Affiliation: Research Institute for Pesticides and Water
Safont V, GonzÃ¡lez Navarrete P, Oliva M, AndrÃ©s J. Inquiry of the electron density transfers in chemical reactions: a complete reaction path for the denitrogenation process of 2,3-diazabicyclo[2.2.1]hept-2-ene derivatives. Phys Chem Chem Phys. 2015;17:32358-74 pubmed publisher
..This holds the key to unprecedented insight into the mapping of the electrons making/breaking the bonds while the bonds change. ..
Lemos P, Altomare A, Gouveia A, Nogueira I, Gracia L, Llusar R, et al
. Synthesis and characterization of metastable Î²-Ag2WO4: an experimental and theoretical approach. Dalton Trans. 2016;45:1185-91 pubmed publisher
..This type of fundamental study, combining multiple experimental methods and first-principles calculations, helps to obtain a basic understanding of the local structure and bonding in the material. ..
Ribeiro R, Longo E, Andres J, de Lazaro S. A DFT investigation of the role of oxygen vacancies on the structural, electronic and magnetic properties of ATiO3 (A = Mn, Fe, Ni) multiferroic materials. Phys Chem Chem Phys. 2018;: pubmed publisher
..The present work provides compelling evidence that controlling oxygen vacancies can be a valuable strategy to tailor the multiferroic properties of ATiO3 materials. ..
Assis M, Cordoncillo E, Torres Mendieta R, Beltrán Mir H, Mínguez Vega G, Gouveia A, et al
. Laser-induced formation of bismuth nanoparticles. Phys Chem Chem Phys. 2018;20:13693-13696 pubmed publisher
GonzÃ¡lez Navarrete P, AndrÃ©s J, Safont V. A bonding evolution analysis for the thermal Claisen rearrangement: an experimental and theoretical exercise for testing the electron density flow. Phys Chem Chem Phys. 2017;20:535-541 pubmed publisher
..This holds the key to gaining an unprecedented insight into the mapping of the electron density flow while the bonds change throughout the reaction progress. ..
Pereira P, Gouveia A, Assis M, de Oliveira R, Pinatti I, Penha M, et al
. ZnWO4 nanocrystals: synthesis, morphology, photoluminescence and photocatalytic properties. Phys Chem Chem Phys. 2018;20:1923-1937 pubmed publisher
Assis M, Cordoncillo E, Torres Mendieta R, Beltrán Mir H, Mínguez Vega G, Oliveira R, et al
. Towards the scale-up of the formation of nanoparticles on α-Ag2WO4 with bactericidal properties by femtosecond laser irradiation. Sci Rep. 2018;8:1884 pubmed publisher
Andres J, González Navarrete P, Safont V, Silvi B. Curly arrows, electron flow, and reaction mechanisms from the perspective of the bonding evolution theory. Phys Chem Chem Phys. 2017;19:29031-29046 pubmed publisher
..We demonstrate this procedure using the test set of prototypical examples of thermal ring apertures, and the degenerated Cope rearrangement of semibullvalene. ..