Daniel Menéndez Crespo
YOU?
Author Swipe
View article: TiNiSi‐Type <i>A</i>LiAu (<i>A</i> = Ca, Sr, Ba, Eu, Yb) Compounds: Alternative Use of “Excess” Electrons
TiNiSi‐Type <i>A</i>LiAu (<i>A</i> = Ca, Sr, Ba, Eu, Yb) Compounds: Alternative Use of “Excess” Electrons Open
New TiNiSi‐type compounds A LiAu ( A = Ca, Sr, Ba, Eu, Yb) were obtained in the form of mm‐sized single crystals by high‐temperature centrifugation‐aided filtration from lithium melt. They are the first examples of TiNiSi‐type representati…
View article: Interacting Quantum Atoms Method for Crystalline Solids
Interacting Quantum Atoms Method for Crystalline Solids Open
An implementation of the Interacting Quantum Atoms method for crystals is presented. It provides a real space energy decomposition of the energy of crystals in which all energy components are physically meaningful. The new package ChemInt …
View article: A multipolar approach to the interatomic covalent interaction energy
A multipolar approach to the interatomic covalent interaction energy Open
Interatomic exchange-correlation energies correspond to the covalent energetic contributions to an interatomic interaction in real space theories of the chemical bond, but their widespread use is severely limited due to their computational…
View article: An unexpected bridge between chemical bonding indicators and electrical conductivity through the localization tensor
An unexpected bridge between chemical bonding indicators and electrical conductivity through the localization tensor Open
A metal or an insulator is known to be determined through the divergence or convergence of the localization tensor, which is now shown to depend on how fast bond orders decay with the interatomic distance.