Lista de obras - Pablo García-Fernández

A Practical Computational Approach to Study Molecular Instability Using the Pseudo-Jahn–Teller Effect

artículo científico publicado en 2014

A simple monomer-based model-Hamiltonian approach to combine excitonic coupling and Jahn-Teller theory.

artículo científico publicado en 2013

Ab initio and experimental studies of the large-amplitude motion in BF2OH

scientific article published on 31 January 2008

Ab initio simulation of the vibrationally resolved photoelectron spectrum of Si3-

artículo científico publicado en 2007

Chiral structures of electric polarization vectors quantified by X-ray resonant scattering

artículo científico publicado en 2022

Class of molecular and solid state systems with correlated magnetic and dielectric bistabilities induced by the pseudo Jahn-Teller effect

artículo científico publicado en 2011

Colour due to Cr3+ions in oxides: a study of the model system MgO:Cr3+ ⬇️

artículo científico publicado el 4 de abril de 2013

Comment on "Molecular structure and dynamics of off-center Cu(2+) ions and strongly coupled Cu(2+)-Cu(2+) pairs in BaF(2) crystals: Electron paramagnetic resonance and electron spin relaxation studies" [J. Chem. Phys. 127, 124705 (2007)]

artículo científico publicado en 2008

Cr3+-doped fluorides and oxides: role of internal fields and limitations of the Tanabe-Sugano approach.

artículo científico publicado en 2011

Cu2+ in layered compounds: origin of the compressed geometry in the model system K2ZnF4:Cu2+

artículo científico publicado en 2013

Deviations from Born-Oppenheimer theory in structural chemistry: Jahn-Teller, pseudo Jahn-Teller, and hidden pseudo Jahn-Teller effects in C3H3 and C3H3(-).

artículo científico publicado en 2013

General treatment of the multimode Jahn-Teller effect: study of fullerene cations.

artículo científico publicado en 2013

Highly Confined Spin-Polarized Two-Dimensional Electron Gas inSrTiO3/SrRuO3Superlattices

artículo científico publicado en 2012

Improvement of d-d interactions in density functional tight binding for transition metal ions with a ligand field model: assessment of a DFTB3+U model on nickel coordination compounds

scientific article published on 21 November 2020

Interplay of Couplings between Antiferrodistortive, Ferroelectric, and Strain Degrees of Freedom in MonodomainPbTiO3/SrTiO3Superlattices ⬇️

artículo científico publicado el 15 de noviembre de 2011

Jahn–Teller effect in Ag2+ doped KCl and NaCl: Is there any influence of the host lattice?

Local symmetry change in BaF2:Mn2+ at approximately 50 K: microscopic insight

scientific article published on 01 March 2008

Lost topological (Berry) phase factor in electronic structure calculations. Example: the ozone molecule

artículo científico publicado en 2006

Magnetic Anisotropy in “Scorpionate” First-Row Transition-Metal Complexes: A Theoretical Investigation

artículo científico publicado en 2015

Microscopic insight into properties and electronic instabilities of impurities in cubic and lower symmetry insulators: the influence of pressure.

scientific article published on 13 April 2006

Orbital disproportionation and spin crossover as a pseudo Jahn-Teller effect

scientific article published on 01 September 2006

Origin of small barriers in Jahn-Teller systems: quantifying the role of 3d-4s hybridization in the model system NaCl:Ni+

artículo científico publicado en 2013

Origin of the exotic blue color of copper-containing historical pigments.

artículo científico publicado en 2014

Pseudo Jahn-Teller origin of cis-trans and other conformational changes. The role of double bonds

artículo científico publicado en 2011

Pseudo Jahn-Teller origin of nonplanarity and rectangular-ring structure of tetrafluorocyclobutadiene

artículo científico publicado en 2012

Quantifying local and cooperative components in the ferroelectric distortion of BaTiO(3): learning from the off-center motion in the MnCl(6)(5-) complex formed in KCl:Mn(+).

artículo científico publicado en 2014

Sharp lines due to Cr³⁺ and Mn²⁺ impurities in insulators: going beyond the usual Tanabe-Sugano approach

artículo científico publicado en 2014

Spectrochemical Series and the Dependence of Racah and 10Dq Parameters on the Metal−Ligand Distance: Microscopic Origin ⬇️

artículo científico publicado el 4 de febrero de 2011

The giant magnetic anisotropy energy of Fe+ ions in SrCl2

artículo científico publicado en 2009

Theoretical guidelines to create and tune electric skyrmion bubbles

artículo científico publicado en 2019

Theoretical study of the magnetic anisotropy and magnetic tunnelling in mononuclear Ni(ii) complexes with potential molecular magnet behavior

Transition metal complexes coupled to vacancies in oxides: origin of different properties of Cr3+ in MgO bounded to a <100> or <110> Mg2+ vacancy.

artículo científico publicado en 2013

Treatment of the Multimode Jahn–Teller Problem in Small Aromatic Radicals

artículo científico publicado en 2011

Tunneling splitting of Jahn-Teller ions in oxides

artículo científico publicado en 2010

Why are some ML2 molecules (M = Ca, Sr, Ba; L = H, F, Cl, Br) bent while others are linear? Implications of the pseudo Jahn-Teller effect

scientific article published on 01 August 2007

Lista de obras de Pablo García-Fernández

A Practical Computational Approach to Study Molecular Instability Using the Pseudo-Jahn–Teller Effect

A simple monomer-based model-Hamiltonian approach to combine excitonic coupling and Jahn-Teller theory.

Ab initio and experimental studies of the large-amplitude motion in BF2OH

Ab initio simulation of the vibrationally resolved photoelectron spectrum of Si3-

Chiral structures of electric polarization vectors quantified by X-ray resonant scattering

Class of molecular and solid state systems with correlated magnetic and dielectric bistabilities induced by the pseudo Jahn-Teller effect

Colour due to Cr3+ions in oxides: a study of the model system MgO:Cr3+ ⬇️

Comment on "Molecular structure and dynamics of off-center Cu(2+) ions and strongly coupled Cu(2+)-Cu(2+) pairs in BaF(2) crystals: Electron paramagnetic resonance and electron spin relaxation studies" [J. Chem. Phys. 127, 124705 (2007)]

Cr3+-doped fluorides and oxides: role of internal fields and limitations of the Tanabe-Sugano approach.

Cu2+ in layered compounds: origin of the compressed geometry in the model system K2ZnF4:Cu2+

Deviations from Born-Oppenheimer theory in structural chemistry: Jahn-Teller, pseudo Jahn-Teller, and hidden pseudo Jahn-Teller effects in C3H3 and C3H3(-).

General treatment of the multimode Jahn-Teller effect: study of fullerene cations.

Highly Confined Spin-Polarized Two-Dimensional Electron Gas inSrTiO3/SrRuO3Superlattices

Improvement of d-d interactions in density functional tight binding for transition metal ions with a ligand field model: assessment of a DFTB3+U model on nickel coordination compounds

Interplay of Couplings between Antiferrodistortive, Ferroelectric, and Strain Degrees of Freedom in MonodomainPbTiO3/SrTiO3Superlattices ⬇️

Jahn–Teller effect in Ag2+ doped KCl and NaCl: Is there any influence of the host lattice?

Local symmetry change in BaF2:Mn2+ at approximately 50 K: microscopic insight

Lost topological (Berry) phase factor in electronic structure calculations. Example: the ozone molecule

Magnetic Anisotropy in “Scorpionate” First-Row Transition-Metal Complexes: A Theoretical Investigation

Microscopic insight into properties and electronic instabilities of impurities in cubic and lower symmetry insulators: the influence of pressure.

Orbital disproportionation and spin crossover as a pseudo Jahn-Teller effect

Origin of small barriers in Jahn-Teller systems: quantifying the role of 3d-4s hybridization in the model system NaCl:Ni+

Origin of the exotic blue color of copper-containing historical pigments.

Pseudo Jahn-Teller origin of cis-trans and other conformational changes. The role of double bonds

Pseudo Jahn-Teller origin of nonplanarity and rectangular-ring structure of tetrafluorocyclobutadiene

Quantifying local and cooperative components in the ferroelectric distortion of BaTiO(3): learning from the off-center motion in the MnCl(6)(5-) complex formed in KCl:Mn(+).

Sharp lines due to Cr³⁺ and Mn²⁺ impurities in insulators: going beyond the usual Tanabe-Sugano approach

Spectrochemical Series and the Dependence of Racah and 10Dq Parameters on the Metal−Ligand Distance: Microscopic Origin ⬇️

The giant magnetic anisotropy energy of Fe+ ions in SrCl2

Theoretical guidelines to create and tune electric skyrmion bubbles

Theoretical study of the magnetic anisotropy and magnetic tunnelling in mononuclear Ni(ii) complexes with potential molecular magnet behavior

Transition metal complexes coupled to vacancies in oxides: origin of different properties of Cr3+ in MgO bounded to a <100> or <110> Mg2+ vacancy.

Treatment of the Multimode Jahn–Teller Problem in Small Aromatic Radicals

Tunneling splitting of Jahn-Teller ions in oxides

Why are some ML2 molecules (M = Ca, Sr, Ba; L = H, F, Cl, Br) bent while others are linear? Implications of the pseudo Jahn-Teller effect