Universal theoretical approach to extract anisotropic spin hamiltonians R Maurice, R Bastardis, C Graaf, N Suaud, T Mallah, N Guihery
Journal of Chemical Theory and Computation 5 (11), 2977-2984, 2009
321 2009 Determining key local vibrations in the relaxation of molecular spin qubits and single-molecule magnets L Escalera-Moreno, N Suaud, A Gaita-Arino, E Coronado
The journal of physical chemistry letters 8 (7), 1695-1700, 2017
177 2017 Light-induced excited spin state trapping: Ab initio study of the physics at the molecular level N Suaud, ML Bonnet, C Boilleau, P Labeguerie, N Guihéry
Journal of the American Chemical Society 131 (2), 715-722, 2009
98 2009 Electron delocalization in mixed-valence Keggin polyoxometalates. Ab initio calculation of the local effective transfer integrals and its consequences on the spin coupling N Suaud, A Gaita-Arino, JM Clemente-Juan, J Sánchez-Marín, ...
Journal of the American Chemical Society 124 (50), 15134-15140, 2002
88 2002 Engineering the magnetic coupling and anisotropy at the molecule–magnetic surface interface in molecular spintronic devices VE Campbell, M Tonelli, I Cimatti, JB Moussy, L Tortech, YJ Dappe, ...
Nature Communications 7 (1), 13646, 2016
79 2016 Pentagonal Bipyramid FeII Complexes: Robust Ising‐Spin Units towards Heteropolynuclear Nanomagnets AK Bar, N Gogoi, C Pichon, VMLDP Goli, M Thlijeni, C Duhayon, N Suaud, ...
Chemistry–A European Journal 23 (18), 4380-4396, 2017
77 2017 Cyano-bridged Fe (II)–Cr (III) single-chain magnet based on pentagonal bipyramid units: On the added value of aligned axial anisotropy C Pichon, N Suaud, C Duhayon, N Guihéry, JP Sutter
Journal of the American Chemical Society 140 (24), 7698-7704, 2018
76 2018 Ab initio evaluation of local effective interactions in N Suaud, MB Lepetit
Physical Review B 62 (1), 402, 2000
74 2000 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 Derivation of spin Hamiltonians from the exact Hamiltonian: Application to systems with two unpaired electrons per magnetic site I de PR Moreira, N Suaud, N Guihéry, JP Malrieu, R Caballol, JM Bofill, ...
Physical Review B 66 (13), 134430, 2002
70 2002 Ab Initio Evaluation of the Charge Ordering in N Suaud, MB Lepetit
Physical review letters 88 (5), 056405, 2002
65 2002 Theoretical Design of High‐Spin Polycyclic Hydrocarbons G Trinquier, N Suaud, JP Malrieu
Chemistry–A European Journal 16 (29), 8762-8772, 2010
58 2010 Electron Delocalization and Electrostatic Repulsion at the Origin of the Strong Spin Coupling in Mixed‐Valence Keggin Polyoxometalates: Ab Initio Calculations of the One‐and … N Suaud, A Gaita‐Ariño, JM Clemente‐Juan, E Coronado
Chemistry–A European Journal 10 (16), 4041-4053, 2004
54 2004 From positive to negative zero-field splitting in a series of strongly magnetically anisotropic mononuclear metal complexes G Novitchi, S Jiang, S Shova, F Rida, I Hlavička, M Orlita, W Wernsdorfer, ...
Inorganic Chemistry 56 (24), 14809-14822, 2017
49 2017 A strategy to determine appropriate active orbitals and accurate magnetic couplings in organic magnetic systems N Suaud, R Ruamps, N Guihéry, JP Malrieu
Journal of Chemical Theory and Computation 8 (11), 4127-4137, 2012
45 2012 Electrically Switchable Magnetic Molecules: Inducing a Magnetic Coupling by Means of an External Electric Field in a Mixed‐Valence Polyoxovanadate Cluster S Cardona‐Serra, JM Clemente‐Juan, E Coronado, A Gaita‐Ariño, ...
Chemistry–A European Journal 21 (2), 763-769, 2015
43 2015 Environment effects on effective magnetic exchange integrals and local spectroscopy of extended strongly correlated systems MB Lepetit, N Suaud, A Gelle, V Robert
The Journal of chemical physics 118 (9), 3966-3973, 2003
32 2003 An extended DFTB-CI model for charge-transfer excited states in cationic molecular clusters: model studies versus ab initio calculations in small PAH clusters L Dontot, N Suaud, M Rapacioli, F Spiegelman
Physical Chemistry Chemical Physics 18 (5), 3545-3557, 2016
31 2016 Chemical tuning of spin clock transitions in molecular monomers based on nuclear spin-free Ni (II) M Rubín-Osanz, F Lambert, F Shao, E Rivière, R Guillot, N Suaud, ...
Chemical science 12 (14), 5123-5133, 2021
27 2021 Modelling electric field control of the spin state in the mixed-valence polyoxometalate [GeV 14 O 40] 8− S Cardona-Serra, JM Clemente-Juan, A Gaita-Ariño, N Suaud, ...
Chemical Communications 49 (83), 9621-9623, 2013
27 2013 