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
398 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
322 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
253 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 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
139 * 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
134 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
106 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
102 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
83 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
74 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 (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
64 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 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
56 2012 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
55 2021 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