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

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

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 YH_xKOUDOU, 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

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

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

Les gaz rares dans les sites interstitiels du siliciumMUDRYJ, A. V; PUSHKARCHUK, A. L; TKACHEV, V. D et al.Fizika i tehnika poluprovodnikov. 1984, Vol 18, Num 9, pp 1676-1678, issn 0015-3222Article

A theoretical investigation of chain packing and electronic band structure of the rigid-rod polymer trans-poly (p-phenylene benzobisthiazole) in the crystalline stateBHAUMIK, D; MARK, J. E.Journal of polymer science. Polymer physics edition. 1983, Vol 21, Num 12, pp 2543-2549, issn 0098-1273Article

Application of molecular orbital calculations to the isomer shift of tin compoundsWINKLER, W; MEHNER, H.Radiochemical and radioanalytical letters. 1983, Vol 59, Num 2, pp 111-118, issn 0079-9483Article

Theoretical studies of interface Si(111)-Ge and Ge(111)-SiXU YONG-NIAN; ZHANG KAI-MING; XIE XIDE et al.Solid state communications. 1983, Vol 47, Num 2, pp 93-96, issn 0038-1098Article

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