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Results 1 to 25 of 87

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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

NDDO MO CALCULATIONS. II. ALL-VALENCE NON-EMPIRICAL NDDO MO CALCULATIONS ON PO43-, SO42-, AND CPO4-.MEHROTRA PK; JAYARAMAN CHANDRASEKHAR; MANOHARAN PT et al.1976; THEOR. CHIM. ACTA; ALLEM.; DA. 1976; VOL. 41; NO 3; PP. 257-262; BIBL. 10 REF.Article

CANONICAL ORTHONORMALIZATION AND NEGLECT OF DIFFERENTIAL OVERLAP.KING HF; NEWTON MD; STANTON RE et al.1975; CHEM. PHYS. LETTERS; NETHERL.; DA. 1975; VOL. 31; NO 1; PP. 66-69; BIBL. 6 REF.Article

ANALYSIS OF APPROXIMATE AB INITIO TREATMENTS OF MOLECULAR PROPERTIES OF H2O AND NH3.MROZEK J; NALEWAJSKI R.1974; ACTA PHYS. POLON., A; POLOGNE; DA. 1974; VOL. 46; NO 2; PP. 199-208; BIBL. 14 REF.Article

NDDO MO CALCULATIONS. I. ANALYSIS OF THE METHOD.JAYARAMAN CHANDRASEKHAR; MEHROTRA PK; SANKARAN SUBRAMANIAN et al.1976; THEOR. CHIM. ACTA; ALLEM.; DA. 1976; VOL. 41; NO 3; PP. 243-256; BIBL. 25 REF.Article

CALCUL DES STRUCTURES ELECTRONIQUES DES COMPOSES DES HALOGENES ET DES GAZ RARES PAR LA METHODE LCAO-MO-SCF II. ANALYSE COMPARATIVE DES DIFFERENTS SCHEMAS NDO SUR L'EXEMPLE DES FLUORURES DE XE ET SCHEMA MODIFIE NDDO-2 (ALPHA , BETA ) COMME APPROXIMATION DE TRAVAILCHARKIN OP; SMOLYAR AE; ZYUBIN AS et al.1974; ZH. STRUKT, KHIM.; S.S.S.R.; DA. 1974; VOL. 15; NO 3; PP. 539-546; BIBL. 8 REF.Article

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

CALCUL DES STRUCTURES ELECTRONIQUES DES COMPOSES DES HALOGENURES ET DES GAZ RARES PAR LA METHODE NON EMPIRIQUE NDDO-2 (ALPHA , BETA ). III. NIVEAUX D'ENERGIE, FONCTIONS D'ONDE ET POPULATION DES ORBITALES PROTONIQUES DES FLUORURES POLYATOMIQUES MFKSMOLYAR AE; CHARKIN OP; KLIMENKO NM et al.1974; ZH. STRUKT. KHIM.; S.S.S.R.; DA. 1974; VOL. 15; NO 6; PP. 993-1003; BIBL. 26 REF.Article

C-H ACIDITY. COMPARATIVE CNDO/2 AND NDDO CALCULATIONS ON THE REACTIVITY OF AZABENZENES.BIRNER P; KOEHLER HJ; WEISS C et al.1974; CHEM. PHYS. LETTERS; NETHERL.; DA. 1974; VOL. 27; NO 3; PP. 347-350; BIBL. 16 REF.Article

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

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 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

STRUCTURE ELECTRONIQUE DES COMPOSES: SF5-, PF52-, SIF53-GOFMAN MM; ROZENBERG EL; NEFEDOV VI et al.1975; KOORDIN. KHIM.; S.S.S.R.; DA. 1975; VOL. 1; NO 6; PP. 756-760; BIBL. 9 REF.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

QUANTUM CHEMICAL CALCULATIONS FOR THE DETERMINATION OF THE MOLECULAR STRUCTURE OF CONJUGATED COMPOUNDS. XIII. ON THE CONFORMATIONAL STRUCTURE OF TRANS-BENZYLIDENEANILINE IN THE GAS PHASE AND IN SOLUTION.HOFMANN HJ; BIRNSTOCK F.1978; J. MOLEC. STRUCT.; NETHERL.; DA. 1978; VOL. 44; NO 2; PP. 231-236; BIBL. 29 REF.Article

ANALYSE CRITIQUE DE SCHEMA NON EMPIRIQUE NDDO SUR L'EXEMPLE DU CALCUL DES MOLECULES CO ET CO2ZYUBIN AS; KLIMENKO NM; CHARKIN OP et al.1978; ZH. STRUKT. KHIM.; SUN; DA. 1978; VOL. 19; NO 4; PP. 579-586; BIBL. 17 REF.Article

CALCULATIONS OF ELECTRON AFFINITIES USING THE MNDO SEMIEMPIRICAL SCF-MO METHOD.DEWAR MJS; RZEPA HS.1978; J. AMER. CHEM. SOC.; U.S.A.; DA. 1978; VOL. 100; NO 3; PP. 784-790; BIBL. 44 REF.Article

QUANTUM CHEMICAL CALCULATIONS FOR THE DETERMINATION OF THE MOLECULAR STRUCTURE OF CONJUGATED COMPOUNDS. XII. ON THE CONFORMATIONAL STRUCTURE OF STILBENE AND AZOBENZENE.HOFMANN HJ; BIRNER P.1977; J. MOLEC. STRUCT.; NETHERL.; DA. 1977; VOL. 39; NO 1; PP. 145-153; BIBL. 50 REF.Article

THEORETICAL STUDY ON THE MOLECULAR GEOMETRIES OF SUBSTITUTED FLUOROFORMSKISS AI; HARGITTAI I.1982; Z. NATURFORSCH. A; ISSN 0340-4811; DEU; DA. 1982; VOL. 37; NO 2; PP. 134-138; BIBL. 17 REF.Article

CALCUL DE LA STRUCTURE ELECTRONIQUE DES MOLECULES PAR LA METHODE NON EMPIRIQUE NDDOSYCHEV OF; MAKSYUTIN YU K.1982; TEOR. EKSP. HIM.; ISSN 0497-2627; UKR; DA. 1982; VOL. 18; NO 4; PP. 387-392; BIBL. 21 REF.Article

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