small palladium clustersEFREMENKO, I; SHEINTUCH, M.Surface science. 1998, Vol 414, Num 1-2, pp 148-158, issn 0039-6028Article
Premières étapes de la chimisorption de l'hydrogène atomique sur les surfaces Pd(111) et Si(111) 7X7 = First stages of atomic hydrogen chemisorption on Pd(111) and Si(111) 7x7 surfacesEzzehar, Hafid; Stauffer, L.1995, 110 p.Thesis
Extended-Hückel parameters for third-row transition metals. I: VOIP parametersJOSTES, R.Theoretica chimica acta. 1988, Vol 74, Num 3, pp 229-235, issn 0040-5744Article
On the imaging mechanism of monatomic steps in graphiteATAMNY, F; FÄSSLER, T. F; BAIKER, A et al.Applied physics. A, Materials science & processing (Print). 2000, Vol 71, Num 4, pp 441-447, issn 0947-8396Article
A chemical approach to the orbitals of organic polymersHOFFMANN, R; JANIAK, C; KOLLMAR, C et al.Macromolecules. 1991, Vol 24, Num 13, pp 3725-3746, issn 0024-9297, 22 p.Article