Jordi Cirera
0000-0002-9564-9819
37 papers found
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Benchmarking Density Functional Methods for Calculation of State Energies of First Row Spin-Crossover Molecules
An Unprecedented Stimuli-Controlled Single-Crystal Reversible Phase Transition of a Metal-Organic Framework and Its Application to a Novel Method of Guest Encapsulation
Solvation-Guided Design of Fluorescent Probes for Discrimination of Amyloids
Mercurophilic interactions: a theoretical study on the importance of ligands
Structure of the Reduced Copper Active Site in Preprocessed Galactose Oxidase: Ligand Tuning for One-Electron O2Activation in Cofactor Biogenesis
Electronic Structure Modulation in an Exceptionally Stable Non-Heme Nitrosyl Iron(II) Spin-Crossover Complex
Molecular Mechanisms of Spin Crossover in the {Fe(pz)[Pt(CN)4]} Metal–Organic Framework upon Water Adsorption
Non-Switching 1,2-Dithienylethene-based Diplatinum(II) Complex Showing High Cytotoxicity
Theoretical Modeling of the Ligand-Tuning Effect over the Transition Temperature in Four-Coordinated FeII Molecules
Ferromagnetism in polynuclear systems based on non-linear [MnII2MnIII] building blocks
Theoretical modeling of two-step spin-crossover transitions in FeII dinuclear systems
MIL-101(Fe) as a lithium-ion battery electrode material: A relaxation and intercalation mechanism during lithium insertion
Theoretical Modeling of Spin Crossover in Metal–Organic Frameworks: [Fe(pz)2Pt(CN)4] as a Case Study
Copper Active Sites in Biology
Guest effect on spin-crossover frameworks
Spin State and Stereochemistry
Chemically crosslinked isoreticular metal–organic frameworks
Stereospinomers of pentacoordinate iron porphyrin complexes: the case of the [Fe(porphyrinato)(CN)]− anions
Theoretical Prediction of Spin-Crossover Temperatures in Ligand-Driven Light-Induced Spin Change Systems
The effects of electronic polarization on water adsorption in metal-organic frameworks: H2O in MIL-53(Cr)
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