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CYCLIC CLUSTER CALCULATION ON THE ELECTRONIC STRUCTURE OF ALPHA -QUARTZ AND OF ITS VACANCYDEAK P; GIBER J.1982; PHYS. LETT. SECT. A; ISSN 0375-9601; NLD; DA. 1982; VOL. 88; NO 5; PP. 237-240; BIBL. 20 REF.Article

LIGAND BASED REDOX SERIESVLCEK AA.1982; COORD. CHEM. REV.; ISSN 0010-8545; NLD; DA. 1982; VOL. 43; PP. 39-62; BIBL. 37 REF.Conference Paper

Molecular orbital approaches to the calculation of vibrational circular dichroismFREEDMAN, T. B; NAFIE, L. A.Journal of physical chemistry (1952). 1984, Vol 88, Num 3, pp 496-500, issn 0022-3654Article

Non-empirical descriptors of sub-molecular polarity and dispersive interactions in reversed-phase HPLCKALISZAN, R; OSMIALOWSKI, K; TOMELLINI, S. A et al.Chromatographia (Wiesbaden). 1985, Vol 20, Num 12, pp 705-708, issn 0009-5893Article

Theoretical studies of interstitials in graphiteABRAHAMSON, J; MACLAGAN, R.G.A.R.Carbon (New York, NY). 1984, Vol 22, Num 3, pp 291-295, issn 0008-6223Article

Structure électronique du cristal TlClEHVARESTOV, R. A; BELEVICH, I. V; KOTOMIN, E. A et al.Fizika tverdogo tela. 1986, Vol 28, Num 4, pp 1254-1256, issn 0367-3294Article

Calcul de la structure électronique de l'ion d'impureté cuivre monovalent dans la phase photosensible d'un verre photochrome d'halogénure d'argentZAKHAROV, V. K; KUCHINSKIJ, S. A; SHCHEGOLEV, B. F et al.Fizika i himiâ stekla. 1984, Vol 10, Num 3, pp 320-324, issn 0132-6651Article

Calcul du spectre d'énergie du cristal de silicium contenant des lacunes par une méthode semi-empirique dans le cadre des représentations d'orbitales moléculairesVERNER, V. D; NICHUGOVSKIJ, D. K; FOMINYKH, S. V et al.Fizika tverdogo tela. 1983, Vol 25, Num 10, pp 3009-3011, issn 0367-3294Article

COMMENTS ON DE BRUIJN'S CRITICISMS ON THE PAPER ENTITLED AND IMPROVED LCAO SCF METHOD FOR THREE-DIMENSIONAL SOLIDSPERKINS PG; MARWAHA AK; STEWART JJP et al.1982; THEOR. CHIM. ACTA; ISSN 0040-5744; DEU; DA. 1982; VOL. 61; NO 4; PP. 401-402; BIBL. 1 REF.Article

COMPARAISON DES STRUCTURES DES ETATS DE TRANSITION DE L'ISOMERISATION ACETALDEHYDE-ALCOOL VINYLIQUE, CALCULEES PAR LES METHODES QUANTOCHIMIQUES SCF LCAO MOFAUSTOV VI; IOFIT SS.1982; Z. FIZ. HIM.; ISSN 0044-4537; SUN; DA. 1982; VOL. 56; NO 9; PP. 2226-2230; BIBL. 13 REF.Article

PROGRAMME POUR LE CALCUL DE LA STRUCTURE ELECTRONIQUE DES MOLECULES, COMPLEXES ET CLUSTERS A L'APPROXIMATION CNDOVOJTYUK AA; MAZALOV LN.1982; ZURNAL STRUKTURNOJ HIMII; ISSN 0136-7463; SUN; DA. 1982; VOL. 23; NO 5; PP. 181-182; BIBL. 8 REF.Article

ETUDE QUANTOCHIMIQUE DE L'INTERACTION DES MOLECULES DE CO AVEC LES ATOMES ET IONS DES ELEMENTS DE LA 2EME PERIODE. III. CALCUL DES COMPLEXES B3+.CO ET B+.COSOLOV'EV VV; ZHOGOLEV DA.1981; Z. STRUKT. HIM.; ISSN 0136-7463; SUN; DA. 1981; VOL. 22; NO 5; PP. 45-50; BIBL. 4 REF.Article

QUANTUM-CHEMICAL STUDY OF THE EFFECT OF BUTADIENE INTERACTION WITH ANIONIC ACTIVE SITES ON THE POLYMER MICROSTRUCTUREERUSSALIMSKY GB; KORMER VA.1980; EUROP. POLYM. J.; GBR; DA. 1980; VOL. 16; NO 6; PP. 467-470; BIBL. 11 REF.Article

ETUDE SUR MODELES DES REACTIONS DE SUBSTITUTION DES COORDINATS DANS LES COMPLEXES OCTAEDRIQUES DES METAUX DE TRANSITION, PAR LA METHODE CNDOSHOKHIREV NV; SCHASTNEV PV.1980; KOORDIN. KHIM.; SUN; DA. 1980; VOL. 6; NO 8; PP. 1177-1182; BIBL. 12 REF.Article

MOLECULAR ORBITAL CALCULATIONS FOR GLYCINE CRYSTALSLATAJKA Z; RATAJCZAK H.1979; J. PHYS. CHEM.; ISSN 0022-3654; USA; DA. 1979; VOL. 83; NO 21; PP. 2785-2787; BIBL. 18 REF.Article

CALCULATIONS WITH THE CNDO METHOD ON CLUSTERS OF SILVER ATOMS.HEAD JD; MITCHELL KAR.1978; MOLEC. PHYS.; GBR; DA. 1978; VOL. 35; NO 6; PP. 1681-1695; BIBL. 31 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

THEORETICAL STUDY OF CONFORMATIONAL PROCESSES IN SULFUR DIIMIDESKRISHNAN RAGHAVACHARI; HADDON RC.1983; JOURNAL OF PHYSICAL CHEMISTRY; ISSN 0022-3654; USA; DA. 1983; VOL. 87; NO 8; PP. 1308-1312; BIBL. 21 REF.Article

CONFORMATIONS OF METHYLCYCLOOCTANE. A COMBINED ITERATIVE FORCE FIELD-CNDO APPROACHABDI S; YAVARI I; ASKARI M et al.1981; J. MOL. STRUCT.; ISSN 0022-2860; NLD; DA. 1981; VOL. 76; NO 1; PP. 37-41; BIBL. 13 REF.Article

AN EFFICIENT MOLECULAR ORBITAL APPROACH FOR A SIMULTANEOUS EVALUATION OF THE VIBRATIONAL CIRCULAR DICHROISM AND ABSORPTION INTENSITIESPOLAVARAPU PL; CHANDRASEKHAR J.1981; CHEM. PHYS. LETT.; ISSN 0009-2614; NLD; DA. 1981; VOL. 84; NO 3; PP. 587-592; BIBL. 21 REF.Article

MOLECULAR ORBITAL CALCULATIONS FOR THE HCL CRYSTALLATAJKA Z; RATAJCZAK H.1979; CHEM. PHYS. LETTERS; NLD; DA. 1979; VOL. 66; NO 2; PP. 262-264; BIBL. 18 REF.Article

DIPOLE MOMENT DERIVATIVES, POLAR TENSORS, AND EFFECTIVE CHARGE OF AMMONIA AND PHOSPHINE.BASSI ABMS; BRUNS RE.1976; J. PHYS. CHEM.; U.S.A.; DA. 1976; VOL. 80; NO 25; PP. 2768-2770; BIBL. 12 REF.Article

COMMENT ON AN IMPROVED LCAO SCF METHOD FOR THREE-DIMENSIONAL SOLIDSDE BRUIJN S.1982; THEOR. CHIM. ACTA; ISSN 0040-5744; DEU; DA. 1982; VOL. 61; NO 4; PP. 397-400; BIBL. 13 REF.Article

QUANTUM CHEMICAL STUDIES ON THE CONFORMATIONAL STRUCTURE OF BACTERIAL PEPTIDOGLYCAN. III: CNDO AND INDO CALCULATIONS ON THE N-ACETYL-GLUCOSAMINEYADAV JS; BARNICKEL G; BRADACZEK H et al.1982; J. THEOR. BIOL.; ISSN 0022-5193; GBR; DA. 1982; VOL. 95; NO 1; PP. 167-179; BIBL. 23 REF.Article

THE T2<-E TRANSITION AT THE CU IMPURITY IN THE ZNS CRYSTALLIEGENER CM.1981; PHYS. LETT. SECT. A; ISSN 0375-9601; NLD; DA. 1981; VOL. 81; NO 8; PP. 473-474; BIBL. 11 REF.Article

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