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

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

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

DISSOCIATIVE PATHWAYS AND MOLECULAR VIBRATIONS. COMPLIANCE CONSTANTS AND MINIMUM ENERGY COORDINATES FOR BF₃ AND SO₃.SWANSON BI; RAFALKO JJ; RZEPA HS et al.1977; J. AMER. CHEM. SOC.; U.S.A.; DA. 1977; VOL. 99; NO 24; PP. 7829-7834; BIBL. 35 REF.Article

BEITRAG ZUR SYSTEMATISCHEN HERLEITUNG EINIGER SEMIEMPIRISCHER ALLVALENZ-MO-VERFAHREN IM RAHMEN DER HFR-THEORIE. = DEDUCTION SYSTEMATIQUE DE QUELQUES METHODES MO SEMI-EMPIRIQUES AVEC TOUS LES ELECTRONS DE VALENCE DANS LE CADRE DE LA THEORIE DE HARTREE-FOCK-ROOTHAANGUSTAV K.1977; J. PHYS. CHEM., LEIPZIG; DTSCH.; DA. 1977; VOL. 258; NO 5; PP. 889-896; BIBL. 12 REF.Article

AN MO-THEORETICAL STUDY OF THE ELECTRONIC STRUCTURES OF FORMYLOXYL AND ACETOXYL RADICALS.KIKUCHI O; UTSUMI K; SUZUKI K et al.1977; BULL. CHEM. SOC. JAP.; JAP.; DA. 1977; VOL. 50; NO 5; PP. 1339-1340; BIBL. 7 REF.Article

AN EXTENDED PCILO METHODBOCA R.1982; THEOR. CHIM. ACTA; ISSN 0040-5744; DEU; DA. 1982; VOL. 61; NO 2; PP. 179-192; BIBL. 33 REF.Article

CONFORMATIONAL AND LATTICE PACKING ANALYSES OF POLY(ACETYLENE)ORCHARD BJ; TRIPATHY SK; HOPFINGER AJ et al.1981; J. APPL. PHYS.; ISSN 0021-8979; USA; DA. 1981; VOL. 52; NO 10; PP. 5949-5952; BIBL. 26 REF.Article

SEMIEMPIRICAL NDDO CALCULATIONS WITH STO-3G AND 4-31G BASIS SETSTHIEL W.1981; THEOR. CHIM. ACTA; ISSN 0040-5744; DEU; DA. 1981; VOL. 59; NO 2; PP. 191-208; BIBL. 51 REF.Article

ON THE PHYSICAL BASIS OF SEMI-EMPIRICAL SCF LCAO MO THEORIESNELSON PG.1980; J. CHEM. RES., SYNOPSES; GBR; DA. 1980; NO 3; PP. 106-107; BIBL. 9 REF.; SYNOPSIS;[J. CHEM. RES., M; GBR; DA. 1980; 1701-1760; BIBL. 69 REF.]Article

SIGMA GROUND STATE OF THE BENZOYLOXY RADICAL.YIM MB; KIKUCHI O; WOOD DE et al.1978; J. AMER. CHEM. SOC.; U.S.A.; DA. 1978; VOL. 100; NO 6; PP. 1869-1872; BIBL. 24 REF.Article

GROUND STATES OF MOLECULES. XXXXV. MNDO RESULTS FOR MOLECULES CONTAINING BERYLLIUM.DEWAR MJS; RZEPA HS.1978; J. AMER. CHEM. SOC.; U.S.A.; DA. 1978; VOL. 100; NO 3; PP. 777-784; BIBL. 30 REF.Article