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Results 1 to 25 of 55

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QUANTUM ORGANIC PHOTOCHEMISTRY. III. MOLECULAR ORBITAL CALCULATIONS FOR 3NPI AND 3PI PI STATES OF POLYENONES.BAIRD NC; WEST RM.1973; MOLEC. PHOTOCHEM.; U.S.A.; DA. 1973; VOL. 5; NO 2; PP. 209-221; BIBL. 1 P.Article

SEMIEMPIRISCHE SCF-LCAO-MO-RECHNUNGEN ALS ZUORDNUNGSHILFE FUER 13C-CHEMISCHE VERSCHIEBUNGEN. = CALCULS SCF-LCAO-MO SEMI-EMPIRIQUES COMME AUXILIAIRES DANS L'ATTRIBUTION DES DEPLACEMENTS CHIMIQUES DE 13CSTERK H; SCHMIDT HW.1975; Z. NATURFORSCH., A; DTSCH.; DA. 1975; VOL. 30; NO 9; PP. 1185-1187; ABS. ANGL.; BIBL. 7 REF.Article

CALCUL DES INTEGRALES A DEUX CENTRES DANS LES METHODES SEMI-EMPIRIQUES DE CHIMIE QUANTIQUEVADASH PI; CHERNYAVSKIJ LI; ZISLIN VM et al.1977; ZH. STRUKT. KHIM.; S.S.S.R.; DA. 1977; VOL. 18; NO 5; PP. 795-798; BIBL. 8 REF.Article

A NEW TYPE OF SEMI-EMPIRICAL MOLECULAR ORBITAL METHOD FOR LARGE MOLECULESKIKUCHI O; HOPFINCHER AJ; KLOPMAN G et al.1979; J. THEOR. BIOL.; USA; DA. 1979; VOL. 77; NO 1; PP. 129-139; BIBL. 13 REF.Article

CALCULS QUANTIQUES DES STRUCTURES ELECTRONIQUES ET PROPRIETES DES MOLECULES DANS LE CADRE DES APPROXIMATIONS NDO. I. FONDEMENTS DE L'APPROXIMATION NDO ET METHODES DE PARAMETRISATIONKLIMENKO NM; ZYUBIN AS; CHARKIN OP et al.1977; ZH. STRUKT. KHIM.; S.S.S.R.; DA. 1977; VOL. 18; NO 2; PP. 348-374; BIBL. 2 P.Article

ON BRIDGING THE GAP BETWEEN EXTENDED HUECKEL AND NDO TYPE LCAO-MO THEORIESSPANGET LARSEN J.1980; THEOR. CHIM. ACTA; DEU; DA. 1980; VOL. 55; NO 2; PP. 165-172; BIBL. 21 REF.Article

WECHSELWIRKUNGEN GERICHTETER LADUNGSVERTEILUNGEN. I. IRDO (INTERMEDIATE RETENTION OF DIFFERENTIAL OVERLOP)-BERECHNUNGEN ZUM EINFLUSS DES EINSAMEN ELEKTRONENPAARS AM STICKSTOFF AUF DIE RELATIVE ACIDITAET DES BETA -PICOLINS.BIRNER P; KOEHLER HJ; WEISS C et al.1975; INTERNATION. J. QUANTUM CHEM.; U.S.A.; DA. 1975; VOL. 9; NO 5; PP. 917-922; ABS. ANGL. FR.; BIBL. 16 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

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

ETUDE DE L'INFLUENCE MUTUELLE DES COORDINATS DANS LES COMPOSES DE COORDINATION A L'AIDE DE LA THEORIE DES PERTURBATIONS DANS LE CADRE DE LA METHODE LCAO MOPOPOV NA.1976; KOORDIN. KHIM.; S.S.S.R.; DA. 1976; VOL. 2; NO 9; PP. 1155-1163; BIBL. 5 REF.Article

THEORETICAL CONFORMATIONAL ANALYSIS OF ORGANIC MOLECULES.GOLEBIEWSKI A; PARCZEWSKI A.1974; CHEM. REV.; U.S.A.; DA. 1974; VOL. 74; NO 5; PP. 519-530; BIBL. 2 P.Article

STROENIE MOLEKUL I KHIMICHESKAYA SVYAZ'. II. KVANTOVOKHIMICHESKIE RASCHETY SOEDINENIJ PERCKHODNYKH EHLEMENTOV. = STRUCTURE DES MOLECULES ET LIAISON CHIMIQUE. II. CALCULS DE CHIMIE QUANTIQUE POUR LES COMPOSES D'ELEMENTS DE TRANSITIONDYATKINA ME; ROZENBERG EL.1974; MOSKVA; VINITI; DA. 1974; PP. 1-138; BIBL. 3 P. 1/2; (ITOGI NAUKI TEKH.)Book

Bond orbital models. II: Construction of zero-non-bonding-overlap hybrids and their use in approximate molecular computationsBARONE, V; DEL RE, G; LAMI, A et al.Journal of molecular structure. 1983, Vol 105, Num 1-2, pp 191-200, issn 0022-2860Article

GROUND STATES OF MOLECULES. XXXVIII. THE MNDO METHOD. APPROXIMATIONS AND PARAMETERS.DEWAR MJS; THIEL W.1977; J. AMER. CHEM. SOC.; U.S.A.; DA. 1977; VOL. 99; NO 15; PP. 4899-4907; BIBL. 49 REF.Article

STABIL'NOST I STRUKTURA GAZOOBRAZNYKH NEORGANICHESKIKH MOLEKUL. = STABILITE ET STRUCTURE DES MOLECULES MINERALES A L'ETAT GAZEUXCHARKIN OP.1976; MOSKVA; VINITI; DA. 1976; PP. 1-110; BIBL. 3 P. 1/2; (ITOGI NAUKI TEKH., SER. STR. MOL. KHIM. SVYAZ 4)Book

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

ETUDE THEORIQUE DES SPECTRES ELECTRONIQUES DES AZINESBOLOTIN VA; ZURBA VB; KRUGLYAK NE et al.1974; LITOV. FIZ. SBOR.; S.S.S.R.; DA. 1974; VOL. 14; NO 4; PP. 561-571; ABS. ANGL.; BIBL. 21 REF.Article

IST HEXAZIN STABIL. = L'HEXAZINE EST-ELLE STABLE.HUBER H.1982; ANGEW. CHEM.; ISSN 0044-8249; DEU; DA. 1982; VOL. 94; NO 1; PP. 71-72; BIBL. 4 REF.Article

ELECTRONIC STATES OF MOLECULES AND ATOM CLUSTERS: FOUNDATIONS AND PROSPECTS OF SEMIEMPIRICAL METHODSDEL RE G; BERTHIER G; SERRE J et al.1980; LECT. NOTES CHEM.; ISSN 0342-4901; DEU; DA. 1980; NO 13; 185 P.; BIBL. 18 P.Serial Issue

RESONANCE INTEGRALS IN SEMI-EMPIRICAL MO THEORIES.DE BRUIJN S.1978; CHEM. PHYS. LETTERS; NETHERL.; DA. 1978; VOL. 54; NO 3; PP. 399-406; BIBL. 29 REF.Article

QUELQUES PROBLEMES DE LA CHIMIE QUANTIQUE DES COMPOSES DE COORDINATIONBERSUKER IB.1977; FIZ. MOLEK., U.S.S.R.; S.S.S.R.; DA. 1977; NO 5; PP. 58-69; ABS. ANGL.; BIBL. 22 REF.Article

MATRIX ELEMENTS FOR AN APPROXIMATE AB INITIO PI -ELECTRON THEORY.PILKINGTON PW; NEELY SC.1976; INTERNATION. J. QUANTUM CHEM.; U.S.A.; DA. 1976; VOL. 10; NO 3; PP. 473-493; ABS. FR. ALLEM.; BIBL. 21 REF.Article

STILBENE. A CRITICAL COMMENTARY AND SOME NEW CALCULATIONS ON ITS STRUCTURE AND ISOMERIZATIONGREGORY AR; WILLIAMS DF.1979; J. PHYS. CHEM.; ISSN 0022-3654; USA; DA. 1979; VOL. 83; NO 20; PP. 2652-2662; BIBL. 104 REF.Article

MOLECULAR INTEGRALS IN THE APPROXIMATE CALCULATION OF ELECTRONIC STRUCTURE.COOK DB.1977; THEOR. CHIM. ACTA; ALLEM.; DA. 1977; VOL. 46; NO 4; PP. 291-305; BIBL. 8 REF.Article

SCF-CI PERTURBATION THEORY OF SUBSTITUENT EFFECT. A NOTE ON DEWAR F, M METHOD.PONEC R.1976; COLLECT. CZECHOSL. CHEM. COMMUNIC.; CZECHOSL.; DA. 1976; VOL. 41; NO 4; PP. 1105-1110; BIBL. 8 REF.Article

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