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MOLECULAR SCF CALCULATIONS TO MODEL(111) SURFACE STATES AND RELAXATION OF DIAMOND.SNYDER LC; WASSERMAN Z.1978; SURF. SCI.; NETHERL.; DA. 1978; VOL. 71; NO 2; PP. 407-413; BIBL. 17 REF.Article

UNCONDITIONAL CONVERGENCE IN SCF THEORY: A GENERAL LEVEL SHIFT TECHNIQUE.CARBO R; HERNANDEZ JA; SANZ F et al.1977; CHEM. PHYS. LETTERS; NETHERL.; DA. 1977; VOL. 47; NO 3; PP. 581-583; BIBL. 10 REF.Article

EFFECTIVE CONVERGENCE TO COMPLETE ORBITAL BASES AND TO THE ATOMIC HARTREE-FOCK LIMIT THROUGH SYSTEMATIC SEQUENCES OF GAUSSIAN PRIMITIVESSCHMIDT MW; RUEDENBERG K.1979; J. CHEM. PHYS.; ISSN 0021-9606; USA; DA. 1979; VOL. 71; NO 10; PP. 3951-3962; BIBL. 21 REF.Article

COMMENTS ON "HAM/3, A SEMI-EMPIRICAL MO THEORY".DE BRUIJN S.1977; CHEM. PHYS. LETTERS; NETHERL.; DA. 1977; VOL. 52; NO 1; PP. 76-79; BIBL. 5 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

A STUDY OF THE VARIATIONAL CONVERGENCE OF THE F CENTRE ENERGY LEVELS OF LIFTENNYSON J; MURREL JN.1981; MOL. PHYS.; ISSN 0026-8976; GBR; DA. 1981; VOL. 42; NO 2; PP. 297-305; BIBL. 28 REF.Article

SELF-CONSISTENT MOLECULAR ORBITAL METHODS. XVIII. CONSTRAINTS AND STABILITY IN HARTREE-FOCK THEORY.SEEGER R; POPLE JA.1977; J. CHEM. PHYS.; U.S.A.; DA. 1977; VOL. 66; NO 7; PP. 3045-3050; BIBL. 12 REF.Article

ELECTRONIC STRUCTURE OF THIOSPINEL MINERALS: RESULTS FROM MO CALCULATIONSVAUGHAN DJ; TOSSELL JA.1981; AM. MINERAL.; ISSN 0003-004X; USA; DA. 1981; VOL. 66; NO 11-12; PP. 1250-1253; BIBL. 16 REF.Article

A COMPARATIVE ANALYSIS OF VARIOUS GRADIENT METHODS FOR GEOMETRY OPTIMIZATION AT THE AB INITIO SCF-MO LEVELBERNARDI F; BOTTONI A; TONACHINI G et al.1981; J. MOL. STRUCT.; ISSN 0022-2860; NLD; DA. 1981; VOL. 86; NO 1-2; PP. 123-129; BIBL. 15 REF.Article

SIMPLIFIED ORBITAL OPTIMIZATION IN MULTICONFIGURATION SELF-CONSISTENT FIELD THEORY BY SINGULAR VALUE DECOMPOSITIONPOLEZZO S.1980; CHEM. PHYS. LETT.; ISSN 0009-2614; NLD; DA. 1980; VOL. 75; NO 2; PP. 303-306; BIBL. 7 REF.Article

Modified milk-stool on wurtzite layer model for Si(111) 7×7 surface reconstructionSNYDER, L. C.Surface science. 1984, Vol 140, Num 1, pp 101-107, issn 0039-6028Article

On the relation between semi-empirical MO methods and rigorous methods in quantum chemistryLINDHOLM, E; ASBRINK, L; MANNE, R et al.Physica scripta (Print). 1983, Vol 28, Num 3, pp 377-380, issn 0031-8949Article

Conformational transitions and geometry differences between low-energy conformers of N-acetyl-N'-methyl alanineamide: ab an initio study at the 4-21G level with gradient relaxed geometriesSCHAFER, L; KLIMKOWSKI, V. J; MOMANY, F. A et al.Biopolymers. 1984, Vol 23, Num 11, pp 2335-2347, issn 0006-3525, 1Article

Ab initio computation of the enthalpies of some gas-phase hydration reactionsDEL BENE, J. E; METTEE, H. D; FRISCH, M. J et al.Journal of physical chemistry (1952). 1983, Vol 87, Num 17, pp 3279-3282, issn 0022-3654Article

A quantum-chemical study of complexes of platinum with purine basesTULUB, A. A.Russian journal of inorganic chemistry. 1990, Vol 35, Num 8, pp 1176-1178, issn 0036-0236Article

Ab initio self-consistent-field molecular-orbital calculations on AlO4 centres in alpha-quartz. IIMOMBOURQUETTE, M. J; WEIL, J. A.Canadian journal of physics (Print). 1985, Vol 63, Num 10, pp 1282-1293, issn 0008-4204Article

Quantum chemical study of the bond activation for NO adsorbed on a Cu surfaceFERNANDEZ-GARCIA, M; CONESA, J. C; ILLAS, F et al.Solid state ionics. 1993, Vol 63-65, pp 777-780, issn 0167-2738Conference Paper

Photoemission, inverse photoemission, and ab initio SCF investigations of the electronic structure of polyimideMEYER, H. M. III; WAGENER, T. J; WEAVER, J. H et al.Chemical physics letters. 1989, Vol 164, Num 5, pp 527-532, issn 0009-2614Article

Demarcation and integration of gridded dataMCDOWELL, R. S; GRIER, D. L; STREITWIESER, A. JR et al.Computers & chemistry. 1985, Vol 9, Num 3, pp 165-169, issn 0097-8485Article

Conversion of thiourea dioxides to dioxygenBURGESS, E. M; ZOLLER, U; BURGER, R. L. JR et al.Journal of the American Chemical Society. 1984, Vol 106, Num 4, pp 1128-1130, issn 0002-7863Article

A principle of linear covariance for quantum mechanics and the electronic structure theory of molecules and other atom clustersSINANOGLU, O.Theoretica chimica acta. 1984, Vol 65, Num 4, pp 233-242, issn 0040-5744Article

Ab initio and pseudopotential calculations on the singlet and triplet states of the disilyne isomersKALCHER, J; SAX, A; OLBRICH, G et al.International journal of quantum chemistry. 1984, Vol 25, Num 3, pp 543-552, issn 0020-7608Article

Solution polymerization of N-tert-alkylacrylamides catalyzed by ZnCl2. I: Study of the structure of complexesZURAKOWSKA-ORSZAGH, J; KAIM, A.Journal of polymer science. Polymer letters edition. 1984, Vol 22, Num 12, pp 649-657, issn 0360-6384Article

Comment on ab initio molecular orbital calculation of the methyl nitrite syn-anti isomerization potentialFARNELL, L; OGILVIE, J. F.Chemical physics letters. 1989, Vol 156, Num 1, pp 129-130, issn 0009-2614Article

A brief survey of the basic theoretical arguments on molecular structures and chemical bondingsLEROY, G.Journal of molecular structure. 1983, Vol 103, pp 45-56, issn 0022-2860, specArticle

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