C. Calzado

发表

Magnetic interactions in molecules and highly correlated materials: physical content, analytical derivation, and rigorous extraction of magnetic Hamiltonians.

Nathalie Guihéry, J. Malrieu, R. Caballol, 2014, Chemical reviews.

Evaluation of magnetic terms in Cu4O4 cubane-like systems from selected configuration interaction calculations: a case study of polynuclear transition-metal systems.

C. Calzado, D. Maynau, 2011, The Journal of chemical physics.

Biomimetic trinuclear copper mixed-valence systems: electronic and magnetic parameters from ab initio calculations

C. Calzado, 2009 .

Ab initio systematic determination of the t–J effective Hamiltonian parameters for superconducting Cu-oxides

F. Illas, J. Malrieu, C. Calzado, 1999 .

First principles study of Na adsorption on TiO2 (110) surface

C. Calzado, J. Sanz, M. Miguel, 1998 .

First Principles Study of Na Adsorption

C. Calzado, J. Sanz, M. Miguel, 1998 .

Analysis of the Magnetic Exchange Interactions in Yttrium(III) Complexes Containing Nitronyl Nitroxide Radicals.

B. le Guennic, C. Calzado, K. Bernot, 2017, Inorganic chemistry.

Comparing the peroxo/superoxo nature of the interaction between molecular O2 and β-diketiminato-copper and nickel complexes.

R. Caballol, C. Calzado, Jhon Zapata-Rivera, 2011, Physical chemistry chemical physics : PCCP.

Highly efficient perturbative + 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.

C. Calzado, C. Angeli, D. Maynau, 2016, Physical chemistry chemical physics : PCCP.

Magnetostructural relationships in [Ni(dmit)2]- radical anions.

C. Calzado, Jhon Zapata-Rivera, 2021, Dalton transactions.

Theoretical study of the photoconduction and photomagnetism of the BPY[Ni(dmit)2]2 molecular crystal.

C. Calzado, R. Sánchez-de-Armas, Jhon Zapata-Rivera, 2019, Dalton transactions.

Light-Induced Control of the Spin Distribution on Cu–Dithiolene Complexes: A Correlated Ab Initio Study

C. Calzado, Jhon Zapata-Rivera, 2019, Molecules.

The role of the magnetic orbitals in the calculation of the magnetic coupling constants from multireference perturbation theory methods.

C. Calzado, C. Angeli, 2012, The Journal of chemical physics.

Electronic structure aspects of the complete O2 transfer reaction between Ni(II) and Mn(II) complexes with cyclam ligands.

R. Caballol, C. Calzado, Jhon Zapata-Rivera, 2015, Physical chemistry chemical physics : PCCP.

Determination of the potential of zero charge of Au(111) modified with thiol monolayers.

C. Calzado, A. Cuesta, Pablo Ramírez, 2007, Analytical chemistry.

Excitation Energy Dedicated Molecular Orbitals. Method and Applications to Magnetic Systems

J. Malrieu, R. Caballol, C. Calzado, 2000 .

A theoretical study of the super exchange mechanism and magneto-structural relationships in the [Mn(III)2(μ-F)F4(Me3tacn)2](PF6) coordination compound

C. Calzado, R. Arratia-Pérez, D. Páez‐Hernández, 2018 .

A convenient decontraction procedure of internally contracted state-specific multireference algorithms.

R. Cimiraglia, J. Malrieu, C. Calzado, 2006, The Journal of chemical physics.

Proposal of an extended t-J Hamiltonian for high-Tc cuprates from ab initio calculations on embedded clusters

J. Malrieu, C. Calzado, 2000, cond-mat/0010257.

Local character of magnetic coupling in ionic solids

F. Illas, J. Malrieu, I. P. R. Moreira, 1999 .

Ab initio calculation of the electronic coupling element in bimetallic model compounds [MLM]+, M = Be, Mg, Zn; L = O, S, CH2, CC; electron correlation effects and dependence on the bridge nature

C. Calzado, J. Sanz, 1997 .

Magnetic behaviour vs. structural changes in an isomeric series of binuclear copper(II) complexes: an experimental and theoretical study

C. Calzado, F. Spizzo, C. Angeli, 2014 .

Analysis of the magnetic coupling in binuclear complexes. II. Derivation of valence effective Hamiltonians from ab initio CI and DFT calculations

Jean-Paul Malrieu, J. Malrieu, R. Caballol, 2002 .

Analysis of the magnetic coupling in binuclear complexes. I. Physics of the coupling

J. Malrieu, R. Caballol, C. Calzado, 2002 .

Extending the active space in multireference configuration interaction calculations of magnetic coupling constants

J. Malrieu, R. Caballol, C. Calzado, 2010 .

Analysis of the magnetic coupling in binuclear systems. III. The role of the ligand to metal charge transfer excitations revisited.

Celestino Angeli, Jean-Paul Malrieu, David Taratiel, 2009, The Journal of chemical physics.

Metal-Metal Interactions in Trinuclear Copper(II) Complexes [Cu3(RCOO)4(H2TEA)2] and Binuclear [Cu2(RCOO)2(H2TEA)2]. Syntheses and Combined Structural, Magnetic, High-Field Electron Paramagnetic Resonance, and Theoretical Studies.

C. Calzado, A. Ozarowski, F. Spizzo, 2015, Inorganic chemistry.

Physical analysis of the through-ligand long-distance magnetic coupling: spin-polarization versus Anderson mechanism.

J. Malrieu, C. Calzado, N. Guihéry, 2011, Physical chemistry chemical physics : PCCP.

Elucidating the Electronic Structure and Magnetic and Conducting Properties of μ-Oxo Mn-phthalocyanine [MnPc(CN)]2O Complex

C. Calzado, G. Cárdenas-Jirón, R. Sánchez-de-Armas, 2019, The Journal of Physical Chemistry C.

Magnetic coupling constants of self-assembled Cu(II) [3×3] grids: alternative spin model from theoretical calculations.

C. Calzado, D. Maynau, N. Ben Amor, 2014, Chemistry.

Exchange interactions in [2 × 2] Cu(II) grids: on the reliability of the fitting spin models.

C. Calzado, S. Evangelisti, 2014, Dalton transactions.

Improving the calculation of magnetic coupling constants in MRPT methods

Mariano Spivak, Celestino Angeli, Carmen Jiménez Calzado, 2014, J. Comput. Chem..

Analysis of the magnetic coupling in nitroxide organic biradicals

R. Caballol, C. Calzado, C. Angeli, 2011 .

On the controversial fitting of susceptibility curves of ferromagnetic Cu(II) cubanes: insights from theoretical calculations.

C. Calzado, 2013, Chemistry.

Beyond Kahn's Model: Substituent and Heteroatom Influence on Exchange Interaction in a Metal-Verdazyl Complex

V. Robert, C. Calzado, L. Norel, 2010 .

Evaluation of the Magnetic Interactions in Salts Containing [Ni(dmit)2]− Radical Anions

C. Calzado, D. Maynau, Jhon Zapata-Rivera, 2017 .

Electronic Structure and Magnetic Interactions in the Radical Salt [BEDT-TTF]2[CuCl4].

C. Calzado, Bárbara Rodríguez-García, N. C. Hernández, 2018, Inorganic chemistry.

Mechanism of Magnetostructural Transitions in Copper-Nitroxide-Based Switchable Molecular Magnets: Insights from ab Initio Quantum Chemistry Calculations.

M. Fedin, C. Calzado, B. L. Guennic, 2015, Inorganic chemistry.

Metal-ligand delocalization in magnetic orbitals of binuclear complexes

Daniel Maynau, Jean-Paul Malrieu, J. Malrieu, 2002 .

The role of macrocyclic ligands in the peroxo/superoxo nature of Ni–O2 biomimetic complexes

Jhon Zapata-Rivera, Rosa Caballol, Carmen J. Calzado, 2012, J. Comput. Chem..

Microscopic origins of the ferromagnetic exchange coupling in oxoverdazyl-based Cu(II) complex.

V. Robert, C. Calzado, C. Train, 2010, The Journal of chemical physics.

Evaluation of the Giant Ferromagnetic π-d Interaction in Iron-Phthalocyanine Molecule.

C. Calzado, R. Sánchez-de-Armas, 2018, The journal of physical chemistry. A.

Role of the electron transfer and magnetic exchange interactions in the magnetic properties of mixed-valence polyoxovanadate complexes.

C. Calzado, E. Coronado, J. Clemente-Juan, 2008, Inorganic chemistry.

Origin and evaluation of the four-spin operators in magnetic lattices

J. Malrieu, C. Calzado, 2004 .

Local Orbitals for the Truncation of Inactive Space: Application to Magnetic Systems

Stefano Evangelisti, Daniel Maynau, C. Calzado, 2003 .

Four-spin cyclic exchange in spin ladder cuprates

J. Malrieu, R. Caballol, C. Calzado, 2003 .

Ab initio determination of an extended Heisenberg Hamiltonian in CuO2 layers

J. Malrieu, C. Calzado, J.-P. Malrieu, 2000, cond-mat/0010259.

Accurate ab initio determination of magnetic interactions and hopping integrals in La2−xSrxCuO4 systems

J. Malrieu, C. Calzado, J. Sanz, 2000 .

On the reaction mechanism of the complete intermolecular O2 transfer between mononuclear nickel and manganese complexes with macrocyclic ligands.

F. Neese, R. Caballol, C. Calzado, 2014, Chemistry.

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.

K. Awaga, V. Robert, C. Calzado, 2013, Inorganic chemistry.

Electronic structure of Ca Cu2 O3: Spin ladder versus one-dimensional spin chain

R. Caballol, C. Calzado, C. Graaf, 2005 .

A general procedure to evaluate many-body spin operator amplitudes from periodic calculations: application to cuprates

F. Illas, J. Malrieu, I. P. R. Moreira, 2007 .

Accurate Determination of the Electronic Structure Parameters of the Spin Ladder Compounds SrCu2O3, Sr2Cu3O5 and CaCu2O3

R. Caballol, C. Calzado, C. Graaf, 2006 .

Theoretical models for ?-Al2O3 (110) surface hydroxylation: An ab initio embedded cluster study

C. Calzado, F. M. Poveda, Javier Fernndez Sanz, 1998 .

Spin-crossover complexes in nanoscale devices: main ingredients of the molecule-substrate interactions.

C. Calzado, R. Sánchez-de-Armas, E. Burzurí, 2021, Nanoscale.

Multi-scale multireference configuration interaction calculations for large systems using localized orbitals: partition in zones.

Daniel Maynau, C. Calzado, Carmen J Calzado, 2012, The Journal of chemical physics.

Electronic structure and relative stability of 1:1 Cu‐O2 adducts from difference‐dedicated configuration interaction calculations

Jhon Zapata-Rivera, Rosa Caballol, Carmen J. Calzado, 2011, J. Comput. Chem..

Direct generation of local orbitals for multireference treatment and subsequent uses for the calculation of the correlation energy

Stefano Evangelisti, Daniel Maynau, Jean-Paul Malrieu, 2002 .

A theoretical study of the NaTiO2 (001) rutile interaction

C. Calzado, J. Sanz, J. Oviedo, 1997 .

Comparison between explicitly correlated and density functional theory calculations in mixed-valence model systems

J. Malrieu, C. Calzado, 2000 .

Bond electron pair: Its relevance and analysis from the quantum chemistry point of view

Celestino Angeli, Carmen Jiménez Calzado, Jean-Paul Malrieu, 2007, J. Comput. Chem..

First-principles periodic calculation of four-body spin terms in high-Tc cuprate superconductors.

F. Illas, J. Malrieu, I. P. R. Moreira, 2006, Physical review letters.

A photo-induced spin crossover based molecular switch and spin filter operating at room temperature.

C. Calzado, G. Cárdenas-Jirón, R. Sánchez-de-Armas, 2021, Dalton transactions.

The electronic structure of Ullman's biradicals: an orthogonal valence bond interpretation.

R. Caballol, C. Calzado, C. de Graaf, 2011, Physical chemistry chemical physics : PCCP.

Electrochemical formation and electron transfer through self-assembled monolayers of 4-mercaptophenol on mercury

C. Calzado, Pablo Ramírez, R. Andreu, 2005 .

Spin-state-dependent electrical conductivity in single-walled carbon nanotubes encapsulating spin-crossover molecules

C. Calzado, M. García-Hernández, Arturo Gamonal, 2021, Nature Communications.

Copper–nitroxide based breathing crystals: a unified mechanism of gradual magnetostructural transition supported by quantum chemistry calculations

C. Calzado, N. Cruz Hernández, R. Sánchez-de-Armas, 2019, Inorganic Chemistry Frontiers.

Light-Induced Spin Transitions in Copper-Nitroxide-Based Switchable Molecular Magnets: Insights from Periodic DFT+U Calculations.

C. Calzado, N. Cruz Hernández, R. Sánchez-de-Armas, 2018, Chemistry.

Reduction of the CI dimension based on the use of local orbitals: Application to conjugated systems and excited states

Stefano Evangelisti, Daniel Maynau, C. Calzado, 2006 .

The deposition of the spin crossover Fe(II)-pyrazolylborate complex on Au(111) surface at molecular level.

C. Calzado, R. Sánchez-de-Armas, Nicolás Montenegro-Pohlhammer, 2020, Chemistry.

Molecular dynamics simulations of the MgO(001) surface hydroxylation

C. Calzado, J. Sanz, J. Oviedo, 1998 .

Molecular dynamics simulations of Na deposition on the TiO2(110) surface

C. Calzado, J. Sanz, M. Miguel, 1998 .

Computational demonstration of isomer- and spin-state-dependent charge transport in molecular junctions composed of charge-neutral iron(II) spin-crossover complexes.

C. Calzado, M. Ruben, G. Cárdenas-Jirón, 2023, Dalton Transactions.

DFTversus CI determination of the electron-transfer matrix element in some case examples

Javier Fdez. Sanz, C. Calzado, Carmen J. Calzado, 2000 .

Effect of on-site Coulomb repulsion term U on the band-gap states of the reduced rutile (110) TiO2 surface

C. Calzado, J. Sanz, N. C. Hernández, 2008 .

Theoretical approach to the one-step versus two-step spin transitions in Hofmann-like FeII SCO metal-organic frameworks

C. Calzado, R. Sánchez-de-Armas, D. Arias-Olivares, 2023, Materials Today Chemistry.

The use of local orbitals in multireference calculations

José-Vicente Pitarch Ruiz, R. Cimiraglia, J. Malrieu, 2003 .

Magnetic interactions in molecules and highly correlated materials: physical content, analytical derivation, and rigorous extraction of magnetic Hamiltonians.

J. Malrieu, R. Caballol, C. Calzado, 2014, Chemical reviews.

Multiple complete active space self-consistent field solutions

R. Cimiraglia, C. Calzado, C. Angeli, 2003 .

Analysis of the magnetic coupling in binuclear complexes. II. Derivation of valence effective Hamiltonians from ab initio CI and DFT calculations

J. Malrieu, R. Caballol, C. Calzado, 2002 .

C. Calzado, A. Ozarowski, F. Spizzo, 2015, Inorganic chemistry.

Improving the calculation of magnetic coupling constants in MRPT methods

C. Calzado, C. Angeli, C. Graaf, 2014, J. Comput. Chem..

Heisenberg behavior of some carbon‐beryllium compounds: How well truncated‐CI approaches work

Stefano Evangelisti, Antonio Monari, Carmen J. Calzado, 2011, J. Comput. Chem..

Analysis of the magnetic coupling in binuclear systems. III. The role of the ligand to metal charge transfer excitations revisited.

J. Malrieu, R. Caballol, C. Calzado, 2009, The Journal of chemical physics.

On the reaction mechanism of the complete intermolecular O2 transfer between mononuclear nickel and manganese complexes with macrocyclic ligands.

F. Neese, R. Caballol, C. Calzado, 2014, Chemistry.

Dinitrogen Activation Mediated by the (P2PPh)Fe Complex: Electronic Structure, Dimerization Mechanism, and Magnetic Coupling

C. Calzado, Jhon Zapata-Rivera, 2024, Inorganic chemistry.