Lista de obras - Jordi Cirera - Dominio Público Uruguay

Accurate computed enthalpies of spin crossover in iron and cobalt complexes

artículo científico publicado en 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

artículo científico publicado en 2018

Can large magnetic anisotropy and high spin really coexist?

artículo científico publicado en 2008

Chemically crosslinked isoreticular metal-organic frameworks

artículo científico publicado en 2013

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

artículo científico publicado en 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

artículo científico publicado en 2014

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

artículo científico publicado en 2016

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

artículo científico publicado en 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

artículo científico publicado en 2006

How to build molecules with large magnetic anisotropy.

artículo científico publicado en 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.

artículo científico publicado en 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

artículo científico publicado en 2004

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

artículo científico publicado en 2016

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

artículo científico publicado en 2016

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

artículo científico publicado en 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.

artículo científico publicado en 2018

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

artículo científico publicado en 2008

Spin density distribution in transition metal complexes

Stereochemistry and spin state in four-coordinate transition metal compounds

artículo científico publicado en 2008

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

artículo científico publicado el 21 de mayo de 2013

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

artículo científico publicado en 2012

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

artículo científico publicado en 2016

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

artículo científico publicado en 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.

artículo científico publicado en 2012

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

artículo científico publicado en 2020

Lista de obras de Jordi Cirera

Accurate computed enthalpies of spin crossover in iron and cobalt complexes

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

Can large magnetic anisotropy and high spin really coexist?

Chemically crosslinked isoreticular metal-organic frameworks

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

Computational assessment on the Tolman cone angles for P-ligands

Continuous Shape Measures as a Stereochemical Tool in Organometallic Chemistry

Copper active sites in biology

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

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

Exchange coupling in CuIIGdIII dinuclear complexes: A theoretical perspective

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

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

How to build molecules with large magnetic anisotropy.

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.

Mercurophilic interactions: a theoretical study on the importance of ligands

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

Minimal Distortion Pathways in Polyhedral Rearrangements

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

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

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

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

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

Spin density distribution in transition metal complexes

Stereochemistry and spin state in four-coordinate transition metal compounds

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

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

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

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

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.

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