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Conformational theoretical study of substituted and non-substituted N-aralkyl-2-aminoindans and its relation with dopaminergic activity

By Rodriguez L.J., Medina Y., Suarez-Roca H., de Angel B.M., Israel A., Charris J.E., E. Lopez S., Caldera J.A., Angel-Guio J.E. in (2003)

Elsevier

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Transition structures and energetics for the Cope rearrangement of cis-1,2-divinylcyclopropane: an ab initio study

By Zora M., Ozkan I., Danisman M.F. in (2003)

Elsevier

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Functional sets in quantum chemistry as fundamental elements of parametric methods

By Ruette F., Marcantognini S.A.M., Karasiev V.V. in (2003)

Elsevier

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Limits in the second-order response of [M(H 2 imXdt) (H 2 imYdt)] neutral complexes (M=Ni, Pd, Pt; H 2 imXdt=monoanion of imidazolidine-2-chalcogenone-4,5-dithione; X=O, S, Se; Y=O, S, Se; X<>Y): a pure theoretical study based on TD-DFT approach and ZORA formalism

By Romaniello P., Lelj F. in (2003)

Elsevier

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Semiempirical calculation of electronic spectra of organic compounds by using the improved method of new- electron repulsion integral

By Nakayama N., Nagashima U. in (2003)

Elsevier

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Theoretical studies of rotational barriers of dithiocarbamate ligands in the square planar complexes TM(L)(L')(H 2 dtc) (TM=Ir, Rh)

By Ariafard A., Asli M.D., Aghabozorg H., Aghabozorg H., Monajjemi M. in (2003)

Elsevier

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The molecular intrinsic characteristic contours (MICCs) of some small organic molecules

By Gong L.-D., Zhao D.-X., Yang Z.-Z. in (2003)

Elsevier

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Equilibrium structures and hyperfine parameters of some fluorinated hydrocarbon radical cations: a DFT B3LYP and MP2 study

By Li W.-Z., Huang M.-B. in (2003)

Elsevier

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Theoretical investigation of electroluminescent material 1,4-distyrylbenzene derivatives

By Wang B.-C., Chang J.-C., Pan J.-H., Xue C., Luo F.-T. in (2003)

Elsevier

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Quantum molecular modeling of free radical saccharides from hyaluronan

By Adrian-Scotto M., Ben Abdallah K., Mallet G., Vasilescu D. in (2003)

Elsevier

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