25 citations · 27 across the 2 of their papers we have counts for
3 papers · 1 filter
Microscopic modeling of a spin crossover transition
Harald O. Jeschke, L. Andrea Salguero, Badiur Rahaman +5
In spin crossover materials, an abrupt phase transition between a low spin state and a high spin state can be driven by temperature, pressure or by light irradiation. Of a special…
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…