P. García-Fernández

发表

Origin of the Anomalous Color of Egyptian and Han Blue Historical Pigments: Going beyond the Complex Approximation in Ligand Field Theory.

J. A. Aramburu, P. García-Fernández, M. Moreno, 2016 .

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.

Q. Cui, M. Elstner, P. García-Fernández, 2020, Physical chemistry chemical physics : PCCP.

Novel Methodologies to Model Charge Transport in Metal-Air Batteries

M. Kuisma, J. M. G. Lastra, M. Melander, 2018, Metal-Air Batteries.

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

I. Bersuker, J. E. Boggs, Yang Liu, 2011, Physical chemistry chemical physics : PCCP.

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

I. Bersuker, J. E. Boggs, P. García-Fernández, 2006, The Journal of chemical physics.

A Genuine Jahn-Teller System with Compressed Geometry and Quantum Effects Originating from Zero-Point Motion.

J. A. Aramburu, J. M. García‐Lastra, P. García-Fernández, 2016, Chemphyschem : a European journal of chemical physics and physical chemistry.

Off-centre motion in doped cubic oxides: A general view on the instability

J. A. Aramburu, P. García-Fernández, M. Moreno, 2015 .

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

J. A. Aramburu, M. T. Barriuso, J. M. García‐Lastra, 2013, Inorganic chemistry.

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

J. A. Aramburu, M. T. Barriuso, J. M. García‐Lastra, 2013, Inorganic chemistry.

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

J. A. Aramburu, M. T. Barriuso, J. M. García‐Lastra, 2006 .

Large Differences in the Optical Spectrum Associated with the Same Complex: The Effect of the Anisotropy of the Embedding Lattice.

J. A. Aramburu, J. M. García‐Lastra, P. García-Fernández, 2017, Inorganic chemistry.

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

I. Bersuker, J. E. Boggs, P. García-Fernández, 2013, The journal of physical chemistry. A.

Benchmark study for the application of density functional theory to the prediction of octahedral tilting in perovskites

Niall J. English, J. A. Aramburu, N. English, 2012 .

Atomic scale crystal field mapping of polar vortices in oxide superlattices

Lane W. Martin, J. Junquera, P. Ercius, 2021, Nature Communications.

Dielectric function and plasmonic behavior of Ga(II) and Ga(III)

J. Junquera, April Brown, M. Losurdo, 2019, Optical Materials Express.

Tunneling splitting of Jahn-Teller ions in oxides.

J. A. Aramburu, M. T. Barriuso, P. García-Fernández, 2010, Physical review letters.

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

J. A. Aramburu, P. García-Fernández, M. Moreno, 2014, Journal of chemical theory and computation.

Coherent tunneling inCu2+- andAg2+-doped MgO andCaO:Cu2+explored throughab initiocalculations

J. A. Aramburu, M. T. Barriuso, P. García-Fernández, 2005 .

Pressure Effects on 3dn (n=4, 9) Insulating Compounds: Long Axis Switch in Na3MnF6 not Due to the Jahn‐Teller Effect

J. A. Aramburu, J. M. García‐Lastra, P. García-Fernández, 2022, Chemistry.

Influence of magnetic ordering on structural instabilities in insulating perovskites

J. A. Aramburu, P. García-Fernández, M. Moreno, 2011 .

Theoretical insight into the Jahn–Teller system NaCl:Rh2+

J. A. Aramburu, M. T. Barriuso, P. García-Fernández, 2001 .

Challenges in assignment of orbital populations in a high spin manganese(III) complex.

A. J. Fitzpatrick, H. Müller‐Bunz, P. García-Fernández, 2016, Dalton transactions.

Electrostatic Control of Orbital Ordering in Noncubic Crystals

J. A. Aramburu, P. García-Fernández, M. Moreno, 2014 .

Pseudo-Jahn-Teller origin of geometry and pseudorotations in second row tetra-atomic clusters X4 (X=Na, Mg, Al, Si, P, S).

I. Bersuker, J. E. Boggs, P. García-Fernández, 2006, The Journal of chemical physics.

Compounds Containing Tetragonal Cu2+ Complexes: Is the dx2–y2–d3z2–r2 Gap a Direct Reflection of the Distortion?

J. A. Aramburu, M. T. Barriuso, J. M. García‐Lastra, 2013 .

Nanosession: Ferroelectric Interfaces

R. Dittmann, Q. Ramasse, S. Pennycook, 2013 .

Nanosession: 2D Electron Systems - Atomic Configurations

R. Dittmann, R. Waser, M. Kamp, 2013 .

Origin of the Zero-Field Splitting in Mononuclear Octahedral Mn(IV) Complexes: A Combined Experimental and Theoretical Investigation.

Elena A. Buvaylo, J. Wosnitza, C. Duboc, 2016, Inorganic chemistry.

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

P. García-Fernández, M. Zlatar, M. Gruden-Pavlović, 2014 .

Exploring the applicability of density functional tight binding to transition metal ions. Parameterization for nickel with the spin‐polarized DFTB3 model

Qiang Cui, Marcus Elstner, Milena Vujovic, 2018, J. Comput. Chem..

Insight into Compounds with Cu(H2O)62+ Units: New Ideas for Understanding Cu2+ in Tutton Salts

J. A. Aramburu, J. M. García‐Lastra, A. Bhowmik, 2019, The Journal of Physical Chemistry C.

Spectrochemical series and the dependence of Racah and 10 Dq parameters on the metal-ligand distance: microscopic origin.

J. A. Aramburu, M. T. Barriuso, J. M. García‐Lastra, 2011, The journal of physical chemistry. A.

Magnetic anisotropy in "scorpionate" first-row transition-metal complexes: a theoretical investigation.

C. Daul, P. García-Fernández, M. Zlatar, 2015, Chemistry.

Red‐to‐Yellow Pressure‐Induced Phase Transition in Pt(bpy)Cl2: Spectroscopic Study Supported by DFT Calculations

J. M. García‐Lastra, O. Wenger, P. García-Fernández, 2007 .

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

J. A. Aramburu, M. T. Barriuso, P. García-Fernández, 2013, The journal of physical chemistry. A.

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

J. A. Aramburu, M. T. Barriuso, J. M. García‐Lastra, 2006, Journal of physics. Condensed matter : an Institute of Physics journal.

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

J. A. Aramburu, M. T. Barriuso, J. M. García‐Lastra, 2011, The journal of physical chemistry. A.

Instabilities in Doped Materials Driven by Pseudo Jahn–Teller Mechanisms

J. A. Aramburu, M. T. Barriuso, J. M. García‐Lastra, 2009 .

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

J. A. Aramburu, M. T. Barriuso, P. García-Fernández, 2008, The Journal of chemical physics.

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

J. A. Aramburu, M. T. Barriuso, J. M. García‐Lastra, 2013, Journal of physics. Condensed matter : an Institute of Physics journal.

Internal electric fields and color shift in Cr3+-based gemstones

J. A. Aramburu, M. T. Barriuso, J. M. García‐Lastra, 2012 .

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

J. A. Aramburu, M. T. Barriuso, J. M. García‐Lastra, 2014, The journal of physical chemistry. A.

Transition metal impurities in fluorides: Role of electronic structure of fluorine on spectroscopic properties

J. A. Aramburu, M. T. Barriuso, J. M. García‐Lastra, 2011 .

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

J. A. Aramburu, P. García-Fernández, M. Moreno, 2015, Inorganic chemistry.

Dynamic and Static Jahn-Teller Effect in Impurities: Determination of the Tunneling Splitting

J. A. Aramburu, M. T. Barriuso, P. García-Fernández, 2011 .

Origin of warping in theE⊗eJahn-Teller problem: Quadratic vibronic coupling versus anharmonicity and application toNaCl:Rh2+and triangular molecules

J. A. Aramburu, M. T. Barriuso, I. Bersuker, 2005 .

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(+).

J. A. Aramburu, J. M. García‐Lastra, F. Calle‐Vallejo, 2014, Inorganic chemistry.

An insight into the local Oh →Td instability in BaF2:Mn2+

J. A. Aramburu, M. T. Barriuso, P. García-Fernández, 2010 .

Pseudo Jahn–Teller origin of ferroelectric instability in BaTiO3 type perovskites: The Green's function approach and beyond

I. Bersuker, V. Polinger, P. García-Fernández, 2015 .

High magnetic anisotropy of Fe + ions in KTaO 3 and SrCl 2

J. A. Aramburu, M. T. Barriuso, C. Daul, 2010 .

Nature of the Fe 4 2 center in KTaO 3 : A density functional theory study

J. A. Aramburu, M. T. Barriuso, J. M. García‐Lastra, 2008 .

Jahn–Teller and Non-Jahn–Teller Systems Involving CuF64– Units: Role of the Internal Electric Field in Ba2ZnF6:Cu2+ and Other Insulating Systems

J. A. Aramburu, J. M. García‐Lastra, P. García-Fernández, 2017 .

Pseudo-Jahn-Teller origin of the low barrier hydrogen bond in N(2)H(7) (+).

J. A. Aramburu, J. Junquera, J. M. García‐Lastra, 2008, The Journal of chemical physics.

Order–Disorder Transitions in a Polar Vortex Lattice

J. Junquera, R. Ramesh, Long-qing Chen, 2021, Advanced Functional Materials.

Local negative permittivity and topological phase transition in polar skyrmions

Christian J. Long, D. Muller, J. Bokor, 2020, Nature Materials.

Spatially resolved steady-state negative capacitance

Christopher T. Nelson, Jorge Íñiguez, Sayeef Salahuddin, 2019, Nature.

Strong dependence of 10Dq on the metal-ligand distance: Key role played by the s-p hybridization on ligands

J. A. Aramburu, M. T. Barriuso, J. M. García‐Lastra, 2006 .

Stability and Polaronic Motion of Self-Trapped Holes in Silver Halides: Insight through DFT+U Calculations

J. A. Aramburu, J. M. García‐Lastra, P. García-Fernández, 2016 .

Study of silver atoms in anionic position in KCl

J. A. Aramburu, M. T. Barriuso, P. García-Fernández, 2002 .

Pseudo-Jahn-Teller instability in the axial Fe + center in KTaO3

J. A. Aramburu, M. T. Barriuso, M. Moreno, 2009 .

Key Role of Covalent Bonding in Octahedral Tilting in Perovskites

J. A. Aramburu, M. T. Barriuso, P. García-Fernández, 2010 .

Emergent chirality in the electric polarization texture of titanate superlattices

Christopher T. Nelson, Jorge Íñiguez, Javier Junquera, 2018, Proceedings of the National Academy of Sciences.

Observation of room-temperature polar skyrmions

R. Ramesh, P. Shafer, J. F. Liu, 2019, Nature.

Phase coexistence and electric-field control of toroidal order in oxide superlattices.

M. Raschke, J. Junquera, Hua Zhou, 2017, Nature materials.

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

J. Junquera, L. Martin, J. Íñiguez, 2022, Nature Communications.

Structural Chirality of Polar Skyrmions Probed by Resonant Elastic X-Ray Scattering.

Lane W. Martin, J. Junquera, J. Íñiguez, 2022, Physical review letters.

Interplay of couplings between antiferrodistortive, ferroelectric, and strain degrees of freedom in monodomain PbTiO3/SrTiO3 superlattices.

J. Junquera, P. Aguado-Puente, P. García-Fernández, 2011, Physical review letters.

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

I. Bersuker, J. E. Boggs, P. García-Fernández, 2006, Physical review letters.

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

J. Stanton, J. E. Boggs, P. García-Fernández, 2007, The Journal of chemical physics.

New Ideas for Understanding the Structure and Magnetism in AgF2: Prediction of Ferroelasticity

J. A. Aramburu, P. García-Fernández, M. Moreno, 2021, Chemistry.

Observation of room-temperature polar skyrmions

Lane W. Martin, D. Muller, J. Junquera, 2019, Nature.

Changing the Usual Interpretation of the Structure and Ground State of Cu2+-Layered Perovskites

J. A. Aramburu, J. M. García‐Lastra, P. García-Fernández, 2018 .

The giant magnetic anisotropy energy of Fe+ ions in SrCl2.

J. A. Aramburu, M. T. Barriuso, C. Daul, 2009, Physical chemistry chemical physics : PCCP.

Gallium Polymorphs: Phase‐Dependent Plasmonics

J. Junquera, M. Losurdo, F. González, 2019, Advanced Optical Materials.

Treatment of the multimode Jahn-Teller problem in small aromatic radicals.

C. Daul, P. García-Fernández, M. Zlatar, 2011, The journal of physical chemistry. A.

Polymorphic gallium for active resonance tuning in photonic nanostructures: from bulk gallium to two-dimensional (2D) gallenene

J. Junquera, M. Losurdo, F. Moreno, 2020 .

Highly confined spin-polarized two-dimensional electron gas in SrTiO3/SrRuO3 superlattices.

J. Junquera, Philippe Ghosez, D. Bilc, 2012, Physical review letters.

Electric field control of chirality

M. Raschke, J. Junquera, E. Barnard, 2021, Science advances.

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

L. Coudert, J. E. Boggs, J. Demaison, 2008, The journal of physical chemistry. A.

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

A. Dreuw, P. García-Fernández, M. Zlatar, 2013, The Journal of chemical physics.

Pure Chiral Polar Vortex Phase in PbTiO3/SrTiO3 Superlattices with Tunable Circular Dichroism.

J. Junquera, L. Martin, R. Ramesh, 2023, Nano letters.

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

C. Daul, P. García-Fernández, M. Zlatar, 2013, Physical chemistry chemical physics : PCCP.

Off-center instability in SrCl2: Fe+ : Role of unoccupied 4p orbitals

J. A. Aramburu, M. T. Barriuso, M. Moreno, 2006 .

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)].

J. A. Aramburu, M. T. Barriuso, M. Moreno, 2008, Journal of Chemical Physics.

Insulators containing CuCl 4 X 2 2- (X=H 2 O, NH 3 ) units: Origin of the orthorhombic distortion observed only for CuCl 4 (H 2 O) 2 2-

J. A. Aramburu, M. T. Barriuso, J. M. García‐Lastra, 2012 .

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

A. Dreuw, P. García-Fernández, M. Zlatar, 2013, The Journal of chemical physics.

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

C. Daul, P. García-Fernández, M. Zlatar, 2013, Physical chemistry chemical physics : PCCP.