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Results 1 to 25 of 1109

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KRITISCHE ANALYSE GENAEHERTER LCAO-MO-METHODEN. II: ZUM INVARIANZPROBLEM BEI DIATOMIC-INDO-VERFAHREN = ANALYSE CRITIQUE DES METHODES APPROCHEES LCAO-MO. II. LE PROBLEME D'INVARIANCE DANS LE PROCEDE INDO DIATOMIQUEBIRNER P; REINHOLD J.1979; WISSENSCH. Z. KARL-MARX-UNIV. LEIPZIG, MATH.-NATURWISSENSCH. REIHE; DDR; DA. 1979; VOL. 28; NO 6; PP. 641-645; BIBL. 11 REF.Article

AN MO CALCULATION OF THE REACTION PATH OF A SYMMETRY-DISFAVORED 1,3-SIGMATROPIC REARRANGEMENT.MINATO T; INAGAKI S; FUJIMOTO H et al.1977; BULL. CHEM. SOC. JAP.; JAP.; DA. 1977; VOL. 50; NO 7; PP. 1651-1656; BIBL. 14 REF.Article

THE NONPLANAR PEPTIDE UNIT. IV: GEOMETRY AND NONPLANAR DISTORSIONS OF THE CIS-PEPTIDE UNITKOLASKAR AS; SARATHY KP.1980; BIOPOLYMERS; USA; DA. 1980; VOL. 19; NO 7; PP. 1345-1355; BIBL. 25 REF.Article

KINETIC APPLICATIONS OF ELECTRON PARAMAGNETIC RESONANCE SPECTROSCOPY. XXXIII: DIAZIRINYL RADICALSMAEDA Y; INGOLD KU.1979; J. AMER. CHEM. SOC.; USA; DA. 1979; VOL. 101; NO 4; PP. 837-840; BIBL. 38 REF.Article

ELECTROCHEMICAL DECOMPOSITION OF BIFORMYLPEROXIDE. A QUANTUM MECHANICAL CALCULATION.ALBECK M; SHAIK S.1978; J. CHEM. SOC., FARADAY TRANS., 1; G.B.; DA. 1978; NO 6; PP. 1496-1499; BIBL. 6 REF.Article

CNDO/INDO FORMALISM FOR TRANSITION METALS.FANNING MO; FITZPATRICK NJ.1977; PROC. R. IRISH ACAD., B; IREL.; DA. 1977; VOL. 77; NO 19-47; PP. 457-463; BIBL. 9 REF.Article

ROTATIONAL INVARIANCE OF INDO THEORIES INCLUDING D-ORBITALS INTO THE BASIS SET.FIGEYS HP; GEERLINGS P; VAN ALSENOY C et al.1977; INTERNATION. J. QUANTUM CHEM.; U.S.A.; DA. 1977; VOL. 11; NO 5; PP. 705-713; ABS. FR. ALLEM.; BIBL. 15 REF.Article

MOLECULAR ORBITAL CALCULATIONS ON TRANSITION METAL COMPLEXES. XIV. ELECTRONIC STRUCTURE OF CHROMOCENE.CLACK DW; MONSHI M.1976; J. ORGANOMETAL. CHEM.; SWITZ.; DA. 1976; VOL. 116; NO 3; PP. C41-C44; BIBL. 16 REF.Article

ON THE USE OF NDO APPROXIMATE WAVEFUNCTIONS IN THE EVALUATION OF MOMENTUM DENSITY AND RADIAL MOMENTUM DENSITY DISTRIBUTIONS IN POLYATOMIC MOLECULES.FIGEYS HP; GEERLINGS P; VAN ALSENOY C et al.1976; THEOR. CHIM. ACTA; ALLEM.; DA. 1976; VOL. 41; NO 1; PP. 335-344; BIBL. 39 REF.Article

ESR DETECTION OF THE DIMETHYL ETHER RADICAL CATIONJIH TZONG WANG; WILLIAMS F.1981; J. AM. CHEM. SOC.; ISSN 0002-7863; USA; DA. 1981; VOL. 103; NO 23; PP. 6994-6996; BIBL. 21 REF.Article

SEMIEMPIRICAL CALCULATIONS OF DEFECT PROPERTIES IN LIF CRYSTAL. I: PERFECT CRYSTALSHLUGER AL; KOTOMIN EA.1981; PHYS. STATUS SOLIDI (B), BASIC RES.; ISSN 0370-1972; DDR; DA. 1981; VOL. 108; NO 2; PP. 673-681; ABS. RUS; BIBL. 44 REF.Article

SOME SELF-CONSISTENT PERTURBATION CALCULATIONS OF 1J(CC)KHIN T; WEBB GA.1979; ORG. MAGNET. RESON.; GBR; DA. 1979; VOL. 12; NO 2; PP. 103-106; BIBL. 24 REF.Article

ETUDE THEORIQUE D'UN SITE CARBONE INTERSTITIEL DANS UN CARBONE PREGRAPHITIQUEJULG A; RAJZMANN M.1979; CARBON; GBR; DA. 1979; VOL. 17; NO 4; PP. 335-337; ABS. ENG; BIBL. 9 REF.Article

STEREODYNAMICS OF ENANTIOMERIZATION IN BIS(DIISOPROPYL-AMINO) AMINOBORANES.CURRY KK; GILJE JW.1978; J. AMER. CHEM. SOC.; U.S.A.; DA. 1978; VOL. 100; NO 5; PP. 1442-1449; BIBL. 18 REF.Article

APPLICATION DE LA METHODE DE HARTREE-FOCK SANS CONTRAINTE A L'APPROXIMATION INDO POUR L'ANALYSE DES ETATS DE TRANSITION DANS LA REACTION H+CH4->H2+CH3MOSKOVSKAYA T EH; SCHASTNEV PV.1977; TEOR. EKSPER. KHIM., U.S.S.R.; S.S.S.R.; DA. 1977; VOL. 13; NO 5; PP. 665-669; BIBL. 8 REF.Article

THE BAND STRUCTURE OF POLYFERROCENYLENEBOEHM MC.1983; PHYSICS LETTERS SECTION A; ISSN 0375-9601; NLD; DA. 1983; VOL. 93; NO 4; PP. 205-208; BIBL. 17 REF.Article

THEORETICAL INVESTIGATION OF THE CONFORMATIONAL DEPENDENCES OF THE TORSIONAL POTENTIAL AND HYPERFINE COUPLINGS OF BETA - AND ALPHA -NUCLEI IN PI - AND SIGMA -ELECTRON FREE RADICALSMARUANI J; HERNANDEZ LAGUNA A; BAHIER D et al.1983; JOURNAL OF MOLECULAR STRUCTURE; ISSN 0022-2860; NLD; DA. 1983; VOL. 92; NO 3-4; PP. 303-321; BIBL. 15 REF.Article

AN INDO CRYSTAL ORBITAL APPROACH TO THE ONE-DIMENSIONAL PROPHYRINATONICKEL(II) SYSTEMBOEHM MC.1983; SOLID STATE COMMUNICATIONS; ISSN 0038-1098; USA; DA. 1983; VOL. 45; NO 2; PP. 117-120; BIBL. 29 REF.Article

CALCUL DE LA CONSTANTE DE COUPLAGE R.M.N. 1JCH PAR LA METHODE DE SOMMATION DES ETATS EXCITES AVEC PARAMETRISATION INDO SPECIALE ADOPTEE POUR LE CALCUL DES DEPLACEMENTS CHIMIQUES DE 13CCHEREMISIN AA; SCHASTNEV PV.1980; ZH. STRUKT. KHIM.; SUN; DA. 1980; VOL. 21; NO 2; PP. 177-179; BIBL. 17 REF.Article

APPLICATION DE LA METHODE DU DEPLACEMENT DES NIVEAUX POUR ASSURER LA CONVERGENCE DANS LES CALCULS QUANTIQUES SEMI-EMPIRIQUESMASLOV VG.1979; ZH. STRUKT. KHIM.; SUN; DA. 1979; VOL. 20; NO 4; PP. 761-763; BIBL. 4 REF.Article

NOTE ON THE INDO GEOMETRY OPTIMIZATION OF BIPHENYL.SCHARFENBERG P; JUNG C.1978; CHEM. PHYS. LETTERS; NLD; DA. 1978; VOL. 57; NO 1; PP. 131-133; BIBL. 15 REF.Article

THEORETICAL INVESTIGATIONS ON THE CONFORMATION OF 1,5,N(4),N(4)-TETRAMETHYLCYTOSINELESYNG B; SAENGER W.1978; BIOCHEM. BIOPHYS. ACTA; NLD; DA. 1978; VOL. 544; NO 1; PP. 215-224; BIBL. 21 REF.Article

NUCLEAR MAGNETIC SHIELDING CALCULATIONS IN THE FINITE PERTURBATION METHOD INVOLVING GIAOS AT THE INDO LEVEL AND LONDONS APPROXIMATION. II: CARBON-13 AND NITROGEN-15VAUTHIER EC; FLISZAR S; TONNARD F et al.1983; CANADIAN JOURNAL OF CHEMISTRY; ISSN 0008-4042; CAN; DA. 1983; VOL. 61; NO 7; PP. 1417-1421; ABS. FRE; BIBL. 15 REF.Article

QUANTUM CHEMICAL CALCULATIONS OF S2O82-, SO42- AND SO4- BY INDO/2 METHODPIROUMIAN GP; GRIGORIAN GG; BEYLERIAN NM et al.1983; POLYHEDRON; ISSN 0277-5387; GBR; DA. 1983; VOL. 2; NO 9; PP. 953-954; BIBL. 16 REF.Article

INDO STUDY OF THE ANION RADICALS OF ACETIC ACID AND ACETAMIDE. NONPLANARITY AND BARRIERS TO METHYL GROUP ROTATIONSURYANARAYANA D; SEVILLA MD.1980; J. PHYS. CHEM.; ISSN 0022-3654; USA; DA. 1980; VOL. 84; NO 23; PP. 3045-3049; BIBL. 18 REF.Article

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