QUÍMICA FÍSICA

2012

1. A collective coordinate to obtain free energy profiles for complex reactions in condensed phases

   Journal of Chemical Theory and Computation, Vol. 8, Núm. 5, pp. 1795-1801

2. A new design strategy for the synthesis of unsubstituted polythiophene with defined high molecular weight

   Macromolecules, Vol. 45, Núm. 12, pp. 5108-5113

3. A new phenanthrene-based bis-oxime chemosensor for Fe(III) and Cr(III) discrimination

   Tetrahedron, Vol. 68, Núm. 24, pp. 4882-4887

4. A novel strategy to study electrostatic effects in chemical reactions: Differences between the role of solvent and the active site of chalcone isomerase in a michael addition

   Journal of Chemical Theory and Computation, Vol. 8, Núm. 5, pp. 1532-1535

5. A review of QSAR studies to discover new drug-like compounds actives against Leishmaniasis and Trypanosomiasis

   Current Topics in Medicinal Chemistry, Vol. 12, Núm. 8, pp. 852-865

6. Ab initio determination of the ionization potentials of water clusters (H 2O) n (n 2-6)

   Journal of Chemical Physics, Vol. 136, Núm. 24

7. Aplicación de la topología molecular en la búsqueda de nuevos compuestos derivados del 4-nitro-imidazol activos frente al Tripanosoma brucei

   Anales de la Real Academia Nacional de Farmacia, Núm. 4, pp. 511-526

8. Aplicación de la topología molecular en la búsqueda de nuevos compuestos derivados del 4-nitro-imidazol activos frente al Tripanosoma brucei

   Anales de la Real Academia Nacional de Farmacia, Vol. 78, Núm. 4, pp. 447-462

9. Application of molecular topology to predict the inhibition of Trypanosoma cruzi cruzain by thiosemicarbazones

   Internet Electronic Journal of Molecular Design, Vol. 11, Núm. 1, pp. 260-272

10. Bowl-shape electron donors with absorptions in the visible range of the solar spectrum and their supramolecular assemblies with C 60

    Chemical Science, Vol. 3, Núm. 2, pp. 498-508

11. Bright blue phosphorescence from cationic bis-cyclometalated iridium(III) isocyanide complexes

    Inorganic Chemistry, Vol. 51, Núm. 4, pp. 2263-2271

12. CaSO 4 and its pressure-induced phase transitions. A density functional theory study

    Inorganic Chemistry, Vol. 51, Núm. 3, pp. 1751-1759

13. Can the closed-shell DFT methods describe the thermolysis of 1,2-dioxetanone?

    Journal of Chemical Theory and Computation, Vol. 8, Núm. 11, pp. 4359-4363

14. Carbonyl-functionalized quaterthiophenes: A study of the vibrational raman and electronic absorption/emission properties guided by theoretical calculations

    ChemPhysChem, Vol. 13, Núm. 1, pp. 168-176

15. Characterization of a new polypropylene + graphite + zinc ternary composite

    ECS Transactions, Vol. 50, Núm. 50, pp. 71-80

16. Chemiluminescence of coelenterazine and fluorescence of coelenteramide: A systematic theoretical study

    Journal of Chemical Theory and Computation, Vol. 8, Núm. 8, pp. 2796-2807

17. Classification of phenolic compounds by chemical structural indicators and its relation to antioxidant properties of Posidonia Oceanica (L.) Delile

    Match, Vol. 67, Núm. 1, pp. 231-250

18. Comment on "density functional theory study of 1,2-dioxetanone decomposition in condensed phase"

    Journal of Computational Chemistry, Vol. 33, Núm. 26, pp. 2124-2126

19. Computational design of low singlet-triplet gap all-organic molecules for OLED application

    Organic Electronics, Vol. 13, Núm. 6, pp. 985-991

20. Computational photochemistry and photophysics: The state of the art

    Photochemistry, Vol. 40, pp. 42-72