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Results 1 to 25 of 458

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The adsorption and dissociation of ammonia on small Si clusters surfaceQIU, M; CAO, P.-L; QUE, D.-L et al.Surface science. 1998, Vol 395, Num 2-3, pp 260-267, issn 0039-6028Article

Si core level XANES of organometallic compounds containing Si-Ge bonds : Experimental and theoretical observationsXIONG, J. Z; SHAM, T. K.Journal de physique. IV. 1997, Vol 7, Num 2, pp C2.493-C2.494, issn 1155-4339, 1Conference Paper

Oxygen vacancy in perovskite oxides : electron structure calculation by the SCF XαSW techniqueBUNIN, M. A; PROSANDEYEN, S. A; GEGUSIN, I. I et al.Radiation effects and defects in solids. 1995, Vol 134, Num 1-4, pp 75-77, issn 1042-0150Conference Paper

Impurity levels induced by a C impurity in GaAsSCOLFARO, L. M. R; PINTANEL, R; GOMES, V. M. S et al.Physical review. B, Condensed matter. 1986, Vol 34, Num 10, pp 7135-7139, issn 0163-1829Article

The inner-shell hole of alkali metals studied by the DV-Xα methodIKEDA, T; OHMURA, Y; NAKAMATSU, H et al.Journal of the Physical Society of Japan. 1995, Vol 64, Num 7, pp 2669-2676, issn 0031-9015Article

Eingenvalue search by diagonalization in the scattered wave methodCHERMETTE, H; SALAHUB, D. R.International journal of quantum chemistry. 1989, Vol 35, Num 4, pp 577-580, issn 0020-7608, 4 p.Article

Initial growth processes of Ag on polar and non-polar semiconductor substratesOHTAKE, A; NAKAMURA, J; OSAKA, T et al.Surface science. 1997, Vol 380, Num 1, pp L437-L440, issn 0039-6028Article

Symmetry and degeneracy in Xα and density functional theoryDUNLAP, B. I.Advances in chemical physics. 1987, Vol 69, pp 287-318, issn 0065-2385Article

Etude théorique de la structure électronique du dihydrure de titane par la méthode des amasNEMOSHKALENKO, V. V; KUCHERENKO, YU. N; SHELUDCHENKO, L. M et al.Metallofizika (Kiev). 1986, Vol 8, Num 4, pp 28-31, issn 0204-3580Article

STM study of oxygen-adsorbed TiC(111) surfaceAHN, J; KAWANOWA, H; SOUDA, R et al.Surface science. 1999, Vol 429, Num 1-3, pp 338-344, issn 0039-6028Article

Electronic structures of aluminum and aluminum clusters doped with other atomsBRENNAN, S. J; BRESLIN, C. B; QUINN, C. M et al.Journal of the Electrochemical Society. 1997, Vol 144, Num 8, pp L217-L218, issn 0013-4651Article

Theoretical estimation of the chemical effect on K X-ray intensity ratios for 4d elementsMUKOYAMA, T; KAJI, H; TANIGUCHI, K et al.X-ray spectrometry. 1997, Vol 26, Num 5, pp 269-271, issn 0049-8246Article

Origin of fatigue in ferroelectric perovskite oxidesMIURA, K; TANAKA, M.Japanese journal of applied physics. 1996, Vol 35, Num 5A, pp 2719-2725, issn 0021-4922, 1Article

Electronic states of alkali metals studied by the DV-Xα cluster methodIKEDA, T.Journal of the Physical Society of Japan. 1995, Vol 64, Num 7, pp 2677-2683, issn 0031-9015Article

Electronic states of transition metal ions in silicate glassesKOWADA, Y; ADACHI, H; TATSUMISAGO, M et al.Journal of non-crystalline solids. 1995, Vol 192-93, pp 316-320, issn 0022-3093Conference Paper

Electronic structure of intrinsic defects in amorphous GeO2GUBANOV, V. A; ZATSEPIN, A. F; KORTOV, V. S et al.Physica status solidi. B. Basic research. 1988, Vol 148, Num 1, pp K33-K36, issn 0370-1972Article

Charge-transfer transitions of 4d- and 5d-transition elements in garnetsMATSUBAYASHI, S; YAKABE, F; KURIMOTO, M et al.Journal of magnetism and magnetic materials. 1998, Vol 177-81, pp 249-250, issn 0304-8853, 1Conference Paper

The electronic states of nickel ions in diamond calculated by a discrete-variational Xα methodOHASHI, N; FUKUNAGA, O; ISOYA, J et al.Japanese journal of applied physics. 1997, Vol 36, Num 3A, pp 1126-1131, issn 0021-4922, 1Article

Theoretical simulation of STM image of C60 molecules on Si(100)-(2×1) surfaceYAJIMA, A; TSUKADA, M.Surface science. 1996, Vol 366, Num 2, pp L715-L718, issn 0039-6028Article

Self-consistent study of lattice relaxation around a magnesium impurity in aluminiumTHIAGARAJAN, M; IYAKUTTI, K; PALANIYANDI, E et al.Physica status solidi. B. Basic research. 1995, Vol 187, Num 2, pp 575-578, issn 0370-1972Conference Paper

Electronic states of C60 molecule on Si(001)2×1 surfaceYAMAGUCHI, T.Journal of the Physical Society of Japan. 1993, Vol 62, Num 10, pp 3651-3660, issn 0031-9015Article

Resonances in valence shell photoionizations of cyanogen. Photoelectron angular distribution parameters of the X2Πg, Ã2Σ+g, B2Σ+u, C2Πu ionizations up to a photon energy of 28.5 eVKREILE, J; KURLAND, H.-D; SEIBEL, W et al.Journal of physical chemistry (1952). 1991, Vol 95, Num 14, pp 5422-5426, issn 0022-3654Article

Xα local spin density calculations of the 1:1 hydrogen-bonded complexes formed by water, ammonia, and hydrogen fluorideVAUTHIER, E. C; BARONE, V; MINICHINO, C et al.Canadian journal of chemistry (Print). 1990, Vol 68, Num 7, pp 1233-1237, issn 0008-4042Article

On the calculation of atomization energies of organic molecules in the Xα local spin density approximationFLISZAR, S; RIOUX, S; ANDZELM, J et al.Canadian journal of chemistry (Print). 1988, Vol 66, Num 12, pp 3166-3170, issn 0008-4042Article

Generalized Hellmann-Feynman theorem in the Xα methodGASPAR, R; NAGY, A.International journal of quantum chemistry. 1987, Vol 31, Num 4, pp 639-647, issn 0020-7608Article

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