48 citations · 50 across the 2 of their papers we have counts for
3 papers
Tetrahedra system Cudaca: high-temperature manifold of molecular configurations governing low-temperature properties
O. Zaharko, J. Mesot, L. A. Salguero +9
The Cudaca system composed of isolated Cu2+ S=1/2 tetrahedra with antiferromagnetic exchange should exhibit properties of a frustrated quantum spin system. ab initio density functi…
Cu-based metalorganic systems: an ab initio study of the electronic structure
L. Andrea Salguero, Harald O. Jeschke, Badiur Rahaman +4
Within a first principles framework, we study the electronic structure of the recently synthesized polymeric coordination compound Cu(II)-2,5-bis(pyrazol-1-yl)-1,4-dihydroxybenzene…
Classical and ab initio preparation of reliable structures for polymeric coordination compounds
Harald O. Jeschke, L. Andrea Salguero, Roser Valenti +3
The detailed investigation of electronic and magnetic properties of polymeric coordination materials with accurate ab initio quantum mechanical methods is often computationally ext…