Publicaciones
2025
Crafting copper complexes of variable nuclearity and coordination geometry through solvent tailoring: Unveiling novel structure, magnetic insight and computational marvels.
K. Tripathi, M. G.B. Drew, G. Mathew, D. Jaiswal-Nagar , C. J. Calzado, L. Mishra
Thermally-induced covalent coupling of cobalt porphyrin molecules on Au(111).
M. Bouatou, N. Montenegro-Pohlhammer, R. Sánchez-de-Armas, C. Barthel, C.J. Calzado, M. Gruber
Exploring the impact of nanoshaped ceria in the methanol decomposition reaction pathway for clean energy production.
22. L. A. Luque-Álvarez, A. Núñez-Carballo, B. Lacroix, R. Sánchez-de-Armas, M. A. Centeno, L. Pastor-Pérez, L. F. Bobadilla, J. A. Odriozola
Spin-state switching at the single-molecule level by distortion of the coordination sphere: validation based on quantum-chemistry calculations
I.J. El Lala, N. Montenegro-Pohlhammer, R. Sánchez-de-Armas, C.J. Calzado
Montenegro-Pohlhammer, M. Jaafar, J. Sanchez Costa, C. J. Calzado, E. Burzurí Conductance modulation in graphene/antiferromagnet van der Waals heterostructures induced by magnetic order
21. A. García-Martín, R. Sánchez-de-Armas, S. Gullace, E. Calle, L. Martín-Pérez, N. Montenegro-Pohlhammer, M. Jaafar, J. Sanchez Costa, C. J. Calzado, E. Burzurí
Dinuclear Fe(II) Spin-Crossover Complex Deposited on the Au(111) Surface: Exploration Based on Quantum-Chemistry Calculations.
I.J. El Lala, R. Sánchez-de-Armas, C.J. Calzado
Mechanisms for the Spin-State Switching of Strapped Ni-Porphyrin Complexes Deposited on Metal Surfaces: Insights from Quantum Chemical Calculations.
N. Montenegro-Pohlhammer, R. Sanchez-de-Armas, M. Gruber, C.J. Calzado, Mechanisms
2024
Guest-dependent spin transitions in Hofmann-like FeII SCO metal-organic frameworks: hints from quantum chemistry calculations
D. Arias-Olivares, D, R. Sánchez-de-Armas, C.J. Calzado.
Magnetic dimeric metal-porphyrin rings mechanically bonded around carbon nanotubes: the role of nanotube defects modulating magnetic properties.
R. Sánchez-de-Armas, N. Montenegro-Pohlhammer, E.M. Pérez, E. Burzuri, C.J. Calzado
Voltage-induced modulation of the magnetic exchange in binuclear Fe(iii) complex deposited on Au(111) surface.
N. Montenegro-Pohlhammer, G.Cardenas-Jiron, C.J. Calzado
Dinitrogen Activation Mediated by the (P2PPh)Fe Complex: Electronic Structure, Dimerization Mechanism, and Magnetic Coupling.
J. Zapata-Rivera, C.J. Calzado
2023
How complex-surface interactions modulate the spin transition of Fe(II) SCO complexes supported on metallic surfaces?
R. Sanchez-de-Armas,I. Jaber El Lala, C.J. Calzado
Computational demonstration of isomer- and spin-state-dependent charge transport in molecular junctions composed of charge-neutral iron(II) spin-crossover complexes.
N. Montenegro-Pohlhammer, S.K. Kuppusamy, G. Cárdenas-Jirón, C.J. Calzado, M. Ruben
Exploring the potential as molecular quantum-dot cellular automata of a mixed-valence Ru2 complex deposited on a Au(111) surface
N. Montenegro-Pohlhammer, C. Martinez Palomino, C.J. Calzado.
Theoretical approach to the one-step versus two-step spin transitions in Hofmann-like FeII SCO metal-organic frameworks
D. Arias-Olivares, 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
