Publicaciones
2022
Spin-crossover Fe(II) complexes on a surface: a mixture of low-spin and high-spin molecules at low temperature from quantum-chemistry calculations
R. Sánchez-de-Armas, C.J. Calzado*
2021
Spin-crossover complexes in nanoscale devices: main ingredients of the molecule-substrate interaction
R. Sánchez-de-Armas, N. Montenegro-Pohlhammer, A. Daveliglou, E. Burzuri*, C.J. Calzado*
Magnetostructural relationships in [Ni(dmit)2]− radical anions
J. Zapata-Rivera, C.J. Calzado*
A photo-induced spin-crossover based molecular switching device operating at room temperature
N. Montenegro-Pohlhammer, R. Sánchez-de-Armas, C.J.Calzado, M. Borges-Martínez, G.Cárdenas-Girón
Spin-state-dependent electrical conductivity in single-walled carbon nanotubes encapsulating spin-crossover molecules
J. Villalva, A. Develioglu, N. Montenegro-Pohlhammer, R. Sánchez-de-Armas, A. Gamonal, E. Rial, M. García-Hernández, L. Ruiz-González, J. Sánchez Costa,* C.J.Calzado*, E. Perez*, E. Burzuri*
Theoretical inspection of the spin-crossover [Fe(tzpy)2(NCS)2] complex on Au(100) surface
C.M. Palomino, R. Sánchez-de-Armas, C.J.Calzado*
Deposition of the spin crossover Fe(II)-pyrazolylborate complex on Au(111) surface at molecular level
N. Montenegro-Pohlhammer, R. Sánchez-de-Armas, C.J. Calzado*
2019
Elucidating the Electronic Structure and Magnetic and Conducting Properties of µ-oxo Mn-phthalocyanine [MnPc(CN)]2O Complex
N. Montenegro-Pohlhammer, R. Sánchez-de-Armas, G. Cárdenas-Girón, C.J. Calzado*
Theoretical study of the photoconduction and photomagnetism of BPY[Ni(dmit)2]2 molecular crystal.
J. Zapata-Rivera, R. Sánchez-de-Armas, C.J. Calzado*
Copper-nitroxide based breathing crystals: Unified mechanism of gradual magnetostructural transition supported by quantum chemistry calculations
R. Sánchez-de-Armas, N.C.Hernández, C.J.Calzado
Light-Induced Control of the Spin Distribution on Cu–Dithiolene Complexes: A Correlated Ab Initio Study
J Zapata-Rivera, CJ Calzado*
2018
Light-induced spin transitions in copper-nitroxide-based switchable molecular magnets: insights from periodic DFT+U calculations
R Sánchez‐de‐Armas, N Cruz Hernández, CJ Calzado*
Theoretical study of the superexchange mechanism and magnetostructural relationships in the [Mn(III)2(mu-F)F4(Me3tacn)2](PF6) coordination compound
5. N. Montenegro-Pohlhammer, C.J. Calzado, D.Páez-Hernández, R. Arratia-Pérez
Electronic structure and magnetic interactions in the radical salt [BEDT-TTF]2[CuCl4]
C.J.Calzado*, B. Rodríguez-García, J.R. Galán-Mascarós, N.C. Hernández
Evaluation of the Giant Ferromagnetic -d Interaction in Iron-Phthalocyanine Molecule
R. Sánchez-de-Armas, C.J. Calzado
Novedades
Crafting copper complexes of variable nuclearity and coordination geometry through solvent tailoring: Unveiling novel structure, magnetic insight and computational marvels
