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Results 1 to 25 of 188

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The ground and excited states of polyenyl radicals C2n-1H2n+1 (n=2-13): A valence bond studyYAN LUO; LINGCHUN SONG; WEI WU et al.ChemPhysChem (Print). 2004, Vol 5, Num 4, pp 515-528, issn 1439-4235, 14 p.Article

On the coupling of multi-configuration self-consistent-field and density-functional informationSTOLL, Hermann.Chemical physics letters. 2003, Vol 376, Num 1-2, pp 141-147, issn 0009-2614, 7 p.Article

A valence bond analysis of electronic degeneracies in Jahn-Teller systems: Low-lying states of the cyclopentadienyl radical and cationZILBERG, Shmuel; HAAS, Yehuda.Journal of the American Chemical Society. 2002, Vol 124, Num 36, pp 10683-10691, issn 0002-7863, 9 p.Article

Semi-empirical valence bond models of conjugated alkenes with donor and acceptor substituentsJIAN WU; COOPER, David L.PCCP. Physical chemistry chemical physics (Print). 2001, Vol 3, Num 12, pp 2419-2423, issn 1463-9076Conference Paper

Valence-bond studies of the head-to-tail dimer od ClO2HARCOURT, R. D.Journal of physical chemistry (1952). 1993, Vol 97, Num 7, pp 1351-1355, issn 0022-3654Article

Covalent, ionic and resonating single bondsGJERGJI SINI; MAITRE, P; HIBERTY, P. C et al.Journal of molecular structure. Theochem. 1991, Vol 229, pp 163-188, issn 0166-1280, 26 p.Article

Ab initio thermochemistry for unsaturated C2 hydrocarbonsWU, C. J; CARTER, E. A.Journal of physical chemistry (1952). 1991, Vol 95, Num 21, pp 8352-8363, issn 0022-3654Article

On the historical development of the valence bond method and the non-orthogonality problemLOWDIN, P. O.Journal of molecular structure. Theochem. 1991, Vol 229, pp 1-14, issn 0166-1280, 14 p.Article

On the nature of the oxygen double bondMCWEENY, R.Journal of molecular structure. Theochem. 1991, Vol 229, pp 29-38, issn 0166-1280, 10 p.Article

Some ab initio Valence-bond calculations for NO2HARCOURT, R. D.Journal of the chemical society. Faraday transactions. 1991, Vol 87, Num 8, pp 1089-1095Article

Valence bonds in the main group elements. Generalized valence bond descriptionMESSMER, R. P.Journal of the American Chemical Society. 1991, Vol 113, Num 2, pp 433-440, issn 0002-7863Article

Analysis of MO-CI wavefunctions in terms of valence-bond structuresHIBERTY, P. C.Studies in physical and theoretical chemistry. 1990, Vol 64, pp 221-250, issn 0167-6881, 30 p.Article

The hierarchy of VB determinants and how to exploit it through magnetic hamiltoniansMALRIEU, J.-P.Studies in physical and theoretical chemistry. 1990, Vol 64, pp 135-175, issn 0167-6881, 41 p.Article

Ab initio study of destabilized π-conjugated systems with large π-overlap: sulfur trimethylene and chlorine trimethylene cation. Electrostatics as a dominant factor in multiple bonding for second-row elementsRAJCA, A; KEE HAG LEE.Journal of the American Chemical Society. 1989, Vol 111, Num 12, pp 4166-4171, issn 0002-7863, 6 p.Article

The role of d functions in sulfur oxide moleculesPATTERSON, C. H; MESSMER, R. P.Journal of the American Chemical Society. 1989, Vol 111, Num 20, pp 8059-8060, issn 0002-7863, 2 p.Article

Modern valence bond theoryCOOPER, D. L; GERRATT, J; RAIMONDI, M et al.Advances in chemical physics. 1987, Vol 69, pp 319-397, issn 0065-2385Article

Nonclassical distortions at multiple bondsTRINQUIER, G; MALRIEU, J.-P.Journal of the American Chemical Society. 1987, Vol 109, Num 18, pp 5303-5315, issn 0002-7863Article

Orthogonalized atomic orbitals and the interpretation of valence bond wavefunctionsOHANESSIAN, G; HIBERTY, P. C.Chemical physics letters. 1987, Vol 137, Num 5, pp 437-440, issn 0009-2614Article

Spin alignment in organic high-spin molecules. A Heisenberg Hamiltonian approachTEKI, Y; TAKUI, T; KITANO, M et al.Chemical physics letters. 1987, Vol 142, Num 3-4, pp 181-186, issn 0009-2614Article

A revised set of values of single-bond radii derived from the observed interatomic distances in metals by correction for bond number and resonance energyPAULING, L; KAMB, B.Proceedings of the National Academy of Sciences of the United States of America. 1986, Vol 83, Num 11, pp 3569-3571, issn 0027-8424Article

Generalized valence bond description of the bonding in [1.1.1]propellaneMESSMER, R. P; SCHULTZ, P. A.Journal of the American Chemical Society. 1986, Vol 108, Num 23, pp 7407-7408, issn 0002-7863Article

Semiempirical valence bond potential energy surfaces for the alkali trimers. II: The M'M2 systemsVARANDAS, A. J. C; MORAIS, V. M. F; PAIS, A. A. C. C et al.Molecular physics (Print). 1986, Vol 58, Num 2, pp 285-297, issn 0026-8976Article

Etude théorique de la délocalisation électronique par la méthode Valence Bond = Theoretical study of electron delocalization using the valence bond methodOHANESSIAN, Gilles; HIBERTY, Philippe.1986, 165 pThesis

The bonding, dipole moment, and charge distribution in the lowest singlet and triplet states of CH2Li2ALVARADO-SWAISGOOD, A. E; HARRISON, J. F.Journal of physical chemistry (1952). 1985, Vol 89, Num 1, pp 62-67, issn 0022-3654Article

A nonempirical Heisenberg Hamiltonian for the study of conjugated hydrocarbons. Ground-state conformational studiesSAID, M; MAYNAU, D; MALRIEU, J.-P et al.Journal of the American Chemical Society. 1984, Vol 106, Num 3, pp 571-579, issn 0002-7863Article

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