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NDDO/CI calculations of the electronic spectra of cobalt(III) ammine complexesBENEDIX, R; HENNIG, H; NIEKE, C et al.Inorganica chimica acta. 1990, Vol 172, Num 1, pp 109-112, issn 0020-1693Article

Quantum-chemical calculations of the hydration energies of organic cations and anions in the framework of a continuum solvent approximationCHUDINOV, G. E; NAPOLOV, D. V; BASILEVSKY, M. V et al.Chemical physics. 1992, Vol 160, Num 1, pp 41-54, issn 0301-0104Article

A RE-EXAMINATION OF THE JUSTIFICATION OF NEGLECT OF DIFFERENTIAL OVERLAP APPROXIMATIONS IN TERMS OF A POWER SERIES EXPANSION IN SCHANDLER GS; GRADER FE.1980; THEOR. CHIM. ACTA; DEU; DA. 1980; VOL. 54; NO 2; PP. 131-144; BIBL. 16 REF.Article

New approach to the rapid semiempirical calculation of molecular electrostatic potentials based on the AM1 wave function : comparison with ab initio HF/6-31G* resultsFORD, G. P; BINGZE WANG.Journal of computational chemistry. 1993, Vol 14, Num 9, pp 1101-1111, issn 0192-8651Article

A numerical self-consistent reaction field (SCRF) model for ground and excited states in NDDO-based methodsRAUHUT, G; CLARK, T; STEINKE, T et al.Journal of the American Chemical Society. 1993, Vol 115, Num 20, pp 9174-9181, issn 0002-7863Article

Neglect of diatomic differential overlap (NDDO) in non-empirical quantum chemical orbital theoriesKOCH, W.Zeitschrift für Naturforschung. A, A Journal of physical sciences. 1993, Vol 48, Num 7, pp 819-828, issn 0932-0784Article

ZUM KONFORMATIVEN VERHALTEN EINER REIHE VON ALPHA -DIIMINLIGANDEN = SUR LA STRUCTURE CONFORMATIONNELLE DE CERTAINS COORDINATS ALPHA -DIIMINEBENEDIX R; BIRNER P; HENNIG H et al.1980; Z. CHEM.; DDR; DA. 1980; VOL. 20; NO 9; PP. 346-347; BIBL. 13 REF.Article

Band-edge absorption spectroscopy of CdSe/a-SiOx multilayer nanocompositesSHEPELYAVYJ, P. E; INDUTNYJ, I. Z; BRYKSA, V. P et al.Physica. E, low-dimentional systems and nanostructures. 2009, Vol 41, Num 3, pp 436-440, issn 1386-9477, 5 p.Article

Quantum mechanical computations on very large molecular systems : the local self-consistent field methodTHERY, V; RINALDI, D; RIVAIL, J.-L et al.Journal of computational chemistry. 1994, Vol 15, Num 3, pp 269-282, issn 0192-8651Article

Addendum to SAM1 results previously publishedHOLDER, A. J; DENNINGTON, R. D; CAOXIAN JIE et al.Tetrahedron (Oxford. Print). 1994, Vol 50, Num 3, issn 0040-4020, v, 627-638 [13 p.]Article

THÉORIE SCF-GIAO-NDDO DU DIAMAGNÉTISME MOLÉCULAIRE ET MODÉLISATION DES SUSCEPTIBILITÉS DIAMAGNÉTIQUES MOYENNES ET DES DÉPLACEMENTS CHIMIQUES DE RMN DANS LE CADRE DE MOPAC = SCF-GIAO-NDDO THEORY OF MOLECULAR DIAMAGNETISM AND MOPAC MODELING OF MEAN DIAMAGNETIC SUSCEPTIBILITIES AND NMR CHEMICAL SHIFTSJoudieh, Nabil; Gayoso, Jose.1998, 652 p.Thesis

Connection between chemisorption kinetics and adsorption equilibria of organic compounds on oxide surfacesBOGILLO, V. I; GUN'KO, V. M.Langmuir. 1996, Vol 12, Num 1, pp 115-124, issn 0743-7463Conference Paper

Crystal structure, solid-state NMR, and quantum chemical model calculations of bis-(diethoxythiophosphoryl)-trisulfaneGROSSMANN, G; SCHWAB, B; JOHN, A et al.Phosphorus, sulfur and silicon and the related elements (Print). 1993, Vol 78, Num 1-4, pp 297-308, issn 1042-6507Article

Charges derived from distributed multipole seriesFERENCZY, G. G.Journal of computational chemistry. 1991, Vol 12, Num 8, pp 913-917, issn 0192-8651Article

NDDO study of the coordination structure of M2+(S2CNH2)2 complexes (M=Ni, Cu)NIEKE, C; REINHOLD, J.Journal of molecular structure. 1986, Vol 139, Num 3-4, pp 241-245, issn 0022-2860Article

Representation of molecules by atomic charges : a new population analysisTASI, G; KIRICSI, I; FÖRSTER, H et al.Journal of computational chemistry. 1992, Vol 13, Num 3, pp 371-379, issn 0192-8651Article

DIPOLMOMENTBERECHNUNG MIT NDDO- UND DEORTHOGONALISIERTEN NDDO-WELLENFUNKTIONEN = CALCUL DE MOMENT DIPOLAIRE AVEC DES FONCTIONS D'ONDE NDDO DESORTHOGONALISEES ET NDDOKOHLER HJ; BIRNSTOCK F.1973; Z. CHEM.; DTSCH.; DA. 1973; VOL. 13; NO 1; PP. 29-30; BIBL. 19 REF.Serial Issue

QUANTUM CHEMICAL INVESTIGATIONS OF THE CONFORMATIONAL STRUCTURE OF PROTONATED 2,2,-BIPYRIDINEBENEDIX R; BIRNER P; HENNIG H et al.1982; JOURNAL OF MOLECULAR STRUCTURE; ISSN 0022-2860; NLD; DA. 1982; VOL. 90; NO 1-2; PP. 65-69; BIBL. 24 REF.Article

INVESTIGATION OF THE MOLECULAR GEOMETRY OF DONOR-ACCEPTOR COMPLEXES BY THE NDDO METHODKISS AI; LUKOVITS I; HARGITTAI I et al.1981; Z. NATURFORSCH., A; ISSN 0340-4811; DEU; DA. 1981; VOL. 36; NO 3; PP. 283-285; BIBL. 19 REF.Article

ON THE CONFORMATIONAL STRUCTURE OF NICOTINAMIDE AND 1-METHYL-1,4 DIHYDRONICOTINAMIDEHOFMANN HJ; KUTHAN J.1979; COLLECT. CZECHOSL. CHEM. COMMUNIC.; CSK; DA. 1979; VOL. 44; NO 9; PP. 2633-2638; BIBL. 26 REF.Article

CALCUL QUANTOCHIMIQUE DES CONSTANTES D'INTERACTION SPIN-SPIN 1J(13CH) ET 3J(13CH) PAR LA METHODE DES PERTURBATIONS FINALES DANS L'APPROXIMATION NDDOSOLKAN VN; LEONIDOV NB.1979; IZVEST. AKAD. NAUK S.S.S.R., SER. KHIM.; SUN; DA. 1979; NO 5; PP. 1131-1134; BIBL. 13 REF.Article

CALCULATION OF CARBON-13 N.M.R. SHIELDING CONSTANTS OF CARBOCATIONS.BERNSTEIN T; GESCHKE D.1976; ORG. MAGNET. RESON.; G.B.; DA. 1976; VOL. 8; NO 9; PP. 487-488; BIBL. 10 REF.Article

IL-22 : A critical mediator in mucosal host defenseAUJLA, S. J; KOLLS, J. K.Journal of molecular medicine (Berlin. Print). 2009, Vol 87, Num 5, pp 451-454, issn 0946-2716, 4 p.Article

COMPARISON OF RHF, NDDO, AND MOM MOLECULAR ONE-ELECTRON EXPECTATION VALUES CALCULATED USING WEIGHTED AND UNWEIGHTED STO-NG(W) BASIS FUNCTIONSZEISS GD; WHITEHEAD MA.1983; JOURNAL OF COMPUTATIONAL CHEMISTRY; ISSN 0192-8651; USA; DA. 1983; VOL. 4; NO 1; PP. 48-52; BIBL. 41 REF.Article

QUANTUM CHEMICAL INVESTIGATIONS OF THE PI -ACCEPTOR ABILITY OF ALPHA -DIIMINE LIGANDSREINHOLD J; BENEDIX R; BIRNER P et al.1979; INORG. CHIM. ACTA; ITA; DA. 1979; VOL. 33; NO 2; PP. 209-213; BIBL. 32 REF.Article

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