Browsing by Author "Cárdenas Valencia, Carlos Alberto"

Now showing items 1-7 of 7

    • Centros de color en diamante y nitruro de boro hexagonal: caracterización de la energía de la línea de fonón ... 
      Jara Donoso, César Andrés (Universidad de Chile, 2020-01)
      En esta tesis se han estudiado los centros de color NV−, NV0 y SiV− en el diamante, y el centro de color VN NB en el nitruro de boro hexagonal. Los c´alculos han sido realizados en el marco de la teor´ıa funcional de la ...
    • Designing boron and metal complexes for fluoride recognition: a computational perspective 
      Pereira Orenha, Renato; Peixoto, Leticia Bermudes; Caramori, Giovanni Finoto; Piotrowski, Mauricio Jeomar; Araujo Batista, Krys Elly de; Contreras García, Julia; Cárdenas Valencia, Carlos Alberto; Morgon, Nelson Henrique; Mendizábal Emaldia, Fernando Javier; Tame Parreira, Renato Luis (Royal Soc. Chemistry, 2021)
      Fluoride anions (F-) may have beneficial or harmful effects on the environment depending on their concentration. Here, we shed light on F- recognition by compounds containing boron, tellurium and antimony, which were ...
    • Molecular interactions from the density functional theory for chemical reactivity: interaction chemical ... 
      Miranda Quintana, Ramón Alain; Heidar Zadeh, Farnaz; Fias, Stijn; Chapman, Allison E. A.; Liu, Shubin; Morell, Christophe; Gómez, Tatiana; Cárdenas Valencia, Carlos Alberto; Ayers, Paul W. (Frontiers Media, 2022)
      In the first paper of this series, the authors derived an expression for the interaction energy between two reagents in terms of the chemical reactivity indicators that can be derived from density functional perturbation ...
    • On the analysis of the Fukui function 
      Fuentealba Rosas, Patricio Armando; Cárdenas Valencia, Carlos Alberto (Elsevier, 2023)
      In this chapter we review the fundamentals and some applications of the Fukui Function. This was defined almost 40 years ago by Robert Parr in a fantastic example of how density-functional-theory provides a formal framework ...
    • Structure prediction using reactivity descriptors 
      Pino Ríos, Ricardo; Yáñez, Osvaldo; Inostroza, Diego; Báez Grez, Rodrigo; Cárdenas Valencia, Carlos Alberto; Tiznado, William (Elsevier, 2023)
      This chapter reviews different approaches proposed to use a local descriptor, the Fukui function, and a global descriptor, the chemical potential, to guide the exploration of the potential energy surface of clusters and ...
    • Topological mechanics of hyperstatic metamaterials 
      Vergara Arredondo, Fernando Eladio (Universidad de Chile, 2023)
      La mecánica topológica es un campo emergente que combina conceptos de la mecánica clásica y las fases topológicas de la materia estudiadas en la teoría de la materia condensada. En este campo, la topología no trivial de ...
    • Understanding topological insulators in real space 
      Pendás, Ángel Martín; Muñoz Sáez, Francisco Javier; Cárdenas Valencia, Carlos Alberto; Contreras García, Julia (MDPI, 2021)
      A real space understanding of the Su-Schrieffer-Heeger model of polyacetylene is introduced thanks to delocalization indices defined within the quantum theory of atoms in molecules. This approach enables to go beyond the ...