QUÍMICA FÍSICA

2021

1. ANN-MATOPT hybrid algorithm: determination of kinetic and non-kinetic parameters in different reaction mechanisms

   Journal of Mathematical Chemistry, Vol. 59, Núm. 9, pp. 2021-2048

2. Aplicación de la Simulación de Montecarlo para el Análisis de la Implementación de Estaciones de Carga Rápida para Vehículos Eléctricos en la Provincia de Galápagos

   Revista Técnica "energía", Vol. 17, Núm. 2, pp. 143-152

3. Collision-driven state-changing efficiency of different buffer gases in cold traps: He(1S), Ar(1S) and p-H2(1Σ) on trapped CN−(1Σ)

   Physical Chemistry Chemical Physics, Vol. 23, Núm. 13, pp. 7703-7713

4. Controlling the Spin-Orbit Branching Fraction in Molecular Collisions

   Journal of Physical Chemistry Letters, Vol. 12, Núm. 1, pp. 310-316

5. Crystal structure studies of 4-ethylpiperazin-1-ium 3,5-dinitrobenzoate, 4-methylpiperazin-1-ium 3,5-dinitrobenzoate and 4-methylpiperazin-1-ium 4-iodobenzoate

   Acta Crystallographica Section E: Crystallographic Communications, Vol. 77, pp. 1135-1139

6. Crystal structure, Hirshfeld surface analysis, vibrational and optical properties of organic-inorganic hybrid compound (C13H16N2)5(BiCl6)3•Cl

   Journal of Molecular Structure, Vol. 1231

7. Development of ferromagnetic materials containing co2p, fe2p phases from organometallic dendrimers precursors

   Molecules, Vol. 26, Núm. 21

8. DpgC-Catalyzed Peroxidation of 3,5-Dihydroxyphenylacetyl-CoA (DPA-CoA): Insights into the Spin-Forbidden Transition and Charge Transfer Mechanisms**

   Chemistry - A European Journal, Vol. 27, Núm. 5, pp. 1700-1712

9. Drug reformulation for a neglected disease. The nanohat project to develop a safer more effective sleeping sickness drug

   PLoS Neglected Tropical Diseases, Vol. 15, Núm. 4

10. Dynamics of HeHHe+Rotational State Changes Induced by Collision with He: A Possible New Path in Early Universe Chemistry

    Journal of Physical Chemistry A, Vol. 125, Núm. 17, pp. 3748-3759

11. Efficiency and energetic analysis of the production of gaseous green fuels from the compressed steam and supercritical water gasification of waste lube oils

    Journal of Supercritical Fluids, Vol. 174

12. Efficiency of rovibrational cooling of HeH+ by collisions with He: Cross sections and rate coefficients from quantum dynamics

    Journal of Chemical Physics, Vol. 155, Núm. 15

13. Energy-transfer quantum dynamics of HeH+with He atoms: Rotationally inelastic cross sections and rate coefficients

    Journal of Chemical Physics, Vol. 154, Núm. 5

14. Ester-Containing Imidazolium-Type Ionic Liquid Crystals Derived from Bio-based Fatty Alcohols

    ACS Sustainable Chemistry and Engineering, Vol. 9, Núm. 37, pp. 12687-12698

15. Experimental and in silico studies of dichloro-tetrakis(1H-pyrazole)-cobalt(II): Structural description, photoluminescent behavior and molecular docking

    Journal of Molecular Structure, Vol. 1235

16. Invariant and Variable Supramolecular Self-Assembly in 6-Substituted Uracil Derivatives: Insights from X-ray Structures and Quantum Chemical Study

    Crystal Growth and Design, Vol. 21, Núm. 6, pp. 3234-3250

17. Micro-solvated DMABN: Excited state quantum dynamics and dual fluorescence spectra

    Molecules, Vol. 26, Núm. 23

18. Morphology of bile salts micelles and mixed micelles with lipolysis products, from scattering techniques and atomistic simulations

    Journal of Colloid and Interface Science, Vol. 587, pp. 522-537

19. Multi- and single-reference methods for the analysis of multi-state peroxidation of enolates

    Journal of Chemical Physics, Vol. 154, Núm. 14

20. Naproxen sodium salt photochemistry in aqueous sodium dodecyl sulfate (SDS) ellipsoidal micelles

    Journal of Molecular Liquids, Vol. 324