All Stories

  1. Theoretical inspection of the spin-crossover [Fe(tzpy)2(NCS)2] complex on Au(100) surface

    Article • The Journal of Chemical Physics, January 2021, American Institute of Physics

    Carmen J. Calzado

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

    Article • Physical Chemistry Chemical Physics, January 2015, Royal Society of Chemistry

    Carmen J. Calzado

  3. ChemInform Abstract: Magnetic Interactions in Molecules and Highly Correlated Materials: Physical Content, Analytical Derivation, and Rigorous Extraction of Magnetic Hamiltonians

    Article • ChemInform, February 2014, Wiley

    Carmen J. Calzado

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

    Article • Dalton Transactions, January 2014, Royal Society of Chemistry

    Carmen J. Calzado

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

    Article • New Journal of Chemistry, January 2014, Royal Society of Chemistry

    Carmen J. Calzado, Dr Valeria Ferretti

  6. Magnetic Interactions in Molecules and Highly Correlated Materials: Physical Content, Analytical Derivation, and Rigorous Extraction of Magnetic Hamiltonians

    Article • Chemical Reviews, October 2013, American Chemical Society (ACS)

    Carmen J. Calzado

  7. 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

    Article • Inorganic Chemistry, August 2013, American Chemical Society (ACS)

    Carmen J. Calzado, Dr Alex Domingo

  8. On the Controversial Fitting of Susceptibility Curves of Ferromagnetic CuII Cubanes: Insights from Theoretical Calculations

    Article • Chemistry - A European Journal, December 2012, Wiley

    Carmen J. Calzado

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

    Article • The Journal of Chemical Physics, September 2012, American Institute of Physics

    Carmen J. Calzado

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

    Article • The Journal of Chemical Physics, July 2012, American Institute of Physics

    Celestino Angeli, Carmen J. Calzado

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

    Article • Journal of Computational Chemistry, April 2012, Wiley

    Carmen J. Calzado

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

    Article • The Journal of Chemical Physics, November 2011, American Institute of Physics

    Carmen J. Calzado

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

    Article • Physical Chemistry Chemical Physics, January 2011, Royal Society of Chemistry

    Celestino Angeli, Carmen J. Calzado

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

    Article • Physical Chemistry Chemical Physics, January 2011, Royal Society of Chemistry

    Carmen J. Calzado

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

    Article • Journal of Computational Chemistry, December 2010, Wiley

    Carmen J. Calzado

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

    Article • Journal of Computational Chemistry, November 2010, Wiley

    Carmen J. Calzado

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

    Article • European Journal of Inorganic Chemistry, October 2010, Wiley

    Carmen J. Calzado

  18. Analysis of the magnetic coupling in nitroxide organic biradicals

    Article • Theoretical Chemistry Accounts, October 2010, Springer Science + Business Media

    Carmen J. Calzado

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

    Article • The Journal of Chemical Physics, April 2010, American Institute of Physics

    Carmen J. Calzado

  20. Biomimetic trinuclear copper mixed-valence systems: electronic and magnetic parameters fromab initiocalculations

    Article • Molecular Simulation, October 2009, Taylor & Francis

    Carmen J. Calzado

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

    Article • Theoretical Chemistry Accounts, September 2009, Springer Science + Business Media

    Carmen J. Calzado

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

    Article • The Journal of Chemical Physics, July 2009, American Institute of Physics

    Carmen J. Calzado

  23. Role of the Electron Transfer and Magnetic Exchange Interactions in the Magnetic Properties of Mixed-Valence Polyoxovanadate Complexes

    Article • Inorganic Chemistry, May 2008, American Chemical Society (ACS)

    Carmen J. Calzado

  24. Effect of on-site Coulomb repulsion termUon the band-gap states of the reduced rutile (110)TiO2surface

    Article • Physical Review B, January 2008, American Physical Society (APS)

    Carmen J. Calzado

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

    Article • New Journal of Physics, October 2007, Institute of Physics Publishing

    Carmen J. Calzado

  26. Determination of the Potential of Zero Charge of Au(111) Modified with Thiol Monolayers

    Article • Analytical Chemistry, August 2007, American Chemical Society (ACS)

    Carmen J. Calzado, Dr Angel Cuesta

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

    Article • Journal of Computational Chemistry, November 2006, Wiley

    Carmen J. Calzado

  28. First-Principles Periodic Calculation of Four-Body Spin Terms in High-TcCuprate Superconductors

    Article • Physical Review Letters, August 2006, American Physical Society (APS)

    Carmen J. Calzado

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

    Article • The Journal of Chemical Physics, June 2006, American Institute of Physics

    Carmen J. Calzado

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

    Article • Theoretical Chemistry Accounts, February 2006, Springer Science + Business Media

    Carmen J. Calzado

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

    Article • Journal of Electroanalytical Chemistry, August 2005, Elsevier

    Carmen J. Calzado

  32. Electronic structure ofCaCu2O3: Spin ladder versus one-dimensional spin chain

    Article • Physical Review B, January 2005, American Physical Society (APS)

    Carmen J. Calzado

  33. Local orbitals for quasi-degenerate systems

    Article • Journal of Molecular Structure THEOCHEM, November 2004, Elsevier

    Carmen J. Calzado

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

    Article • Physical Review B, March 2004, American Physical Society (APS)

    Carmen J. Calzado

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

    Article • The Journal of Physical Chemistry A, August 2003, American Chemical Society (ACS)

    Carmen J. Calzado

  36. Multiple complete active space self-consistent field solutions

    Article • Molecular Physics, July 2003, Taylor & Francis

    Carmen J. Calzado

  37. The use of local orbitals in multireference calculations

    Article • Molecular Physics, May 2003, Taylor & Francis

    Carmen J. Calzado

  38. Four-spin cyclic exchange in spin ladder cuprates

    Article • April 2003, American Physical Society (APS)

    Carmen J. Calzado

  39. Multi-reference configuration interaction using localized orbitals: a test study on HN

    Article • Journal of Molecular Structure THEOCHEM, February 2003, Elsevier

    Carmen J. Calzado

  40. Metal−Ligand Delocalization in Magnetic Orbitals of Binuclear Complexes

    Article • The Journal of Physical Chemistry A, August 2002, American Chemical Society (ACS)

    Carmen J. Calzado

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

    Article • The Journal of Chemical Physics, May 2002, American Institute of Physics

    Carmen J. Calzado

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

    Article • The Journal of Chemical Physics, March 2002, American Institute of Physics

    Carmen J. Calzado

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

    Article • The Journal of Chemical Physics, February 2002, American Institute of Physics

    Carmen J. Calzado

  44. Proposal of an extendedt−JHamiltonian for high-Tccuprates fromab initiocalculations on embedded clusters

    Article • May 2001, American Physical Society (APS)

    Carmen J. Calzado

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

    Article • The Journal of Physical Chemistry A, November 2000, American Chemical Society (ACS)

    Carmen J. Calzado

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

    Article • The Journal of Chemical Physics, March 2000, American Institute of Physics

    Carmen J. Calzado

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

    Article • Chemical Physics Letters, February 2000, Elsevier

    Carmen J. Calzado

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

    Article • Chemical Physics Letters, June 1999, Elsevier

    Carmen J. Calzado

  49. Local character of magnetic coupling in ionic solids

    Article • March 1999, American Physical Society (APS)

    Carmen J. Calzado

  50. Physical Factors Governing the Amplitude of the Electron Transfer Integral in Mixed-Valence Compounds

    Article • The Journal of Physical Chemistry A, May 1998, American Chemical Society (ACS)

    Carmen J. Calzado

  51. Molecular dynamics simulations of the MgO(001) surface hydroxylation

    Article • The Journal of Chemical Physics, March 1998, American Institute of Physics

    Carmen J. Calzado

  52. Ab Initio Calculations of the Electron-Transfer Matrix Element in CuI−CuII Mixed-Valence Compounds

    Article • Journal of the American Chemical Society, January 1998, American Chemical Society (ACS)

    Carmen J. Calzado

  53. 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

    Article • The Journal of Physical Chemistry A, February 1997, American Chemical Society (ACS)

    Carmen J. Calzado