Publicaciones (42) Publicaciones en las que ha participado algún/a investigador/a

1995

  1. 6,11-bis(dicyanomethylene)-12-methylbenzo[b]phenoxazine and 6,11 -dicyanimino-12-methylbenzo[b]phenoxazine as novel donor-acceptor systems

    Journal of Materials Chemistry, Vol. 5, Núm. 10, pp. 1563-1570

  2. A Hybrid Density Functional-Classical Molecular Dynamics Simulation of a Water Molecule in Liquid Water

    Molecular modeling annual, Vol. 1, Núm. 4, pp. 196-201

  3. A new algorithm to compute the solvent-excluding surface looking for protein channels

    E.C.C.C. 1 COMPUTATIONAL CHEMISTRY

  4. A theoretical study of the electronic spectrum of biphenyl

    Chemical Physics Letters, Vol. 234, Núm. 4-6, pp. 373-381

  5. A theoretical study of the electronic spectrum of bithiophene

    The Journal of Chemical Physics, Vol. 102, Núm. 9, pp. 3580-3586

  6. A theoretical study of the molecular and electronic structure of benzoannulated tetracyanoquinodimethanes

    Journal of Materials Chemistry, Vol. 5, Núm. 10, pp. 1697-1705

  7. Ab initio determination of the geometric structure and internal rotation potential of 2,2'-bithiophene

    Journal of physical chemistry, Vol. 99, Núm. 14, pp. 4955-4963

  8. Calculation of chromatographic properties of barbiturates by molecular topology

    Chromatographia, Vol. 41, Núm. 11-12, pp. 702-706

  9. Calculation of chromatographic properties of barbiturates by molecular topology

    Chromatographia, Vol. 41, Núm. 5-6, pp. 702-706

  10. Combined use of 13C chemical shift and 1Hα-13Cα heteronuclear NOE data in monitoring a protein NMR structure refinement

    Journal of Biomolecular NMR, Vol. 5, Núm. 2, pp. 161-172

  11. Correlation of Pharmacological Properties of a Group of β‐Blocker Agents by Molecular Topology

    Journal of Pharmacy and Pharmacology, Vol. 47, Núm. 3, pp. 232-236

  12. Coupled density functional/molecular mechanics Monte Carlo simulations of ions in water. The bromide ion

    Chemical Physics Letters, Vol. 241, Núm. 4, pp. 450-456

  13. Density matrix averaged atomic natural orbital (ANO) basis sets for correlated molecular wave functions - III. First row transition metal atoms

    Theoretica Chimica Acta, Vol. 92, Núm. 3, pp. 149-181

  14. Effect of the osmotic conditions on the value of ζ potential of DMPC multilamellar liposomes

    Colloids and Surfaces A: Physicochemical and Engineering Aspects, Vol. 95, Núm. 1, pp. 11-14

  15. Electrochemical reduction of the nitrite to ammonium ions in presence of [MoO2(O2CC(S)C6H5)2]2-

    Electrochimica Acta, Vol. 40, Núm. 9, pp. 1121-1126

  16. Electronic structure and bonding in Si70

    Journal of Molecular Structure: THEOCHEM, Vol. 330, Núm. 1-3, pp. 177-180

  17. Electronic structure of novel phthalocyanine analogues containing the 1,2,4-triazole unit

    Synthetic Metals, Vol. 71, Núm. 1-3, pp. 2291-2292

  18. Errata: Topological Approach to Drug Design (J. Chem. Inf. Comput. Sci. (1995) 35(2) (272–284) (10.1021/ci00024a017))

    Journal of Chemical Information and Computer Sciences

  19. Erratum: Topological approach to drug design (Journal of Chemical Information and Computer Sciences (1995) 35, (272-284))

    Journal of Chemical Information and Computer Sciences

  20. Hydroxide ion in liquid water: Structure, energetics, and proton transfer using a mixed discrete-continuum ab initio model

    Journal of Physical Chemistry, Vol. 99, Núm. 11, pp. 3798-3805