Artigos (40) Publicacións nas que participase algún/ha investigador/a

2003

  1. A box-counting-based algorithm for computing Shannon entropy in molecular dynamics simulations

    Journal of Computational Chemistry, Vol. 24, Núm. 6, pp. 707-713

  2. AIM interpretation of strain energy of oxiranes

    Chemical Physics, Vol. 287, Núm. 1-2, pp. 125-135

  3. AIM study on the influence of fluorine atoms on the alkyl chain

    Chemical Physics, Vol. 287, Núm. 1-2, pp. 227-236

  4. AIM study on the protonation of methyl oxiranes

    Chemical Physics Letters, Vol. 371, Núm. 5-6, pp. 540-547

  5. Ab initio MP2 and DFT study of the thermal syn elimination reaction in ethyl formate

    Journal of Physical Chemistry A, Vol. 107, Núm. 10, pp. 1651-1654

  6. An electron density study on cis-1-(2-hydroxymethyl-cyclopentenyl)uracils

    Tetrahedron, Vol. 59, Núm. 26, pp. 4901-4906

  7. Applicability of resonance forms in pyrimidinic bases. An AIM study

    Journal of Physical Chemistry A, Vol. 107, Núm. 27, pp. 5361-5367

  8. Application of MP2 results in comparative studies of semiempirical ground-state energies of large atoms

    Collection of Czechoslovak Chemical Communications, Vol. 68, Núm. 2, pp. 240-252

  9. Coated colloids with tailored optical properties

    Journal of Physical Chemistry B, Vol. 107, Núm. 40, pp. 10990-10994

  10. Comparative study of nitroso group transfer in colloidal aggregates: Micelles, vesicles and microemulsions

    New Journal of Chemistry, Vol. 27, Núm. 2, pp. 372-380

  11. Computational Study of the Interaction in X-(CH 3NH2)n Clusters (X = F, Cl; n = 1-4). The Balance between Ion-Molecule and Molecule-Molecule Interactions

    Journal of Physical Chemistry A, Vol. 107, Núm. 47, pp. 10184-10190

  12. DFT Study of Pericyclic and Pseudopericyclic Thermal Cheletropic Decarbonylations. Evaluation of Magnetic Properties

    Journal of Organic Chemistry, Vol. 68, Núm. 23, pp. 8823-8830

  13. Direct coating of gold nanoparticles with silica by a seeded polymerization technique

    Journal of Colloid and Interface Science, Vol. 264, Núm. 2, pp. 385-390

  14. Effect of composition and temperature upon density, viscosity, surface tension, and refractive index of 2,2,4-trimethylpentane + cyclohexane + decane ternary liquid systems

    Journal of Chemical and Engineering Data, Vol. 48, Núm. 2, pp. 231-235

  15. Electronic Spectra of SCnH Radicals (n = 2-4): An ab Initio Study

    Journal of Physical Chemistry B, Vol. 107, Núm. 36, pp. 9711-9716

  16. Evaluation of magnetic properties as a criterion for the elucidation of the pseudopericyclic character of 1,5-electrocyclizations in nitrile ylides

    Journal of Physical Chemistry A, Vol. 107, Núm. 24, pp. 4962-4966

  17. Heat dissipation in gold-silica core-shell nanoparticles

    Chemical Physics Letters, Vol. 372, Núm. 5-6, pp. 767-772

  18. Influence of crown ethers on the electric percolation of AOT/isooctane/water (w/o) microemulsions

    Langmuir, Vol. 19, Núm. 15, pp. 5975-5983

  19. Inter- and intramolecular potential for the N-formylglycinamide-water system. A comparison between theoretical modeling and empirical force fields

    Journal of Computational Chemistry, Vol. 24, Núm. 2, pp. 161-176

  20. Monitoring Micelle Breakdown by Chemical Trapping

    Langmuir, Vol. 19, Núm. 22, pp. 9142-9146