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Results 1 to 25 of 76

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CALCULATIONS OF THE ISOTROPIC NUCLEAR SPIN SPIN COUPLING CONSTANTS FOR H2O, NH3 AND CH4.MAESTRO M; MOCCIA R; ZANDOMENEGHI M et al.1974; CHEM. PHYS. LETTERS; NETHERL.; DA. 1974; VOL. 28; NO 3; PP. 373-376; BIBL. 17 REF.Article

MOLECULAR GEOMETRY AND THE MULLIKEN-WALSH MOLECULAR ORBITAL MODEL. AN AB INITIO STUDY.BUENKER RJ; PEYERIMHOFF SD.1974; CHEM. REV.; U.S.A.; DA. 1974; VOL. 74; NO 2; PP. 127-188; BIBL. 3 P.Article

PROGRAMME DE TRANSFORMATION DES OM CANONIQUES EN OM LOCALISEES PAR LA METHODE DE BOYSZAKZHEVSKIJ VG; KLIMENKO NM; CHARKIN OP et al.1976; ZH. STRUKT. KHIM.; S.S.S.R.; DA. 1976; VOL. 17; NO 3; PP. 545-546; BIBL. 7 REF.Article

A HYPERVIRIAL THEOREM ASPECT OF KOOPMANS' THEOREMISIHARA M.1982; BULL. CHEM. SOC. JPN.; ISSN 0009-2673; JPN; DA. 1982; VOL. 55; NO 5; PP. 1392-1394; BIBL. 9 REF.Article

THE "WAVEFUNCTION" OF A SMALL REGION OF A LARGE MOLECULE AND "LOCAL-CANONICAL" MOLECULAR ORBITALS.PETERS D.1977; J. CHEM. PHYS.; U.S.A.; DA. 1977; VOL. 67; NO 3; PP. 1284-1285; BIBL. 7 REF.Article

LIMITS ON THE LOCALIZED INTERPRETATION OF MOLECULAR ORBITAL WAVEFUNCTIONS.DAUDEL R; STEPHENS ME; KAPUY E et al.1976; CHEM. PHYS. LETTERS; NETHERL.; DA. 1976; VOL. 40; NO 2; PP. 194-198; BIBL. 31 REF.Article

PSEUDO-EIGENVALUE EQUATION FOR NATURAL ORBITALS OF TWO-ELECTRON SYSTEMS AND LONG RANGE BEHAVIORSILVERSTONE HJ; CARROLL DP; METZGER RM et al.1979; J. CHEM. PHYS.; USA; DA. 1979; VOL. 70; NO 12; PP. 5919-5921; BIBL. 19 REF.Article

MANY BODY PERTURBATION METHODS IN A DISCRETE ORBITAL BASIS: APPLICATION TO CH4 AND NE.PRIME S; ROBB MA.1976; THEOR. CHIM. ACTA; ALLEM.; DA. 1976; VOL. 42; NO 2; PP. 181-192; BIBL. 17 REF.Article

THE TRANSFERABILITY OF MOLECULAR FRAGMENT CANONICAL ORBITALS.LICHTENBERGER DL; FENSKE RF.1976; J. CHEM. PHYS.; U.S.A.; DA. 1976; VOL. 64; NO 11; PP. 4247-4264; BIBL. 33 REF.Article

UNCONSTRAINED EXCHANGE LOCALIZATION AND DISTANT ORBITAL TAILS.LEVY M.1976; J. CHEM. PHYS.; U.S.A.; DA. 1976; VOL. 65; NO 6; PP. 2473-2475; BIBL. 21 REF.Article

CIRCULANT ORBITALS AND THE ELECTRON-CORRELATION PROBLEMPAUNCZ R; MIN CHO CHEN; PARR RG et al.1982; PROC. NATL. ACAD. SCI. U.S.A., PHYS. SCI.; ISSN 0273-1142; USA; DA. 1982; VOL. 79; NO 2; PP. 705-709; BIBL. 12 REF.Article

PERTURBATION THEORY AND THE EFFECTS OF SUBSTITUTION IN SQUARE AND BIPYRAMIDAL SIGMA -BONDED COMPOUNDSSHUSTOROVICH E.1979; J. AMER. CHEM. SOC.; USA; DA. 1979; VOL. 101; NO 4; PP. 792-796; BIBL. 36 REF.Article

ORBITALES MOLECULAIRES, ORBITALES EQUIVALENTES, STRUCTURE ELECTRONIQUE DES COMPOSES DE COORDINATION ET PROBLEME DE L'INFLUENCE RECIPROQUE DES COORDINATSPOPOV NA.1976; KOORDIN. KHIM.; S.S.S.R.; DA. 1976; VOL. 2; NO 10; PP. 1340-1351; BIBL. 7 REF.Article

SELECTIVE SUMMATION IN GENERALIZED PERTURBED HARTREE-FOCK THEORYMCDOWELL K.1982; J. CHEM. PHYS.; ISSN 0021-9606; USA; DA. 1982; VOL. 76; NO 11; PP. 5427-5440; BIBL. 26 REF.Article

A COMPARATIVE STUDY OF THE CONVERGENCE CHARACTERISTICS OF MODIFIED VIRTUAL ORBITALS WITHIN AN ORBITALLY ORDERED CL- EXPANSIONCOOPER IL; POUNDER CNM.1982; JOURNAL OF CHEMICAL PHYSICS; ISSN 0021-9606; USA; DA. 1982; VOL. 77; NO 10; PP. 5045-5052; BIBL. 16 REF.Article

DO WALSH-ORBITALS "EXIST".HONEGGER E; HEILBRONNER E; SCHMELZER A et al.1982; NOUV. J. CHIM.; ISSN 0398-9836; FRA; DA. 1982; VOL. 6; NO 11; PP. 519-526; ABS. FRE; BIBL. 27 REF.Article

CIRCULANT ORBITALS FOR ATOMS AND MOLECULESPARR RG; MIN BO CHEN.1981; PROC. NATL. ACAD. SCI. U.S.A., PHYS. SCI.; ISSN 0273-1142; USA; DA. 1981; VOL. 78; NO 3; PP. 1323-1326; BIBL. 6 REF.Article

MOLECULAR ORBITAL THEORY OF SUPERNUCLEOPHILES: COMPLEMENTARY CRITERIA AND SUPPORTING EVIDENCEENGLAND WB; KOVACIC P; HANRAHAN SM et al.1980; J. ORG. CHEM.; USA; DA. 1980; VOL. 45; NO 11; PP. 2057-2063; BIBL. 34 REF.Article

ETUDE DES CORRELATIONS DES ELECTRONS PI DANS LES POLYENES PAIRS EN UTILISANT DES ORBITALES CANONIQUES ET LOCALISEESKUPRIEVICH VA; KLIMENKO VE; SHRAMKO OV et al.1977; TEOR. EKSPER. KHIM., U.S.S.R.; S.S.S.R.; DA. 1977; VOL. 13; NO 6; PP. 723-730; BIBL. 12 REF.Article

LOCALIZED MOLECULAR ORBITALS FOR POLYATOMIC MOLECULES. III. MONOCYCLIC AROMATIC RINGS.KLEIER DA; DIXON DA; LIPSCOMB WN et al.1975; THEOR. CHIM. ACTA; ALLEM.; DA. 1975; VOL. 40; NO 1; PP. 33-45; BIBL. 16 REF.Article

PNO-CI (PAIR-NATURAL-ORBITAL CONFIGURATION INTERACTION) AND CEPA-PNO (COUPLED ELECTRON PAIR APPROXIMATION WITH PAIR NATURAL ORBITALS) CALCULATIONS OF MOLECULAR SYSTEMS. IV. THE MOLECULES N2, F2, C2H2, C2H4, AND C2H6.AHLRICHS R; LISCHKA H; ZURAWSKI B et al.1975; J. CHEM. PHYS.; U.S.A.; DA. 1975; VOL. 63; NO 11; PP. 4685-4694; BIBL. 44 REF.Article

TIME-DEPENDENT PERTURBATION THEORY IN TRANSANNULAR PI -SYSTEMSBOHM MC.1982; J. MOL. STRUCT.; ISSN 0022-2860; NLD; DA. 1982; VOL. 87; NO 4; PP. 335-343; BIBL. 27 REF.Article

APPLICATION DE LA THEORIE DE PERTURBATION AUX INTERACTIONS LOCALES DANS LES MOLECULES: COUPLAGE SIGMA -PI DANS LES TRANSITIONS PI PI * ET CONSTANTES DE COUPLAGE EN RESONANCE MAGNETIQUE NUCLEAIRE.DENIS A.1976; AO-CNRS-13000; FR.; DA. 1976; PP. (204P.); BIBL. DISSEM.; (THESE DOCT. ES SCI. PHYS.; PIERRE ET MARIE CURIE PARIS 6)Thesis

LOCALIZED MOLECULAR ORBITAL ENERGIES WITHIN THE CNDO/BW FORMULATIONTSENG TJ; WHITEHEAD MA.1982; JOURNAL OF COMPUTATIONAL CHEMISTRY; ISSN 0192-8651; USA; DA. 1982; VOL. 3; NO 4; PP. 552-555; BIBL. 20 REF.Article

A CDOE/INDO LMO STUDY OF THE NUCLEAR SPIN-SPIN COUPLING CONSTANTS BETWEEN DIRECTLY BONDED C-H AND C-C ATOMSVAN ALSENOY C; FIGEYS HP; GEERLINGS P et al.1980; THEOR. CHIM. ACTA; DEU; DA. 1980; VOL. 55; NO 2; PP. 87-101; BIBL. 86 REF.Article

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