| Magnetic interactions in molecules and highly correlated materials: physical content, analytical derivation, and rigorous extraction of magnetic Hamiltonians JP Malrieu, R Caballol, CJ Calzado, C De Graaf, N Guihery Chemical reviews 114 (1), 429-492, 2014 | 404 | 2014 |
| Analysis of the magnetic coupling in binuclear complexes. I. Physics of the coupling CJ Calzado, J Cabrero, JP Malrieu, R Caballol The Journal of chemical physics 116 (7), 2728-2747, 2002 | 325 | 2002 |
| Analysis of the magnetic coupling in binuclear complexes. II. Derivation of valence effective Hamiltonians from ab initio CI and DFT calculations CJ Calzado, J Cabrero, JP Malrieu, R Caballol The Journal of chemical physics 116 (10), 3985-4000, 2002 | 252 | 2002 |
| Effect of on-site Coulomb repulsion term on the band-gap states of the reduced rutile (110) surface CJ Calzado, NC Hernández, JF Sanz Physical Review B—Condensed Matter and Materials Physics 77 (4), 045118, 2008 | 198 | 2008 |
| Local character of magnetic coupling in ionic solids I de PR Moreira, F Illas, CJ Calzado, JF Sanz, JP Malrieu, NB Amor, ... Physical Review B 59 (10), R6593, 1999 | 138* | 1999 |
| Direct generation of local orbitals for multireference treatment and subsequent uses for the calculation of the correlation energy D Maynau, S Evangelisti, N Guihéry, CJ Calzado, JP Malrieu The Journal of chemical physics 116 (23), 10060-10068, 2002 | 133 | 2002 |
| Analysis of the magnetic coupling in binuclear systems. III. The role of the ligand to metal charge transfer excitations revisited CJ Calzado, C Angeli, D Taratiel, R Caballol, JP Malrieu The Journal of chemical physics 131 (4), 2009 | 130 | 2009 |
| Proposal of an extended Hamiltonian for high- cuprates from ab initio calculations on embedded clusters CJ Calzado, JP Malrieu Physical Review B 63 (21), 214520, 2001 | 104 | 2001 |
| Accurate ab initio determination of magnetic interactions and hopping integrals in systems CJ Calzado, JF Sanz, JP Malrieu The Journal of Chemical Physics 112 (11), 5158-5167, 2000 | 101 | 2000 |
| Metal− ligand delocalization in magnetic orbitals of binuclear complexes J Cabrero, CJ Calzado, D Maynau, R Caballol, JP Malrieu The Journal of Physical Chemistry A 106 (35), 8146-8155, 2002 | 92 | 2002 |
| Determination of the potential of zero charge of Au (111) modified with thiol monolayers P Ramírez, R Andreu, Á Cuesta, CJ Calzado, JJ Calvente Analytical chemistry 79 (17), 6473-6479, 2007 | 84 | 2007 |
| Four-spin cyclic exchange in spin ladder cuprates CJ Calzado, C de Graaf, E Bordas, R Caballol, JP Malrieu Physical Review B 67 (13), 132409, 2003 | 77 | 2003 |
| Role of the electron transfer and magnetic exchange interactions in the magnetic properties of mixed-valence polyoxovanadate complexes CJ Calzado, JM Clemente-Juan, E Coronado, A Gaita-Arino, N Suaud Inorganic chemistry 47 (13), 5889-5901, 2008 | 73 | 2008 |
| Bond electron pair: Its relevance and analysis from the quantum chemistry point of view JP Malrieu, N Guihéry, CJ Calzado, C Angeli Journal of computational chemistry 28 (1), 35-50, 2007 | 72 | 2007 |
| Metal–Metal Interactions in Trinuclear Copper(II) Complexes [Cu3(RCOO)4(H2TEA)2] and Binuclear [Cu2(RCOO)2(H2TEA)2]. Syntheses and Combined … A Ozarowski, CJ Calzado, RP Sharma, S Kumar, J Jezierska, C Angeli, ... Inorganic Chemistry 54 (24), 11916-11934, 2015 | 63 | 2015 |
| Local orbitals for the truncation of inactive space: Application to magnetic systems CJ Calzado, S Evangelisti, D Maynau The Journal of Physical Chemistry A 107 (38), 7581-7588, 2003 | 60 | 2003 |
| Ab initio systematic determination of the t–j effective hamiltonian parameters for superconducting cu-oxides CJ Calzado, JF Sanz, JP Malrieu, F Illas Chemical physics letters 307 (1-2), 102-108, 1999 | 59 | 1999 |
| Spin-state-dependent electrical conductivity in single-walled carbon nanotubes encapsulating spin-crossover molecules J Villalva, A Develioglu, N Montenegro-Pohlhammer, ... Nature communications 12 (1), 1578, 2021 | 57 | 2021 |
| The role of the magnetic orbitals in the calculation of the magnetic coupling constants from multireference perturbation theory methods C Angeli, CJ Calzado The Journal of Chemical Physics 137 (3), 2012 | 55 | 2012 |
| Ab initio determination of an extended Heisenberg Hamiltonian in CuO 2 layers CJ Calzado, JP Malrieu The European Physical Journal B-Condensed Matter and Complex Systems 21, 375-381, 2001 | 50 | 2001 |
