Publicacións en colaboración con investigadores/as de Universidade de Santiago de Compostela (24)

2006

  1. 3D comparative structural study of 6-hydroxy-4-methyl-5,7-dinitrocoumarin using experimental and theoretical approaches

    Structural Chemistry, Vol. 17, Núm. 5, pp. 459-464

2001

  1. AIM characterization of hydrogen bonds in dimers of methoxymethane

    Journal of Molecular Structure: THEOCHEM, Vol. 541, Núm. 1-3, pp. 149-158

  2. Synthesis and structural study of pyrimidyl carbocyclic analogues of nucleosides based on cyclopentene rings

    Nucleosides, Nucleotides and Nucleic Acids, Vol. 20, Núm. 4-7, pp. 999-1002

1997

  1. Conformational analysis of model compounds of vitamin D by theoretical calculations

    Journal of Computational Chemistry, Vol. 18, Núm. 13, pp. 1647-1655

1992

  1. Structure-activity relationships in verapamil and analogues using molecular mechanics calculations

    International Journal of Pharmaceutics, Vol. 79, Núm. 1-3, pp. 199-203

1991

  1. Ab initio conformational studies of peroxides. Part 2. A 6-31G* study of various cyclic peroxides

    Journal of Molecular Structure: THEOCHEM, Vol. 235, Núm. 1-2, pp. 25-37

  2. An ab initio conformational analysis of isobutylamine and diisopropylamine

    Journal of Molecular Structure: THEOCHEM, Vol. 251, Núm. C, pp. 319-326

1990

  1. Ab initio gradient conformational analysis of polyazocyclohexanes:1,4-diazocyclohexane, 1,3-diazocyclohexane and 1,3,5-triazocyclohexane

    Journal of Molecular Structure: THEOCHEM, Vol. 205, Núm. C, pp. 223-234

  2. Ab initio studies of molecules with N-C-O units. Part I. Methylaminomethanol, 1-methoxymethylamine and 1-methoxy-N-N-dimethyl-methylamine

    Journal of Molecular Structure: THEOCHEM, Vol. 205, Núm. C, pp. 235-244

1989

  1. A study of the molecular structure of cocaine using molecular mechanics and NMR

    Journal of Molecular Structure, Vol. 195, Núm. C, pp. 325-333

  2. AB initio gradient optimized molecular geometry and conformational analysis of 1,2-propanediol at the 4-21G level

    Journal of Molecular Structure: THEOCHEM, Vol. 184, Núm. 3-4, pp. 323-342

  3. Ab initio-gradient optimized molecular geometry and conformational analysis of 2-methoxyethanol at the 4-21G level

    Journal of Molecular Structure: THEOCHEM, Vol. 188, Núm. 1-2, pp. 95-104

  4. An ab initio gradient study of trimethylhydrazine

    Journal of Molecular Structure: THEOCHEM, Vol. 184, Núm. 3-4, pp. 311-322

  5. Conformational analysis of polyfunctional amino compounds by molecular mechanics. Part II. 1,2-Ethanediamine, 1,3-propanediamine and 1,4-diazacyclohexanes

    Journal of Molecular Structure, Vol. 193, Núm. C, pp. 263-277

  6. Conformational analysis of polyfunctional amino compounds by molecular mechanics. Part III. 1,3,5-Triazacyclohexanes, 2,5,7,10-tetrazabicyclo[4.4.0]-decanes and 1,3,5,7-tetrazabicyclo[3.3.1]nonanes

    Journal of Molecular Structure, Vol. 195, Núm. C, pp. 89-101

  7. Conformational analysis of vitamin D3 derivatives by molecular mechanics. Part II. 1α,25-dihydroxyvitamin D3 and analogues

    Journal of Molecular Structure, Vol. 213, Núm. C, pp. 297-307

  8. Molecular mechanics of peroxides. II. Cyclic compounds

    Journal of Computational Chemistry, Vol. 10, Núm. 7, pp. 911-920

  9. Study of the geometric trends and rotational constants of 1-fluoro-2-propanol and 2-fluoropropanol by Ab Initio calculations

    Tetrahedron Computer Methodology, Vol. 2, Núm. 2, pp. 85-92

1988

  1. Ab initio-gradient optimized molecular geometry and conformational analysis of 1,3-propanediol at the 4-21G level

    Journal of Molecular Structure: THEOCHEM, Vol. 181, Núm. 1-2, pp. 149-167

  2. Conformational analysis of 5Z- and 5E-vitamin D3 dihydroderivatives by molecular mechanics

    Journal of Molecular Structure: THEOCHEM, Vol. 168, Núm. C, pp. 125-133