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  1. No Access

    Article

    The importance of conformational search: a test case on the catalytic cycle of the Suzuki–Miyaura cross-coupling

    Conformational diversity is an often neglected aspect in computational studies of transition metal complexes, even when relatively large systems are involved. The importance of conformational searches is illus...

    Maria Besora, Ataualpa A. C. Braga, Gregori Ujaque… in Theoretical Chemistry Accounts (2011)

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    Article

    The role of amide ligands in the stabilization of Pd(II) tricoordinated complexes: is the Pd–NR2 bond order single or higher?

    The existence of tricoordinated Pd(II) complexes has been a matter of controversy for a long time. The recent X-ray characterization of a family of Pd complexes [PdArXL] allowed to certify the existence of tru...

    Salvador Moncho, Gregori Ujaque, Pablo Espinet… in Theoretical Chemistry Accounts (2009)

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    Article

    Different van der Waals radii for organic and inorganic halogen atoms: a significant improvement in IMOMM performance

    The discrepancies between X-ray and integrated molecular orbital molecular mechanics computed geometries for Os(H)2Cl2(PiPr3)2 and Ir(H)2Cl(PtBu2 Ph)2 are explained by the inadequacy of the default molecular mec...

    Gregori Ujaque, Feliu Maseras, Odile Eisenstein in Theoretical Chemistry Accounts (1997)

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    Article

    A theoretical evaluation of steric and electronic effects on the structure of [OSO4 (NR3)] (NR3 = bulky chiral alkaloid derivative) complexes

    The novel theoretical scheme IMOMM, integrating ab initio and molecular mechanics contributions in a single geometry optimization process, is applied to the structural determination of different [OsO4(NR3)] (NR3 ...

    Gregori Ujaque, Febu Maseras, Agustí Lledós in Theoretica chimica acta (1996)