Publicacions en revistes

  • Subrata Jana, S.; Chandra Santra, R.; Frontera, A.; Drew, M. G. B.; Ortega-Castro, J.; Fernández, D.; Das, S.; Chattopadhyay, S., "Copper(II) pseudohalide complexes with isomeric N2O donor Schiff base ligands: Synthesis, characterization and molecular dynamics simulations of interactions with DNA", "Chemistryselect", Volum 1, Número 3, Pàgines 448-455, 2016. Article.
  • Sastre, S.; Casasnovas, R.; Muñoz, F.; Frau, J., "Isodesmic reaction for accurate theoretical pKa calculations of amino acids and peptides" [http://pubs.rsc.org/en/content/articlepdf/2016/cp/c5cp07053h], "Physical Chemistry Chemical Physics", Volum 18, Pàgines 11202-11212, 2016. Article.
  • David Fernández; Joaquín Ortega-Castro; Juan Frau, "Theoretical study of the deposition and adsorption of bisphosphonateson the 001 hydroxyapatite surface: Implications in the pathologicalcrystallization inhibition and the bone antiresorptive action", "Applied Surface Science", Volum 392, Pàgines 204-214, 2016. Article.
  • Frau, J.; Muñoz F.; Glossman-Mitnik D., "A molecular electron density theory study of the chemical reactivity of Cis- and Trans-Resveratrol" [http://pubs.rsc.org/en/content/articlepdf/2016/cp/c5cp07053h], "Molecules", Volum 21, Pàgines 1650-1663, 2016. Article.
  • Frau, J.; Muñoz F.; Glossman-Mitnik D., "A theoretical study of the chemical reactivity of Neohesperidin dihydrochalcone through conceptual DFT descriptors" [http://pubs.rsc.org/en/content/articlepdf/2016/cp/c5cp07053h], "SDRP Journal of Computational Chemistry & Molecular Modelling", Volum 1, 2016. Article.
  • Halder, S.; Dey, A.; Ortega-Castro, J.; Frontera, A.; Ray, P. P.; Roy, P., "Irradiation Specified Conformational Change in a Small Organic Compound and Its Effect on Electrical Properties", "Journal Of Physical Chemistry C", Volum 120, Número 44, Pàgines 25557-25563, 2016. Article.
  • N. Hernández-Haro, D. Muñoz-Santiburcio, C. Pérez del Valle, J. Ortega-Castro, C. I. Sainz-Díaz, C. J. Garrido, A. Hernández-Laguna., "Compressibility of 2M1 muscovite-paragonite series minerals: A computational study to 6GPa.", "American Mineralogist", Volum 101, Número 5, Pàgines 1207-1216, 2016. Article.