List of works - Pablo García-Fernández

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

scientific article published on 12 March 2014

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

scientific article published in November 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-

scientific article published on 01 February 2007

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

scientific article published in 2022

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

scientific article published on 17 June 2011

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)]

scientific article published on 01 November 2008

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

scientific article

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

scientific article published on 31 May 2013

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

scientific article published on 6 August 2013

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

scientific article

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

scientific article published in Physical Review Letters

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 ⬇️

scientific article published on November 15, 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

scientific article published on 28 April 2006

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

scientific article published on 15 January 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+

scientific article published on 29 July 2013

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

scientific article published on 17 December 2014

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

scientific article published on 17 January 2011

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

scientific article published on 10 July 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(+).

scientific article published on 19 June 2014

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

scientific article published on 14 March 2014

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

scientific article published on February 4, 2011

The giant magnetic anisotropy energy of Fe+ ions in SrCl2

scientific article published on 01 September 2009

Theoretical guidelines to create and tune electric skyrmion bubbles

scientific article published on 15 February 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.

scientific article published on 13 November 2013

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

scientific article published on 14 September 2011

Tunneling splitting of Jahn-Teller ions in oxides

scientific article published on 21 January 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

List of works by Pablo García-Fernández