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
431 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
328 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
254 2002 Effect of on-site Coulomb repulsion term CJ Calzado, NC Hernández, JF Sanz
Physical Review B—Condensed Matter and Materials Physics 77 (4), 045118, 2008
202 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
140 * 1999 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
135 2009 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
132 2002 Proposal of an extended ab initio calculations on embedded clusters CJ Calzado, JP Malrieu
Physical Review B 63 (21), 214520, 2001
101 2001 Accurate ab initio determination of magnetic interactions and hopping integrals in CJ Calzado, JF Sanz, JP Malrieu
The Journal of Chemical Physics 112 (11), 5158-5167, 2000
100 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
86 2007 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
74 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
74 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 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
70 2021 Metal–Metal Interactions in Trinuclear Copper(II) Complexes [Cu3 (RCOO)4 (H2 TEA)2 ] and Binuclear [Cu2 (RCOO)2 (H2 TEA)2 ]. Syntheses and Combined … A Ozarowski, CJ Calzado, RP Sharma, S Kumar, J Jezierska, C Angeli, ...
Inorganic Chemistry 54 (24), 11916-11934, 2015
65 2015 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
59 2012 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
57 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
57 1999 A convenient decontraction procedure of internally contracted state-specific multireference algorithms C Angeli, CJ Calzado, R Cimiraglia, JP Malrieu
The Journal of chemical physics 124 (23), 2006
49 2006