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Results 1 to 25 of 152

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EQUIVALENT SPHERICAL HARMONICS.SCHMELZER A.1977; INTERNATION. J. QUANTUM CHEM.; U.S.A.; DA. 1977; VOL. 11; NO 4; PP. 561-576; ABS. FR. ALLEM.; BIBL. 16 REF.Article

HYBRID ORBITALS AND THE RUNGE-LENZ VECTOR.LOHR LL JR.1976; INTERNATION. J. QUANTUM CHEM.; U.S.A.; DA. 1976; VOL. 10; NO 5; PP. 799-809; ABS. FR. ALLEM.; BIBL. 22 REF.Article

HALOGENURES ALCALINS: UN MODELE INCLUANT UNE DELOCALISATION A COURTE DISTANCE. APPLICATION A LA STABILITE RELATIVE DES DIVERS ARRANGEMENTS CRISTALLINS.JULG A; MARINELLI F.1976; INTERNATION. J. QUANTUM CHEM.; U.S.A.; DA. 1976; VOL. 10; NO 6; PP. 1037-1047; ABS. ANGL. ALLEM.; BIBL. 37 REF.Article

GENERALIZED HYBRID ORBITALS.KIRKWOOD EF; COOK DB.1977; THEOR. CHIM. ACTA; ALLEM.; DA. 1977; VOL. 44; NO 2; PP. 139-163; BIBL. 31 REF.Article

HYBRID MOLECULAR ORBITALS FOR REACTING SYSTEMS: ELUCIDATION OF REACTIVE DOMAINSFUJIMOTO H; KOGA N; ENDO M et al.1981; TETRAHEDRON LETT.; ISSN 0040-4039; GBR; DA. 1981; VOL. 22; NO 35; PP. 3427-3430; BIBL. 8 REF.Article

A COUPLED FRAGMENT MOLECULAR ORBITAL METHOD FOR INTERACTING SYSTEMSFUJIMOTO H; KOGA N; FUKUI K et al.1981; J. AM. CHEM. SOC.; ISSN 0002-7863; USA; DA. 1981; VOL. 103; NO 25; PP. 7452-7457; BIBL. 49 REF.Article

THE SIMULATED AB INITIO MOLECULAR ORBITAL (SAMO) METHOD: APPLICATION TO SECOND-ROW ELEMENTSDUKE BJ; O'LEARY B.1980; CHEM. PHYS. LETTERS; NLD; DA. 1980; VOL. 69; NO 3; PP. 517-520; BIBL. 15 REF.Article

A NEW EMPIRICAL METHOD TO CALCULATE AVERAGE MOLECULAR POLARIZABILITIESMILLER KJ; SAVCHIK JA.1979; J. AMER. CHEM. SOC.; USA; DA. 1979; VOL. 101; NO 24; PP. 7206-7213; BIBL. 27 REF.Article

ON THE PAIRWISE NONORTHOGONALITY PROBLEM IN QUANTUM CHEMISTRY.ZIVKOVIC T; MAKSIC ZB.1976; CROAT. CHEM. ACTA; YUGOSL.; DA. 1976; VOL. 48; NO 3; PP. 301-307; ABS. YUGOSL.; BIBL. 14 REF.Article

Program for generating directed hybrid atomic orbitals to facilitate Fock matrix transference in SAMO-type proceduresBÁLINT, I; BÁN, M. I.Computers & chemistry. 1983, Vol 7, Num 4, pp 199-202, issn 0097-8485Article

Local effect of Na adsorption on Cu(111)YU, S; BAHRIM, B; MAKARENKO, B et al.Surface science. 2012, Vol 606, Num 21-22, pp 1700-1704, issn 0039-6028, 5 p.Article

A CNDO method for bonding energy calculation of isovalent and isoelectronic impurities in tetrahedral semiconductorsVOLKOV, D. A; FISTUL, V. I.Physica status solidi. B. Basic research. 1991, Vol 167, Num 1, pp K9-K11, issn 0370-1972Article

Symmetry adapted ligand group orbitals and analytical compositions of hybrid orbitals in ABn type moleculesDHAR, S. K.Journal of coordination chemistry. 1993, Vol 29, Num 1-2, pp 17-26, issn 0095-8972Article

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

The relations between the valence angles of sp3-hybridized central atoms for all possible local symmetriesKLAHN, B.Journal of molecular structure. 1983, Vol 104, Num 1-2, pp 49-77, issn 0022-2860Article

The topology of coordination polyhedra and their rearrangementsKING, R. B.Polyhedron. 1994, Vol 13, Num 13, pp 2005-2016, issn 0277-5387Conference Paper

THE VALENCE-BOND SELF-CONSISTENT FIELD METHOD (VB-SCF): THEORY AND TEST CALCULATIONSVAN LENTHE JH; BALINT KURTI GG.1983; JOURNAL OF CHEMICAL PHYSICS; ISSN 0021-9606; USA; DA. 1983; VOL. 78; NO 9; PP. 5699-5713; BIBL. 54 REF.Article

A SIMPLE PARAMETRIC PROCEDURE FOR SATURATED HYDROCARBONS BASED ON THE TRANSFERABILITY OF FOCK MATRIX ELEMENTSCASTRO EA; FERNANDEZ FM.1980; REV. ROUM. CHIM.; ISSN 0035-3930; ROM; DA. 1980; VOL. 25; NO 4; PP. 455-458; BIBL. 21 REF.Article

MAXIMUM OVERLAP APPROXIMATION CALCULATIONS ON POLYATOMIC MOLECULES. III: NATURE OF THE MAXIMUM OVERLAP CRITERIONBOCA R; PELIKAN P; VALKO L et al.1979; CHEM. ZVESTI; CSK; DA. 1979; VOL. 33; NO 3; PP. 289-299; ABS. RUS; BIBL. 30 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

THE INCLUSION OF 3D ORBITALS IN HYBRID ORBITALS. A VALENCE-BOND STUDY ON NH3MACLAGAN RGAR.1982; CHEM. PHYS. LETT.; ISSN 0009-2614; NLD; DA. 1982; VOL. 90; NO 4; PP. 322-324; BIBL. 7 REF.Article

MAXIMUM AND MINIMUM OVERLAP, LOCALIZED, AND HYBRID ORBITALS FOR ATOMS AND MOLECULES BY MEANS OF ORTHONORMALITY-CONSTRAINED VARIATION.MORIKAWA T; I'HAYA YJ.1978; INTERNATION. J. QUANTUM CHEM.; USA; DA. 1978; VOL. 13; NO 2; PP. 199-206; ABS. FRE/GER; BIBL. 12 REF.Article

ON THE PROJECTION APPROACH TO INTERPRETATION OF CHEMICAL VALENCE CONCEPTSPOLAK R.1978; COLLECT. CZECHOSL. CHEM. COMMUNIC.; CSK; DA. 1978; VOL. 43; NO 12; PP. 3292-3296; BIBL. 16 REF.Article

THE APPROXIMATE CALCULATION OF MOLECULAR ELECTRONIC STRUCTURES AS A THEORY OF VALENCECOOK DB.1978; STRUCT. AND BONDG; DEU; DA. 1978; VOL. 35; PP. 37-86; BIBL. 30 REF.Article

LINEAR COMBINATION OF HYBRID ORBITALS: ACYCLIC ALKANES.PASTERNAK R; MEYER AY.1977; THEOR. CHIM. ACTA; ALLEM.; DA. 1977; VOL. 43; NO 4; PP. 287-297; BIBL. 1 P.Article

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