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Results 1 to 25 of 126

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Notes on Valence Bond Structures for S2N2 and Related SystemsHARCOURT, Richard D.ChemPhysChem (Print). 2013, Vol 14, Num 12, pp 2859-2864, issn 1439-4235, 6 p.Article

1,3,5-Cyclohexatriene captured in computro; the importance of resonanceVAN LENTHE, J. H; HAVENITH, R. W. A; DIJKSTRA, F et al.Chemical physics letters. 2002, Vol 361, Num 3-4, pp 203-208, issn 0009-2614Article

Valence bond studies of O2 and O2- : a note on one-electron and two-electron transfer resonancesHARCOURT, R. D.Journal of physical chemistry (1952). 1992, Vol 96, Num 19, pp 7616-7619, issn 0022-3654Article

Ab initio valence bond cluster expansion for an alternating infinite chain of hydrogen atomsPOSHUSTA, R. D; KLEIN, D. J.Journal of molecular structure. Theochem. 1991, Vol 229, pp 103-113, issn 0166-1280, 11 p.Article

On the evaluation of non-orthogonal matrix elementsVERBEEK, J; VAN LENTHE, J. H.Journal of molecular structure. Theochem. 1991, Vol 229, pp 115-137, issn 0166-1280, 23 p.Article

Valence bond approach to the pariser-parr-pople hamiltonian and its application to simple π-electron systemsLI, X; PALDUS, J.Journal of molecular structure. Theochem. 1991, Vol 229, pp 249-278, issn 0166-1280, 30 p.Article

Correlation energy and the use of Linnett-type orbitals in VB calculations for benzene and pyridineAMOVILLI, C; HARCOURT, R. D; MCWEENY, R et al.Chemical physics letters. 1991, Vol 187, Num 5, pp 494-499, issn 0009-2614Article

Diagrammatic valence bond theorySOOS, Z. G; RAMASESHA, S.Studies in physical and theoretical chemistry. 1990, Vol 64, pp 81-109, issn 0167-6881, 29 p.Article

Recent developments in the bond orbital resonance theoryZIVKOVIC, T. P.Studies in physical and theoretical chemistry. 1990, Vol 64, pp 437-467, issn 0167-6881, 31 p.Article

The triatomic helium molecular ion by ab initio valence bond theoryPOSHUSTA, R. D.Studies in physical and theoretical chemistry. 1990, Vol 64, pp 179-193, issn 0167-6881, 15 p.Article

Valence bond calculations and the interaction of groups of atomsGALLUP, G. A.Studies in physical and theoretical chemistry. 1990, Vol 64, pp 195-219, issn 0167-6881, 25 p.Article

Diatomics-in-molecules treatment of NH3POLAK, R; VOJTIK, J.Molecular physics (Print). 1989, Vol 68, Num 2, pp 447-454, issn 0026-8976Article

Photoelectron spectroscopy and chemical bonding: valence bond model viewpointMESSMER, R. P; SCHULTZ, P. A; LAMSON, S. H et al.A.C.S. symposium series. 1989, Vol 394, pp 199-212, issn 0097-6156, 14 p.Article

The origins of the different bonding features in SiH5- and CH5-; a valence bond curve crossing modelSINI, G; HIBERTY, P. C; SHAIK, S. S et al.Journal of the Chemical Society. Chemical communications. 1989, Num 12, pp 772-774, issn 0022-4936, 3 p.Article

Theoretical studies of bridging-ligand effects in quadruply bonded dichromium(II) compounds. III: The first complete geometry optimizations of transition-metal dimer complexesDAVY, R. D; HALL, M. B.Journal of the American Chemical Society. 1989, Vol 111, Num 4, pp 1268-1275, issn 0002-7863, 8 p.Article

Computer generation of generalized Wheland polynomialsKOPECKY, K. J; RANDIC, M.Computers & chemistry. 1987, Vol 11, Num 1, pp 29-40, issn 0097-8485Article

Bond formation in momentum spaceCOOPER, D. L; ALLAN, N. L.Journal of the Chemical Society. Faraday Transactions II. 1987, Vol 83, Num 2, pp 449-460, issn 0300-9238Article

Density polarization and chemical reactivityNALEWAJSKI, R. F; KONINSKI, M.Zeitschrift für Naturforschung. Teil A : Physik, physikalische Chemie, Kosmophysik. 1987, Vol 42, Num 5, pp 451-462, issn 0340-4811Article

The electronic structure of CH2 and the cycloaddition reaction of methylene with etheneSIRONI, M; RAIMONDI, M; COOPER, D. L et al.Journal of the Chemical Society. Faraday Transactions II. 1987, Vol 83, Num 9, pp 1651-1661, issn 0300-9238Article

Comment on Valence-bond theory and the evaluation of electronic energy matrix elements between nonorthogonal Slater determinants. ReplyGALLUP, G. A; BALINT-KURTI, G. G.Physical review. A, General physics. 1986, Vol 34, Num 1, pp 671-672, issn 0556-2791Article

Valence and molecular structureJUG, K; EPIOTIS, N. D; BUSS, S et al.Journal of the American Chemical Society. 1986, Vol 108, Num 13, pp 3640-3644, issn 0002-7863Article

Ab initio study of the X~, ã, Ã and B~ states of formaldehydeBELL, S; CRIGHTON, J. S.Journal of the Chemical Society. Faraday Transactions II. 1985, Vol 81, Num 12, pp 1813-1830, issn 0300-9238Article

Electronic structure calculations on R-NO2 species, R=H, CH3, NH2, HO, and FMARYNICK, D. S; RAY, A. K; FRY, J. L et al.Chemical physics letters. 1985, Vol 116, Num 5, pp 429-433, issn 0009-2614Article

Symmetry aspects of diatomics-in-molecules (DIM) calculations. II: Construction of symmetry-adapted diatomic fragment subspacesVOJTIK, J.International journal of quantum chemistry. 1985, Vol 28, Num 6, pp 943-955, issn 0020-7608, part 2Article

Ab initio valence bond calculations and the spin-paired diradical character of S2N2SKREZENEK, F. L; HARCOUT, R. D.Journal of the American Chemical Society. 1984, Vol 106, Num 14, pp 3934-3936, issn 0002-7863Article

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