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List of works by Jordi Cirera

Accurate computed enthalpies of spin crossover in iron and cobalt complexes

scientific article published on 01 September 2009

An Unprecedented Stimuli-Controlled Single-Crystal Reversible Phase Transition of a Metal-Organic Framework and Its Application to a Novel Method of Guest Encapsulation

scientific article published on 30 May 2018

Can large magnetic anisotropy and high spin really coexist?

scientific article published on 01 January 2008

Chemically crosslinked isoreticular metal-organic frameworks

scientific article published on 14 March 2013

Classical molecular interaction potentials: improved setup procedure in molecular dynamics simulations of proteins.

scientific article published in December 2001

Computational assessment on the Tolman cone angles for P-ligands

scientific article published on 01 October 2019

Continuous Shape Measures as a Stereochemical Tool in Organometallic Chemistry

Copper active sites in biology

scientific article (publication date: 9 April 2014)

Electronic Structure Modulation in an Exceptionally Stable Non-Heme Nitrosyl Iron(II) Spin-Crossover Complex.

scientific article published on 15 July 2016

Electronic and Steric Control of the Spin-Crossover Behavior in [(CpR)2Mn] Manganocenes

scientific article published on 28 December 2017

Exchange coupling in CuIIGdIII dinuclear complexes: A theoretical perspective

Ferromagnetic Coupling in Trinuclear, Partial Cubane CuII Complexes with a μ3-OH Core: Magnetostructural Correlations

scientific article published on 01 January 2007

How high the spin? Allowed and forbidden spin states in transition-metal chemistry

scientific article published on 01 May 2006

How to build molecules with large magnetic anisotropy.

scientific article published in January 2009

MIL-101(Fe) as a lithium-ion battery electrode material: a relaxation and intercalation mechanism during lithium insertion

Mapping the stereochemistry and symmetry of tetracoordinate transition-metal complexes.

scientific article published in January 2004

Mercurophilic interactions: a theoretical study on the importance of ligands

scientific article published on 01 May 2017

Microwave assisted synthesis of heterometallic 3d-4f M4Ln complexes

scientific article published on 26 July 2019

Minimal Distortion Pathways in Polyhedral Rearrangements

scientific article published in February 2004

Molecular Mechanisms of Spin Crossover in the {Fe(pz)[Pt(CN)4]} Metal-Organic Framework upon Water Adsorption.

scientific article published on 5 May 2016

Non-Switching 1,2-Dithienylethene-based Diplatinum(II) Complex Showing High Cytotoxicity

scientific article

Quantitative geometric descriptions of the belt iron atoms of the iron-molybdenum cofactor of nitrogenase and synthetic iron(II) model complexes.

scientific article published on January 2007

Shape and Spin State in Four-Coordinate Transition-Metal Complexes: The Case of the d6 Configuration

scientific article published on 01 April 2006

Solvation-Guided Design of Fluorescent Probes for Discrimination of Amyloids.

scientific article

Spectroscopic and electronic structure studies of phenolate Cu(II) complexes: phenolate ring orientation and activation related to cofactor biogenesis.

scientific article published on December 2008

Spin density distribution in transition metal complexes

Stereochemistry and spin state in four-coordinate transition metal compounds

scientific article

Stereospinomers of pentacoordinate iron porphyrin complexes: the case of the [Fe(porphyrinato)(CN)]− anions ⬇️

scientific article published on May 21, 2013

The effects of electronic polarization on water adsorption in metal-organic frameworks: H2O in MIL-53(Cr)

scientific article published on 01 August 2012

Theoretical Modeling of the Ligand-Tuning Effect over the Transition Temperature in Four-Coordinated Fe(II) Molecules

scientific article published on 29 January 2016

Theoretical modeling of spin crossover in metal-organic frameworks: [Fe(pz)2Pt(CN)4] as a case study

scientific article published in October 2014

Theoretical modeling of two-step spin-crossover transitions in FeII dinuclear systems

Theoretical prediction of spin-crossover temperatures in ligand-driven light-induced spin change systems.

scientific article published on 20 July 2012

Thermal spin crossover in Fe(ii) and Fe(iii). Accurate spin state energetics at the solid state

scientific article published on 01 March 2020

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