| Corrección | 2024 |
Computational demonstration of isomer- and spin-state-dependent charge transport in molecular junctions composed of charge-neutral iron(II) spin-crossover complexes (vol 52, pg 1229, 2023)
|
DALTON TRANSACTIONS |
| Artículo | 2024 |
Dinitrogen Activation Mediated by the (P2PPh)Fe Complex: Electronic Structure, Dimerization Mechanism, and Magnetic Coupling
|
INORGANIC CHEMISTRY |
| Corrección | 2024 |
Exploring the potential as molecular quantum-dot cellular automata of a mixed-valence Ru2 complex deposited on a Au(111) surface (vol 10, pg 2484, 2023)
|
INORGANIC CHEMISTRY FRONTIERS |
| Corrección | 2024 |
Spin-crossover Fe(II) complexes on a surface: a mixture of low-spin and high-spin molecules at low temperature from quantum-chemistry calculations (vol 9, pg 753, 2022)
|
INORGANIC CHEMISTRY FRONTIERS |
| Artículo | 2024 |
Voltage-induced modulation of the magnetic exchange in binuclear Fe(iii) complex deposited on Au(111) surface
|
DALTON TRANSACTIONS |
| Artículo | 2023 |
Computational demonstration of isomer- and spin-state-dependent charge transport in molecular junctions composed of charge-neutral iron(II) spin-crossover complexes.
|
DALTON TRANSACTIONS |
| Artículo | 2023 |
Exploring the potential as molecular quantum-dot cellular automata of a mixed-valence Ru2 complex deposited on a Au(111) surface
|
INORGANIC CHEMISTRY FRONTIERS |
| Artículo | 2023 |
How complex-surface interactions modulate the spin transition of Fe(II) SCO complexes supported on metallic surfaces?
|
PHYSICAL CHEMISTRY CHEMICAL PHYSICS |
| Artículo | 2023 |
Theoretical approach to the one-step versus two-step spin transitions in Hofmann-like FeII SCO metal-organic frameworks
|
Materials Today Chemistry |
| Artículo | 2022 |
Spin-crossover Fe(ii) complexes on a surface: a mixture of low-spin and high-spin molecules at low temperature from quantum-chemistry calculations
|
INORGANIC CHEMISTRY FRONTIERS |
| Artículo | 2021 |
A photo‐induced spin crossover based molecular switch and spin filter operating at room temperature
|
DALTON TRANSACTIONS |
| Artículo | 2021 |
Deposition of the spin crossover feII–pyrazolylborate complex on Au(111) surface at the molecular level
|
CHEMISTRY-A EUROPEAN JOURNAL |
| Artículo | 2021 |
Magnetostructural relationships in [Ni(dmit)2] − radical anions
|
DALTON TRANSACTIONS |
| Artículo | 2021 |
Spin-crossover complexes in nanoscale devices: main ingredients of the molecule-substrate interactions
|
NANOSCALE |
| Artículo | 2021 |
Spin-state-dependent electrical conductivity in single-walled carbon nanotubes encapsulating spin-crossover molecules.
|
NATURE COMMUNICATIONS |
| Artículo | 2021 |
Theoretical inspection of the spin-crossover [Fe(tzpy)2(NCS)2] complex on Au(100) surface
|
JOURNAL OF CHEMICAL PHYSICS |
| Artículo | 2020 |
Exploiting the π-bonding for the separation of benzene and cyclohexane in zeolites
|
CHEMICAL ENGINEERING JOURNAL |
| Artículo | 2020 |
Transient sub-nanosecond soft X-ray NEXAFS spectroscopy on organic thin films
|
ANALYTICAL CHEMISTRY |
| Artículo | 2020 |
π-Complexation for olefin/paraffin separation using aluminosilicates
|
CHEMICAL ENGINEERING JOURNAL |
| Artículo | 2019 |
Copper-nitroxide based breathing crystals: a unified mechanism of gradual magnetostructural transition supported by quantum chemistry calculations
|
INORGANIC CHEMISTRY FRONTIERS |
| Artículo | 2019 |
Elucidating the Electronic Structure and Magnetic and Conducting Properties of μ-Oxo Mn-phthalocyanine [MnPc(CN)]2O Complex
|
JOURNAL OF PHYSICAL CHEMISTRY C |
| Artículo | 2019 |
Light-Induced Control of the Spin Distribution on Cu-Dithiolene Complexes: A Correlated Ab Initio Study
|
MOLECULES |
| Artículo | 2019 |
Theoretical study of the photoconduction and photomagnetism of the BPY[Ni(dmit)2]2 molecular crystal
|
DALTON TRANSACTIONS |
| Artículo | 2018 |
A theoretical study of the super exchange mechanism and magneto-structural relationships in the [Mn(iii)(2)(-F)F-4(Me(3)tacn)(2)](PF6) coordination compound
|
NEW JOURNAL OF CHEMISTRY |
| Artículo | 2018 |
Electronic Structure and Magnetic Interactions in the Radical Salt [BEDT-TTF](2)[CuCl4]
|
INORGANIC CHEMISTRY |
| Artículo | 2018 |
Evaluation of the Giant Ferromagnetic pi-d Interaction in Iron-Phthalocyanine Molecule
|
JOURNAL OF PHYSICAL CHEMISTRY A |
| Artículo | 2018 |
Improving Olefin Purification Using Metal Organic Frameworks with Open Metal Sites
|
ACS APPLIED MATERIALS & INTERFACES |
| Artículo | 2018 |
Light-induced spin transitions in copper-nitroxide-based switchable molecular magnets: insights from periodic dft plus u calculations
|
CHEMISTRY-A EUROPEAN JOURNAL |
| Artículo | 2018 |
On the Electronic Structure of Cu Chlorophyllin and Its Breakdown Products: A Carbon K-Edge X-ray Absorption Spectroscopy Study
|
JOURNAL OF PHYSICAL CHEMISTRY B |
| Artículo | 2017 |
Analysis of the Magnetic Exchange Interactions in Yttrium(III) Complexes Containing Nitronyl Nitroxide Radicals
|
INORGANIC CHEMISTRY |
| Artículo | 2017 |
Evaluation of the Magnetic Interactions in Salts Containing [Ni(dmit)(2)](-) Radical Anions
|
CHEMISTRY OF MATERIALS |
| Artículo | 2017 |
Investigation of the structural anisotropy in a self-assembling glycinate layer on Cu(100) by scanning tunneling microscopy and density functional theory calculations
|
APPLIED SURFACE SCIENCE |
| Artículo | 2016 |
Bicarbonate Hydrogenation Catalyzed by Iron: How the Choice of Solvent Can Reverse the Reaction
|
ACS CATALYSIS |
| Artículo | 2016 |
Highly efficient perturbative plus variational strategy based on orthogonal valence bond theory for the evaluation of magnetic coupling constants. Application to the trinuclear Cu(II) site of multicopper oxidases
|
PHYSICAL CHEMISTRY CHEMICAL PHYSICS |
| Artículo | 2015 |
Electronic structure aspects of the complete O-2 transfer reaction between Ni(II) and Mn(II) complexes with cyclam ligands
|
PHYSICAL CHEMISTRY CHEMICAL PHYSICS |
| Artículo | 2015 |
Mechanism of Magnetostructural Transitions in Copper-Nitroxide-Based Switchable Molecular Magnets: Insights from ab Initio Quantum Chemistry Calculations
|
INORGANIC CHEMISTRY |
| Artículo | 2015 |
Metal-Metal Interactions in Trinuclear Copper(II) Complexes [Cu-3(RCOO)(4)(H(2)TEA)(2)] and Binuclear [Cu-2(RCOO)(2)(H(2)TEA)(2)]. Syntheses and Combined Structural, Magnetic, High-Field Electron Paramagnetic Resonance, and Theoretical Studies
|
INORGANIC CHEMISTRY |
| Otros | 2015 |
Nanotecnología inspirada en la naturaleza: celdas solares sensibilizadas con colorante
|
Encuentros en la Biología |
| Artículo | 2015 |
On the nature of hydrogen bonds to platinum(II) - which interaction can predict their strength?
|
PHYSICAL CHEMISTRY CHEMICAL PHYSICS |
| Artículo | 2015 |
Real-Time Study of CVD Growth of Silicon Oxide on Rutile TiO<inf>2</inf>(110) Using Tetraethyl Orthosilicate
|
JOURNAL OF PHYSICAL CHEMISTRY C |
| Artículo | 2015 |
Soft X-ray Spectroscopic Properties of Ruthenium Complex Catalyst under CO2 Electrochemical Reduction Conditions: A First-Principles Study
|
JOURNAL OF PHYSICAL CHEMISTRY C |
| Artículo | 2014 |
Exchange interactions in [2 x 2] Cu(II) grids: on the reliability of the fitting spin models
|
DALTON TRANSACTIONS |
| Artículo | 2014 |
Improving the Calculation of Magnetic Coupling Constants in MRPT Methods
|
JOURNAL OF COMPUTATIONAL CHEMISTRY |
| Artículo | 2014 |
Magnetic behaviour vs. structural changes in an isomeric series of binuclear copper(II) complexes: An experimental and theoretical study
|
NEW JOURNAL OF CHEMISTRY |
| Artículo | 2014 |
Magnetic Coupling Constants of Self-Assembled Cu-II [3 x 3] Grids: Alternative Spin Model from Theoretical Calculations
|
CHEMISTRY-A EUROPEAN JOURNAL |
| Revisión | 2014 |
Magnetic Interactions in Molecules and Highly Correlated Materials: Physical Content, Analytical Derivation, and Rigorous Extraction of Magnetic Hamiltonians
|
CHEMICAL REVIEWS |
| Artículo | 2014 |
On the Reaction Mechanism of the Complete Intermolecular O-2 Transfer between Mononuclear Nickel and Manganese Complexes with Macrocyclic Ligands
|
CHEMISTRY-A EUROPEAN JOURNAL |
| Artículo | 2013 |
Multidimensional Network Structures and Versatile Magnetic Properties of Intermolecular Compounds of a Radical Anion Ligand, [1,2,5]Thiadiazolo[3,4-f][1,10]phenanthroline 1,1-Dioxide
|
INORGANIC CHEMISTRY |
| Artículo | 2013 |
On the Controversial Fitting of Susceptibility Curves of Ferromagnetic CuII Cubanes: Insights from Theoretical Calculations
|
CHEMISTRY-A EUROPEAN JOURNAL |
| Artículo | 2013 |
One Site Is Enough: A Theoretical Investigation of Iron-Catalyzed Dehydrogenation of Formic Acid
|
CHEMISTRY-A EUROPEAN JOURNAL |
| Artículo | 2012 |
Coumarin derivatives for dye sensitized solar cells: a TD-DFT study
|
PHYSICAL CHEMISTRY CHEMICAL PHYSICS |
| Artículo | 2012 |
Molecular modification of coumarin dyes for more efficient dye sensitized solar cells
|
JOURNAL OF CHEMICAL PHYSICS |
| Artículo | 2012 |
Multi-scale multireference configuration interaction calculations for large systems using localized orbitals: Partition in zones
|
JOURNAL OF CHEMICAL PHYSICS |
| Artículo | 2012 |
The Role of Macrocyclic Ligands in the Peroxo/Superoxo Nature of Ni-O-2 Biomimetic Complexes
|
JOURNAL OF COMPUTATIONAL CHEMISTRY |
| Artículo | 2012 |
The role of the magnetic orbitals in the calculation of the magnetic coupling constants from multireference perturbation theory methods
|
JOURNAL OF CHEMICAL PHYSICS |
| Artículo | 2011 |
Analysis of the magnetic coupling in nitroxide organic biradicals
|
THEORETICAL CHEMISTRY ACCOUNTS |
| Artículo | 2011 |
Comparing the peroxo/superoxo nature of the interaction between molecular O-2 and beta-diketiminato-copper and nickel complexes
|
PHYSICAL CHEMISTRY CHEMICAL PHYSICS |
| Artículo | 2011 |
Coverage and charge dependent adsorption of butanethiol on the Au(111) surface: A density functional theory study
|
COMPUTATIONAL AND THEORETICAL CHEMISTRY |
| Artículo | 2011 |
Direct vs Indirect Mechanisms for Electron Injection in Dye-Sensitized Solar Cells
|
JOURNAL OF PHYSICAL CHEMISTRY C |
| Artículo | 2011 |
Direct vs. indirect mechanisms for electron injection in DSSC: Catechol and alizarin
|
COMPUTATIONAL AND THEORETICAL CHEMISTRY |
| Artículo | 2011 |
Electronic structure and optical spectra of catechol on TiO2 nanoparticles from real time TD-DFT simulations
|
PHYSICAL CHEMISTRY CHEMICAL PHYSICS |
| Artículo | 2011 |
Electronic Structure and Relative Stability of 1:1 Cu-O-2 Adducts from Difference-Dedicated Configuration Interaction Calculations
|
JOURNAL OF COMPUTATIONAL CHEMISTRY |
| Artículo | 2011 |
Evaluation of magnetic terms in Cu4O4 cubane-like systems from selected configuration interaction calculations: A case study of polynuclear transition-metal systems
|
JOURNAL OF CHEMICAL PHYSICS |
| Artículo | 2011 |
Heisenberg Behavior of Some Carbon-Beryllium Compounds: How Well Truncated-CI Approaches Work
|
JOURNAL OF COMPUTATIONAL CHEMISTRY |
| Artículo | 2011 |
Physical analysis of the through-ligand long-distance magnetic coupling: spin-polarization versus Anderson mechanism
|
PHYSICAL CHEMISTRY CHEMICAL PHYSICS |
| Artículo | 2011 |
The electronic structure of Ullman's biradicals: an orthogonal valence bond interpretation
|
PHYSICAL CHEMISTRY CHEMICAL PHYSICS |
| Artículo | 2010 |
Beyond Kahn's Model: Substituent and Heteroatom Influence on Exchange Interaction in a Metal-Verdazyl Complex
|
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY |
| Artículo | 2010 |
Extending the active space in multireference configuration interaction calculations of magnetic coupling constants
|
THEORETICAL CHEMISTRY ACCOUNTS |
| Artículo | 2010 |
Microscopic origins of the ferromagnetic exchange coupling in oxoverdazyl-based Cu(II) complex
|
JOURNAL OF CHEMICAL PHYSICS |
| Artículo | 2010 |
Real-Time TD-DFT Simulations in Dye Sensitized Solar Cells: The Electronic Absorption Spectrum of Alizarin Supported on TiO2 Nanoclusters
|
JOURNAL OF CHEMICAL THEORY AND COMPUTATION |
| Artículo | 2009 |
Analysis of the magnetic coupling in binuclear systems. III. The role of the ligand to metal charge transfer excitations revisited
|
JOURNAL OF CHEMICAL PHYSICS |
| Artículo | 2009 |
Biomimetic trinuclear copper mixed-valence systems: electronic and magnetic parameters from ab initio calculations
|
MOLECULAR SIMULATION |
| Artículo | 2008 |
Effect of on-site Coulomb repulsion term U on the band-gap states of the reduced rutile (110) TiO(2) surface
|
PHYSICAL REVIEW B |
| Artículo | 2008 |
Methanol and Water Dissociation on TiO2 (110): The Role of Surface Oxygen
|
JOURNAL OF PHYSICAL CHEMISTRY C |
| Artículo | 2008 |
Role of the electron transfer and magnetic exchange interactions in the magnetic properties of mixed-valence polyoxovanadate complexes
|
INORGANIC CHEMISTRY |
| Artículo | 2007 |
A general procedure to evaluate many-body spin operator amplitudes from periodic calculations: application to cuprates
|
NEW JOURNAL OF PHYSICS |
| Ponencia | 2007 |
Approaches to dealing with high-sized polynuclear systems with ab initio methods
|
COMPUTATION IN MODERN SCIENCE AND ENGINEERING VOL 2, PTS A AND B |
| Artículo | 2007 |
Bond electron pair: Its relevance and analysis from the quantum chemistry point of view
|
JOURNAL OF COMPUTATIONAL CHEMISTRY |
| Artículo | 2007 |
Determination of the potential of zero charge of Au(111) modified with thiol monolayers
|
ANALYTICAL CHEMISTRY |
| Capítulo | 2007 |
El proyecto de investigación como herramienta pedagógica en la formación de los alumnos de ciencias químicas
|
Experiencia de innovación universitaria: curso 2004-2005 |
| Artículo | 2007 |
Methanol adsorption and dissociation on TiO2(110) from first principles calculations
|
JOURNAL OF PHYSICAL CHEMISTRY C |
| Artículo | 2006 |
A convenient decontraction procedure of internally contracted state-specific multireference algorithms
|
JOURNAL OF CHEMICAL PHYSICS |
| Artículo | 2006 |
Accurate determination of the electronic structure parameters of the spin ladder compounds SrCu2O3, Sr2Cu3O5 and CaCu2O3
|
THEORETICAL CHEMISTRY ACCOUNTS |
| Artículo | 2006 |
Cylodextrins effects in the substitution reaction of 4,4 '-bpy for the aquo ligand in aquopentacyanoferrate(II): an estimation of the binding constants of the reactant and the transition state to cyclodextrins
|
CHEMICAL PHYSICS |
| Artículo | 2006 |
First-principles periodic calculation of four-body spin terms in high-T-c cuprate superconductors
|
PHYSICAL REVIEW LETTERS |
| Capítulo | 2006 |
Iniciación a la investigación para alumnos de la licenciatura de ciencias químicas
|
La innovación en la enseñanza superior (I): curso 2003-2004 |
| Artículo | 2006 |
Reduction of the CI dimension based on the use of local orbitals: Application to conjugated systems and excited states
|
International Journal of Quantum Chemistry |
| Artículo | 2005 |
Electrochemical formation and electron transfer through self-assembled monolayers of 4-mercaptophenol on mercury
|
JOURNAL OF ELECTROANALYTICAL CHEMISTRY |
| Artículo | 2005 |
Electronic structure of CaCu2O3: Spin ladder versus one-dimensional spin chain
|
PHYSICAL REVIEW B |
| Artículo | 2004 |
Local orbitals for quasi-degenerate systems
|
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM |
| Artículo | 2004 |
Origin and evaluation of the four-spin operators in magnetic lattices
|
PHYSICAL REVIEW B |
| Artículo | 2003 |
Four-spin cyclic exchange in spin ladder cuprates
|
PHYSICAL REVIEW B |
| Artículo | 2003 |
Local orbitals for the truncation of inactive space: Application to magnetic systems
|
JOURNAL OF PHYSICAL CHEMISTRY A |
| Ponencia | 2003 |
Localized orbitals in a multireference context
|
JOURNAL OF COMPUTATIONAL METHODS IN SCIENCES AND ENGINEERING |
| Artículo | 2003 |
Multi-reference configuration interaction using localized orbitals: a test study on H-N
|
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM |
| Artículo | 2003 |
Multiple complete active space self-consistent field solutions
|
MOLECULAR PHYSICS |
| Artículo | 2003 |
The use of local orbitals in multireference calculations
|
MOLECULAR PHYSICS |
| Artículo | 2002 |
Analysis of the magnetic coupling in binuclear complexes. I. Physics of the coupling
|
JOURNAL OF CHEMICAL PHYSICS |
| Artículo | 2002 |
Analysis of the magnetic coupling in binuclear complexes. II. Derivation of valence effective Hamiltonians from ab initio CI and DFT calculations
|
JOURNAL OF CHEMICAL PHYSICS |
| Artículo | 2002 |
Direct generation of local orbitals for multireference treatment and subsequent uses for the calculation of the correlation energy
|
JOURNAL OF CHEMICAL PHYSICS |
| Artículo | 2002 |
Localized orbitals in a Multi-Reference context
|
JOURNAL OF COMPUTATIONAL METHODS IN SCIENCES AND ENGINEERING |
| Artículo | 2002 |
Metal-ligand delocalization in magnetic orbitals of binuclear complexes
|
JOURNAL OF PHYSICAL CHEMISTRY A |
| Artículo | 2001 |
Ab initio determination of an extended Heisenberg Hamiltonian in CuO2 layers
|
EUROPEAN PHYSICAL JOURNAL B |
| Artículo | 2001 |
Modeling alkali atoms deposition on TiO2 (110) surface
|
JOURNAL OF PHYSICAL CHEMISTRY B |
| Artículo | 2001 |
Proposal of an extended t-J Hamiltonian for high-T-c cuprates from ab initio calculations on embedded clusters
|
PHYSICAL REVIEW B |
| Artículo | 2000 |
Accurate ab initio determination of magnetic interactions and hopping integrals in La2-xSrxCuO4 systems
|
JOURNAL OF CHEMICAL PHYSICS |
| Artículo | 2000 |
Comparison between explicitly correlated and density functional theory calculations in mixed-valence model systems
|
CHEMICAL PHYSICS LETTERS |
| Artículo | 2000 |
DFT versus CI determination of the electron-transfer matrix element in some case examples
|
International Journal of Quantum Chemistry |
| Artículo | 2000 |
Excitation energy dedicated molecular orbitals. Method and applications to magnetic systems
|
JOURNAL OF PHYSICAL CHEMISTRY A |
| Artículo | 1999 |
Ab initio systematic determination of the t-J effective Hamiltonian parameters for superconducting Cu-oxides
|
CHEMICAL PHYSICS LETTERS |
| Artículo | 1999 |
Local character of magnetic coupling in ionic solids
|
PHYSICAL REVIEW B |
| Artículo | 1999 |
Theoretical analysis of K adsorption on TiO2(110) rutile surface
|
JOURNAL OF PHYSICAL CHEMISTRY B |
| Artículo | 1998 |
Ab initio calculations of the electron-transfer matrix element in Cu-I-Cu-II mixed-valence compounds
|
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY |
| Artículo | 1998 |
First principles study of Na adsorption on TiO2 (110) surface
|
International Journal of Quantum Chemistry |
| Artículo | 1998 |
Molecular dynamics simulations of Na deposition on the TiO2(110) surface
|
SURFACE SCIENCE |
| Artículo | 1998 |
Molecular dynamics simulations of the MgO(001) surface hydroxylation
|
JOURNAL OF CHEMICAL PHYSICS |
| Artículo | 1998 |
Physical factors governing the amplitude of the electron transfer integral in mixed-valence compounds
|
JOURNAL OF PHYSICAL CHEMISTRY A |
| Artículo | 1998 |
Theoretical models for gamma-Al2O3 (110) surface hydroxylation: An ab initio embedded cluster study
|
International Journal of Quantum Chemistry |
| Artículo | 1997 |
A theoretical study of the Na-TiO2 (001) rutile interaction
|
JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL |
| Artículo | 1997 |
Ab initio calculation of the electronic coupling element in bimetallic model compounds [M-L-M]+, M = Be, Mg, Zn; L = O, S, -CH2-, -C≡C-; electron correlation effects and dependence on the bridge nature
|
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM |
| Artículo | 1997 |
An ab initio study of the CH2O adsorption on the MgO (100) surface. Effects of replacing the active Mg2+ ion by different metallic cations
|
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM |
| Artículo | 1997 |
Dedicated molecular orbitals for the variational determination of the electron-transfer matrix element. Method and application to a Cu(I)-Cu(II) mixed valence compound
|
JOURNAL OF PHYSICAL CHEMISTRY A |
