Pascal and Francis Bibliographic Databases

Help

Search results

Your search

kw.\*:("LOCALIZED ORBITAL")

Document Type [dt]

A-Z Z-A Frequency ↓ Frequency ↑
Export in CSV

Publication Year[py]

A-Z Z-A Frequency ↓ Frequency ↑
Export in CSV

Discipline (document) [di]

A-Z Z-A Frequency ↓ Frequency ↑
Export in CSV

Language

A-Z Z-A Frequency ↓ Frequency ↑
Export in CSV

Author Country

A-Z Z-A Frequency ↓ Frequency ↑
Export in CSV

Results 1 to 25 of 427

  • Page / 18
Export

Selection :

  • and

NEW LOCALIZED-ORBITAL METHOD FOR CALCULATING THE ELECTRONIC STRUCTURE OF MOLECULES AND SOLIDS: COVALENT SEMICONDUCTORSLOUIE SG.1980; PHYS. REV. B; ISSN 0163-1829; USA; DA. 1980; VOL. 22; NO 4; PP. 1933-1945; BIBL. 39 REF.Article

TOPOLOGICAL LOCALIZED MOLECULAR ORBITALS. I: A LOCALIZATION METHODIN THE HMO FRAMERWORKPANIAGUA JC; MOYANO A; TEL LM et al.1983; THEORETICA CHIMICA ACTA; ISSN 0040-5744; DEU; DA. 1983; VOL. 62; NO 3; PP. 265-275; BIBL. 20 REF.Article

CALCULATION OF THE TOTAL ENERGY OF A METALCALLAWAY J; ZOU X; BAGAYOKO D et al.1982; PHYS. LETT. SECT. A; ISSN 0375-9601; NLD; DA. 1982; VOL. 89; NO 2; PP. 86-88; BIBL. 8 REF.Article

THE SELECTION OF ANGLES FOR EFFECTING TRANSFORMATIONS OF ORBITAL PAIRS IN LOCALISATION PROCESSESHUNTER JA.1979; CHEM. PHYS. LETTERS; NLD; DA. 1979; VOL. 68; NO 1; PP. 199-202; BIBL. 8 REF.Article

SUPERCONDUCTIVITY ORIGINATING FROM QUASI-ORBITAL ELECTRONS. I. THE MODEL OF QUASI-ORBITAL CONDUCTION ELECTRONS.KRUGER E.1978; PHYS. STATUS SOLIDI, B; ALLEM.; DA. 1978; VOL. 85; NO 1; PP. 261-270; ABS. ALLEM.; BIBL. 9 REF.Article

NON-ORTHOGONAL LOCALIZED ORBITALS TO STUDY DELOCALIZATION EFFECTSMAYER I.1982; CHEM. PHYS. LETT.; ISSN 0009-2614; NLD; DA. 1982; VOL. 89; NO 5; PP. 390-394; BIBL. 10 REF.Article

STRUCTURAL EQUIVALENCE IN MOLECULESGLIDEWELL C.1982; INORG. CHIM. ACTA; ISSN 0020-1693; ITA; DA. 1982; VOL. 64; NO 2; PP. 67-69; BIBL. 14 REF.Article

ON THE USE OF ATOM-LOCALIZED MOLECULAR ORBITALSSAHINI VE; SAVIN A.1981; Z. NATURFORSCH., A; ISSN 0340-4811; DEU; DA. 1981; VOL. 36; NO 4; PP. 415-416; BIBL. 18 REF.Article

A GENERAL METHOD FOR THE INTERPRETATION OF SECOND ORDER PROPERTIES IN TERMS OF LOCALISED ORBITALSVAN ALSENOY C; GEERLINGS P; FIGEYS HP et al.1979; BULL. SOC. CHIM. BELGES; BEL; DA. 1979; VOL. 88; NO 4; PP. 197-203; BIBL. 22 REF.Article

RELATIONSHIP BETWEEN ORTHOGONALIZATION AND ORBITAL LOCALIZATION PROCEDURES.LEVY B; BERTHIER G.1977; INTERNATION. J. QUANTUM CHEM.; U.S.A.; DA. 1977; VOL. 12; NO 3; PP. 579-590; ABS. FR. ALLEM.; BIBL. 15 REF.Article

VIBRATIONAL CIRCULAR DICHROISM THEORY: A LOCALIZED MOLECULAR ORBITAL MODEL.NAFIE LA; WALNUT TH.1977; CHEM. PHYS. LETTERS; NETHERL.; DA. 1977; VOL. 49; NO 3; PP. 441-446; BIBL. 12 REF.Article

LOCALIZED-MUFFIN-TIN-ORBITAL BASIS FOR ATOMIC-CLUSTER CALCULATIONS WITHIN THE LOCAL-DENSITY FORMALISMHARRIS J; PAINTER GS.1980; PHYS. REV. B; ISSN 0163-1829; USA; DA. 1980; VOL. 22; NO 6; PP. 2614-2625; BIBL. 12 REF.Article

ON THE HARTREE-FOCK THEORY OF LOCAL REGIONS IN MOLECULESSTOLL H; WAGENBLAST G; PREUSS H et al.1978; J. AMER. CHEM. SOC.; USA; DA. 1978; VOL. 100; NO 24; PP. 7742-7743; BIBL. 7 REF.Article

CALCULATION OF CNDO CHARACTERS ORDERS WITH ACCOUNT OF VIRTUAL PARS ORBITAL CONTRIBUTIONSFRATEV F; POLANSKY OE; NIKOLOV P et al.1978; Z. NATURFORSCH. A; DEU; DA. 1978; VOL. 33; NO 10; PP. 1173-1178; ABS. ENG; BIBL. 10 REF.Article

INNER PRODUCT REPRESENTATIONS OF MANY-ELECTRON INTEGRALS.OKNINSKI A.1976; BULL. ACAD. POLON. SCI., SCI. CHIM.; POLOGNE; DA. 1976; VOL. 24; NO 4; PP. 263-266; ABS. RUSSE; BIBL. 8 REF.Article

New approach to minimal basis set with localized orbitals: basic aspects and simple examplesHOSHINO, T; ASADA, T; TERAKURA, K et al.Physical review. B, Condensed matter. 1985, Vol 31, Num 4, pp 2005-2013, issn 0163-1829Article

NON-ORTHOGONAL ORBITALS IN INTERMEDIATE VALENCY.STEVENS KWH.1978; J. PHYS. C; G.B.; DA. 1978; VOL. 11; NO 5; PP. 985-996; BIBL. 10 REF.Article

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

Interaction of chemical bonds: strictly localized wave functions in orthogonal basisSURJAN, P. R.Physical review. A, General physics. 1984, Vol 30, Num 1, pp 43-50, issn 0556-2791Article

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

Parametrization and comparative analysis of the BFGS optimization algorithm for the determination of optimum linear coefficientsKARI, R.International journal of quantum chemistry. 1984, Vol 25, Num 2, pp 321-329, issn 0020-7608Article

Large scale electronic structure calculationsGALLI, G; PARRINELLO, M.Physical review letters. 1992, Vol 69, Num 24, pp 3547-3550, issn 0031-9007Article

Pictorial representation of three-dimensional electron distributions through a perspective view of contour diagrams in a set of parallel planesGILBERT, M. M; DONN, J. J; PEIRCE, M et al.Journal of computational chemistry. 1985, Vol 6, Num 3, pp 209-215, issn 0192-8651Article

Recursion method with plane wave basis for band structure calculationsBRÜSTEL, U; UNGER, K.Physica status solidi. B. Basic research. 1984, Vol 123, Num 1, pp 229-236, issn 0370-1972Article

Localization and delocalization. II: Role of overlap in interbond interactionsMAYER, I; SURJAN, P. R.The Journal of chemical physics. 1984, Vol 80, Num 11, pp 5649-5658, issn 0021-9606Article

  • Page / 18