| Universal theoretical approach to extract anisotropic spin Hamiltonians R Maurice, R Bastardis, C Graaf, N Suaud, T Mallah, N Guihéry Journal of Chemical Theory and Computation 5 (11), 2977-2984, 2009 | 297 | 2009 |
| Giant Ising-Type Magnetic Anisotropy in Trigonal Bipyramidal Ni (II) Complexes: Experiment and Theory R Ruamps, R Maurice, L Batchelor, M Boggio-Pasqua, R Guillot, AL Barra, ... Journal of the American Chemical Society 135 (8), 3017-3026, 2013 | 156 | 2013 |
| Origin of the Magnetic Anisotropy in Heptacoordinate NiII and CoII Complexes R Ruamps, LJ Batchelor, R Maurice, N Gogoi, P Jiménez‐Lozano, ... Chemistry-A European Journal 19 (3), 950-956, 2013 | 154 | 2013 |
| Unusual structure, bonding and properties in a californium borate MJ Polinski, EB Garner III, R Maurice, N Planas, JT Stritzinger, TG Parker, ... Nature chemistry 6 (5), 387-392, 2014 | 134 | 2014 |
| Role of the metal in the bonding and properties of bimetallic complexes involving manganese, iron, and cobalt SJ Tereniak, RK Carlson, LJ Clouston, VG Young Jr, E Bill, R Maurice, ... Journal of the American Chemical Society 136 (5), 1842-1855, 2014 | 118 | 2014 |
| Theoretical determination of the zero-field splitting in copper acetate monohydrate R Maurice, K Sivalingam, D Ganyushin, N Guihéry, C de Graaf, F Neese Inorganic Chemistry 50 (13), 6229-6236, 2011 | 99 | 2011 |
| Rigorous extraction of the anisotropic multispin Hamiltonian in bimetallic complexes from the exact electronic Hamiltonian R Maurice, N Guihéry, R Bastardis, C Graaf Journal of Chemical Theory and Computation 6 (1), 55-65, 2009 | 86 | 2009 |
| Magnetic State of Pyrochlore Cd 2 Os 2 O 7 Emerging from Strong Competition of Ligand Distortions and Longer-Range Crystalline Anisotropy NA Bogdanov, R Maurice, I Rousochatzakis, J van den Brink, L Hozoi Physical Review Letters 110 (12), 127206, 2013 | 80 | 2013 |
| Pentanuclear Cyanide-Bridged Complexes Based on Highly Anisotropic CoII Seven-Coordinate Building Blocks: Synthesis, Structure, and Magnetic Behavior LJ Batchelor, M Sangalli, R Guillot, N Guihéry, R Maurice, F Tuna, ... Inorganic Chemistry 50 (23), 12045-12052, 2011 | 76 | 2011 |
| Experimental and computational evidence of halogen bonds involving astatine N Guo, R Maurice, D Teze, J Graton, J Champion, G Montavon, N Galland Nature chemistry 10 (4), 428-434, 2018 | 72 | 2018 |
| Magnetostructural relations from a combined ab initio and ligand field analysis for the nonintuitive zero-field splitting in Mn (III) complexes R Maurice, C de Graaf, N Guihéry The Journal of chemical physics 133, 084307, 2010 | 69 | 2010 |
| Single-Ion Magnetic Anisotropy and Isotropic Magnetic Couplings in the Metal–Organic Framework Fe2 (dobdc) R Maurice, P Verma, JM Zadrozny, S Luo, J Borycz, JR Long, DG Truhlar, ... Inorganic chemistry 52 (16), 9379-9389, 2013 | 61 | 2013 |
| CO2 Adsorption in Fe2 (dobdc): A Classical Force Field Parameterized from Quantum Mechanical Calculations J Borycz, LC Lin, ED Bloch, J Kim, AL Dzubak, R Maurice, D Semrouni, ... The Journal of Physical Chemistry C 118 (23), 12230-12240, 2014 | 60 | 2014 |
| Antisymmetric magnetic interactions in oxo-bridged copper (II) bimetallic systems R Maurice, AM Pradipto, N Guihéry, R Broer, C de Graaf Journal of Chemical Theory and Computation 6 (10), 3092-3101, 2010 | 59 | 2010 |
| Computational determination of the dominant triplet population mechanism in photoexcited benzophenone DC Sergentu, R Maurice, RWA Havenith, R Broer, D Roca-Sanjuán Physical Chemistry Chemical Physics 16 (46), 25393-25403, 2014 | 56 | 2014 |
| Targeted radionuclide therapy with astatine-211: Oxidative dehalogenation of astatobenzoate conjugates D Teze, DC Sergentu, V Kalichuk, J Barbet, D Deniaud, N Galland, ... Scientific Reports 7 (1), 2579, 2017 | 53 | 2017 |
| Theoretical determination of spin Hamiltonians with isotropic and anisotropic magnetic interactions in transition metal and lanthanide complexes R Maurice, C de Graaf, N Guihéry Physical Chemistry Chemical Physics 15 (43), 18784-18804, 2013 | 51 | 2013 |
| Advances on the Determination of the Astatine Pourbaix Diagram: Predomination of AtO(OH)2− over At− in Basic Conditions DC Sergentu, D Teze, A Sabatié‐Gogova, C Alliot, N Guo, F Bassal, ... Chemistry–A European Journal 22 (9), 2964-2971, 2016 | 46 | 2016 |
| Scrutinizing “Invisible” astatine: A challenge for modern density functionals DC Sergentu, G David, G Montavon, R Maurice, N Galland Journal of Computational Chemistry 37 (15), 1345-1354, 2016 | 45 | 2016 |
| Magnetic anisotropy in binuclear complexes in the weak-exchange limit: From the multispin to the giant-spin Hamiltonian R Maurice, C de Graaf, N Guihéry Physical Review B 81 (21), 214427, 2010 | 42 | 2010 |
