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kw.\*:("Método Huckel generalizado")

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Results 1 to 25 of 556

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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

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

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

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

A simple approach for the evaluation of local aromaticitiesMOYANO, A; PANIAGUA, J.-C.Journal of organic chemistry. 1991, Vol 56, Num 5, pp 1858-1866, issn 0022-3263Article

Contribution of higher-order electrostatic terms in Pitzer's methodTISHCHENKO, P. Y; BUNIN, V. M.Russian journal of physical chemistry. 1991, Vol 65, Num 2, pp 265-267, issn 0036-0244Article

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

Field modulation in bilayer graphene band structureRAZA, Hassan; KAN, Edwin C.Journal of physics. Condensed matter (Print). 2009, Vol 21, Num 10, issn 0953-8984, 101202.1-101202.4Conference Paper

Structure électronique de clusters de métaux de transition moléculaires et de l'état solide = Electronic structure of molecular and solid state transition metal clustersGautier, Regis; Halet, Jean-François.1998, 185 p.Thesis

Collective modes of massive Dirac fermions in armchair graphene nanoribbonsANDERSEN, David R; RAZA, Hassan.Journal of physics. Condensed matter (Print). 2013, Vol 25, Num 4, issn 0953-8984, 045303.1-045303.5Article

Circuit resonance energy : A key quantity that links energetic and magnetic criteria of aromaticityAIHARA, Jun-Ichi.Journal of the American Chemical Society. 2006, Vol 128, Num 9, pp 2873-2879, issn 0002-7863, 7 p.Article

Novel water overlayer growth on Pd(111) characterized with scanning tunneling microscopy and density functional theoryCERDA, J; MICHAELIDES, A; BOCQUET, M.-L et al.Physical review letters. 2004, Vol 93, Num 11, pp 116101.1-116101.4, issn 0031-9007Article

A proposed mechanism for olefin polymerization, 2a. EHMO and MM2 studyLUJAN FERREIRA, Maria.Macromolecular theory and simulations. 2002, Vol 11, Num 3, pp 267-286, issn 1022-1344Article

A comparative study of ordered and disordered distribution of defects in polyazine derivativesDEL NERO, J; LAKS, B.Synthetic metals. 1997, Vol 84, Num 1-3, pp 423-424, issn 0379-6779Conference Paper

Effect of bipolaron type of defect on the polyacetylene-polycarbonitrile copolymerDEL NERO, J; LAKS, B.Synthetic metals. 1997, Vol 84, Num 1-3, pp 869-870, issn 0379-6779Conference Paper

Tetrahedral clusters of GaMo4S8-type compounds : a metal bonding analysisLE BEUZE, A; LOIRAT, H; ZERROUKI, M. C et al.Journal of solid state chemistry (Print). 1995, Vol 120, Num 1, pp 80-89, issn 0022-4596Article

Paired interacting orbitals (PIO) study on the formation of the active site in Ziegler catalyst systemSHIGA, A; KAWAMURA-KURIBAYASHI, H; SASAKI, T et al.Journal of molecular catalysis. 1994, Vol 87, Num 2-3, pp 243-261, issn 0304-5102Article

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