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Results 1 to 25 of 451

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Convergence of direct space exchange lattice sums in polymer band structure calculationsDELHALLE, J; CALAIS, J.-L.The Journal of chemical physics. 1986, Vol 85, Num 9, pp 5286-5298, issn 0021-9606Article

Schottky barrier formation : Al deposition on GaAs(110)ORTEGA, J; RINCON, R; PEREZ, R et al.Applied surface science. 1992, Vol 60-61, pp 736-741, issn 0169-4332Conference Paper

An algebraic method for solving Hartree-Fock-Roothaan equationsMALBOUISSON, L. A. C; VIANNA, J. D. M.Journal de chimie physique. 1990, Vol 87, Num 11-12, pp 2017-2025, issn 0021-7689Article

Electronic structure of AlxSi1-x = Structure électronique de AlxSi1-xLU FEN; YIN QI; ZHANG KAIMING et al.Chinese physics. 1988, Vol 8, Num 4, pp 1127-1130, issn 0273-429XArticle

Structure and properties of non-classical polymers. IV: Magnetic properties of polymers with superexchange interactionTYUTYULKOV, N. N; KARABUNARLIEV, S. H.Chemical physics. 1987, Vol 112, Num 3, pp 293-299, issn 0301-0104Article

On the control of electron transfer reactionsCANEL, E.Molecular crystals and liquid crystals (1991). 1992, Vol 216-8, pp 95-103, issn 1056-8816Conference Paper

Reactivity indices: remarks on present state and prospectsDEL RE, G.Theoretica chimica acta. 1993, Vol 85, Num 1-3, pp 109-119, issn 0040-5744Article

Precise density-functional method for periodic structuresTE VELDE, G; BAERENDS, E. J.Physical review. B, Condensed matter. 1991, Vol 44, Num 15, pp 7888-7903, issn 0163-1829Article

Ab initio calculation of the electric polarizability of infinite chains by the Genkin-Mednis approach: preliminary investigation on model chains of hdyrogen moleculesBARBIER, C.Chemical physics letters. 1987, Vol 142, Num 1-2, pp 53-58, issn 0009-2614Article

Origin of aromagnetismMARTSENYUK, M. A; MARTSENYUK, N. M.JETP letters. 1991, Vol 53, Num 5, pp 243-246, issn 0021-3640, 4 p.Article

Self-consistent molecular relaxation by simulated annealingWALLACE, D. S.Journal of the Chemical Society. Faraday Transactions II. 1989, Vol 85, Num 5, pp 537-540, issn 0300-9238, 4 p.Article

Electronic structure calculations for oxocuprate clusters of the high-Tc superconducting phasesESCHRIG, H; SEIFERT, G.Solid state communications. 1987, Vol 64, Num 4, pp 521-525, issn 0038-1098Article

Electronic structure of alumina and rubyXIA SHANGDA; GUO CHANGXIN; LIN LIBIN et al.Physical review. B, Condensed matter. 1987, Vol 35, Num 14, pp 7671-7679, issn 0163-1829Article

the concept of the topological atom within the MO-LCAO approach. I: On the effective charge of an atom-in-moleculePROINOV, E; NESHEV, N; ANDREEV, A et al.International journal of quantum chemistry. 1986, Vol 30, Num 1, pp 119-126, issn 0020-7608Article

Second derivatives of the local-density-functional total energy when the local potential is fittedDUNLAP, B. I; ANDZELM, J.Physical review. A. 1992, Vol 45, Num 1, pp 81-87, issn 1050-2947Article

Hartree-Fock study of polysulphur nitride. II: Three-dimensional structures and interchain interactionsCAUSA, M; DOVESI, R; PISANI, C et al.The Journal of chemical physics. 1988, Vol 88, Num 5, pp 3196-3203, issn 0021-9606Article

Energy-optimized GTO basis sets for LCAO calculations. A gradient approachFAEGRI, K. JR; ALMLOF, J.Journal of computational chemistry. 1986, Vol 7, Num 4, pp 396-405, issn 0192-8651Article

Transformation matrices for the rotation of real p,d, and f atomic orbitalsSHERMAN, R. P; GRINTER, R.Journal of molecular structure. 1986, Vol 135, pp 127-133, issn 0022-2860Article

Surface states ― an effect of overlap integralsSTANKIEWICZ, B.Physica status solidi. B. Basic research. 1986, Vol 134, Num 2, pp 691-697, issn 0370-1972Article

Ab-initio calculations of cadmium sulfide clusters-fragments of thiolate complexesGURIN, V. S.Solid state communications. 1999, Vol 112, Num 11, pp 631-636, issn 0038-1098Article

Atomic size dependence of Bader electron populations : significance for questions of resonance stabilizationPERRIN, C. L.Journal of the American Chemical Society. 1991, Vol 113, Num 8, pp 2865-2868, issn 0002-7863Article

Electronic states of impurities localized in van der Waals gaps of CdI2 layered crystalsBOLESTA, I. M; KITYK, I. V; KOVALISKO, V. I et al.Inorganic materials. 1996, Vol 32, Num 10, pp 1108-1110, issn 0020-1685Article

Topological study of crack growth on iron crystalPINGO, M; VOSTA, J; PANCIR, J et al.Applied surface science. 1995, Vol 90, Num 3, pp 373-376, issn 0169-4332Article

On the convergence of the Hartree-Fock selfconsistency procedureSTARIKOV, E. B.Molecular physics (Print). 1993, Vol 78, Num 2, pp 285-305, issn 0026-8976Article

The electronic structures of Fe3C and Ni3BGARBA, E. J. D; JACOBS, R. L.The Journal of physics and chemistry of solids. 1989, Vol 50, Num 2, pp 101-105, issn 0022-3697, 5 p.Article

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