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APROXIMACIONES NO-EMPIRICAS EN LA TEORIA LCAO-MO: FUNDAMENTOS Y APLICACIONES. = APPROXIMATIONS NON EMPIRIQUES DE LA THEORIE LCAO-MO: FONDEMENTS ET APPLICATIONSCARBO R; ARNAU C.1978; AFINIDAD; ESP.; DA. 1978; VOL. 35; NO 354; PP. 171-179; ABS. ANGL. CATALAN; BIBL. 32 REF.Article

STRUCTURE DU CATION DIAZONIUMKOTOV AV; LEBEDEV VL.1977; ZH. FIZ. KHIM.; S.S.S.R.; DA. 1977; VOL. 51; NO 10; PP. 2492-2494; BIBL. 15 REF.Article

CALCUL DES DERIVEES PAR RAPPORT AUX PARAMETRES EN FONCTION DES ENERGIES DES ORBITALES MOLECULAIRES ET DES COEFFICIENTS DES ORBITALES ATOMIQUES DANS LES METHODES MO LCAOAKHREM AA; GRUSHETSKIJ KM; SOKOLOV YU A et al.1977; DOKL. AKAD. NAUK S.S.S.R.; S.S.S.R.; DA. 1977; VOL. 232; NO 4; PP. 828-831; BIBL. 6 REF.Article

CALCUL DES DERIVEES D'ORDRE QUELCONQUE, PAR RAPPORT A UN PARAMETRE, DE L'ENERGIE ELECTRONIQUE GLOBALE D'UNE MOLECULE DANS LES METHODES MO LCAOGRUSHETSKIJ KM; SOKOLOV YU A; AKHREM AA et al.1978; VESCI AKAD. NAVUK B.S.S.R., KHIM. NAVUK; SUN; DA. 1978; NO 3; PP. 129-131; ABS. ENG; BIBL. 8 REF.Article

CALCUL QUANTOMECANIQUE DE LA VITESSE DE L'ECHANGE ELECTRONIQUE DANS LE SYSTEME MANGANATE-PERMANGANATEGORODYSKIJ AV; DVALI VG; DOGONADZE RR et al.1979; UKR. HIM. Z.; ISSN 0041-6045; UKR; DA. 1979; VOL. 45; NO 10; PP. 915-919; BIBL. 8 REF.Article

MO-LCAO-BERECHNUNGEN AN POLYMETHINEN. X: ZUSAMMENHAENGE ZWISCHEN STRUKTUR UND EIGENSCHAFTEN ORGANISCHER FARBSTOFFE MIT POLYMETHIN-GRUNDCHROMOPHOR. I = CALCULS MO-LCAO SUR DES POLYMETHINES. X: RELATIONS ENTRE LA STRUCTURE ET LES PROPRIETES DE COLORANTS ORGANIQUES AYANT UN GROUPE POLYMETHINIQUE COMME CHROMOPHORE DE BASE. IHARTMANN H.1979; J. SIGNALAUFZEICHN.-MATER.; DDR; DA. 1979; VOL. 7; NO 2; PP. 101-118; ABS. RUS/ENG; BIBL. 108 REF.Article

L.C.A.O. METHODS FOR BAND STRUCTURE CALCULATIONS OF POLYMERS.ANDRE JM; DELHALLE J.sdIN: ELECTRON. STRUCT. PROP. POLYM. N.A.T.O. ADV. STUDY INST. CONF.; NAMUR; 1977; S.L.; DA. S.D.; PP. (12P.); BIBL. 29 P.Conference Paper

ETUDE QUANTOCHIMIQUE DU MECANISME DU STADE INITIAL DE LA REACTION D'OXYDATION DU TRIMETHYLBORE PAR L'OXYGENE MOLECULAIREVYSHINSKIJ NN; KOKOREV VN; ABRONIN IA et al.1977; DOKL. AKAD. NAUK S.S.S.R.; S.S.S.R.; DA. 1977; VOL. 236; NO 4; PP. 883-885; BIBL. 5 REF.Article

ETUDE THEORIQUE DE LA CYCLOADDITION DE L'OZONE SUR L'ETHYLENE.LEROY G; SANA M.1976; TETRAHEDRON; G.B.; DA. 1976; VOL. 32; NO 12; PP. 1379-1382; ABS. ANGL.; BIBL. 18 REF.Article

PRINCIPES DE SELECTION ET D'ANALYSE QUANTIQUE DES COMPLEXES SUPERFICIELS "MINIMAUX" DANS LES METHODES A AMASCHUVYLKIN ND; ZHIDOMIROV GM.1981; Z. FIZ. HIM.; ISSN 0044-4537; SUN; DA. 1981; VOL. 55; NO 1; PP. 1-11; BIBL. 52 REF.Article

SIGMA -FACTORISATION METHOD: A NEW DEVELOPMENT OF MOLECULAR-ORBITAL THEORIES BASED ON ONE-CENTRE APPROXIMATION OF ATOMIC AND MOLECULAR DENSITIESNIUKKANEN AW; GRIBOV LA.1983; THEORETICA CHIMICA ACTA; ISSN 0040-5744; DEU; DA. 1983; VOL. 62; NO 5; PP. 443-460; BIBL. 26 REF.Article

VALENCE STATES OF TITANIUM ATOMS IN NONSTOICHIOMETRIC CARBIDES: X-RAY EMISSION SPECTRA AND CLUSTER CALCULATIONSGUBANOV VA; KURMAEV EZ; ELLIS DE et al.1981; JOURNAL OF PHYSICS. C. SOLID STATE PHYSICS; ISSN 0022-3719; GBR; DA. 1981; VOL. 14; NO 35; PP. 5567-5574; BIBL. 20 REF.Article

APPROCHE SUCCESSIVE DE LA CONSTRUCTION D'UN POTENTIEL MODELE POUR LES ELECTRONS DE VALENCEBAGATUR'YANTS AA; KUZ'MINSKIJ MB; ZHIDOMIROV GM et al.1981; Z. FIZ. HIM.; ISSN 0044-4537; SUN; DA. 1981; VOL. 55; NO 11; PP. 2752-2758; BIBL. 8 REF.Article

BASIS SET CONSIDERATIONS FOR THE CALCULATION OF GRADIENTS IN THE LCAO FORMALISMALMLOF J; HELGAKER T.1981; CHEM. PHYS. LETT.; ISSN 0009-2614; NLD; DA. 1981; VOL. 83; NO 1; PP. 125-128; BIBL. 14 REF.Article

THE ELECTRONIC STRUCTURE OF POLYDIACETYLENES: CYCLIC VERSUS LINEAR MODELSBALASUBRAMANIAN K; YARKONY DR.1980; CHEM. PHYS. LETTERS; NLD; DA. 1980; VOL. 70; NO 2; PP. 374-378; BIBL. 42 REF.Article

A PROPOSAL FOR THE CALCULATION OF THE CORRELATION ENERGY USING A ONE-CENTER EXPANSION IN LARGER MOLECULESLADIK J; CIZEK J.1980; J. CHEM. PHYS.; ISSN 0021-9606; USA; DA. 1980; VOL. 73; NO 5; PP. 2357-2359; BIBL. 11 REF.Article

AB INITIO TECHNIQUES FOR GROUND STATE CALCULATIONS ON POLYMERSKERTESZ M; KOLLER J; AZMAN A et al.1980; LECTURE NOTES PHYS.; DEU; DA. 1980; NO 113; PP. 56-79; BIBL. 42 REF.Conference Paper

EXPLORATORY ANALYSIS OF THE INFLUENCE OF SUBSTITUTIONAL IMPURITIES ON THE ELECTRONIC PROPERTIES OF POLY (SULFUR NITRIDE).PARRY DE; THOMAS JM.1978; J. POLYM. SCI., POLYM. PHYS. ED.; U.S.A.; DA. 1978; VOL. 16; NO 6; PP. 1023-1029; BIBL. 27 REF.Article

CALCUL DES DERIVEES D'ORDRE QUELCONQUE, PAR RAPPORT A UN PARAMETRE DES ENERGIES DES ORBITALES MOLECULAIRES ET DES COEFFICIENTS DES ORBITALES ATOMIQUES DANS LES METHODES LCAO MO.GRUSHETSKIJ KM; SOKOLOV YU A; AKHREM AA et al.1978; VESCI AKAD. NAVUK B.S.S.R., KHIM. NAVUK; SUN; DA. 1978; NO 2; PP. 18-22; ABS. ENG; BIBL. 6 REF.Article

AN XALPHA OPTIMIZED ATOMIC ORBITAL BASIS.BURSTEN BE; JENSEN JR; FENSKE RF et al.1978; J. CHEM. PHYS.; U.S.A.; DA. 1978; VOL. 68; NO 7; PP. 3320-3321; BIBL. 4 REF.Article

THE LCAO REPRESENTATION OF XALPHA -SW MOLECULAR ORBITALS.BURSTEN BE; FENSKE RF.1977; J. CHEM. PHYS.; U.S.A.; DA. 1977; VOL. 67; NO 7; PP. 3138-3145; BIBL. 32 REF.Article

ETUDE DES CATIONS D'OXAZOLIUM PAR LA METHODE SCF LCAO MOVYSOTSKIJ YU B; KOVACH NA; SHVAJKA OP et al.1977; KHIM. GETEROCIKL. SOEDIN., LATV. S.S.R.; S.S.S.R.; DA. 1977; NO 9; PP. 1186-1191; BIBL. 15 REF.Article

A MAXIMUM BOND ORDER PRINCIPLE.JUG K.1977; J. AMER. CHEM. SOC.; U.S.A.; DA. 1977; VOL. 99; NO 24; PP. 7800-7805; BIBL. 24 REF.Article

ENERGY BAND STRUCTURE OF HIGHLY CONDUCTING POLYMERS.LADIK JJ.sdIN: ELECTRON. STRUCT. PROP. POLYM. N.A.T.O. ADV. STUDY INST. CONF.; NAMUR; 1977; S.L.; DA. S.D.; PP. (5P.); BIBL. 34 REF.Conference Paper

THE SILVER HALIDES: A LOCALIZED MOLECULAR ORBITAL TREATMENT. III.SAHYUN MRV.1978; J. PHOTOGR. SCI.; GBR; DA. 1978; VOL. 26; NO 1; PP. 15-20; ABS. FRE/GER/ITA; BIBL. 26 REF.Article

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