| Ligand field density functional theory calculation of the 4f 2→ 4f 1 5d 1 transitions in the quantum cutter Cs 2 KYF 6: Pr 3+ H Ramanantoanina, W Urland, F Cimpoesu, C Daul Physical Chemistry Chemical Physics 15 (33), 13902-13910, 2013 | 57 | 2013 |
| 2p x-ray absorption spectroscopy of 3d transition metal systems FMF de Groot, H Elnaggar, F Frati, R Wang, MU Delgado-Jaime, ... Journal of Electron Spectroscopy and Related Phenomena 249, 147061, 2021 | 54 | 2021 |
| Prospecting Lighting Applications with Ligand Field Tools and Density Functional Theory: A First-Principles Account of the 4f7–4f65d1 Luminescence of CsMgBr3: Eu2+ H Ramanantoanina, F Cimpoesu, C Göttel, M Sahnoun, B Herden, ... Inorganic chemistry 54 (17), 8319-8326, 2015 | 46 | 2015 |
| The theoretical account of the ligand field bonding regime and magnetic anisotropy in the DySc 2 N@ C 80 single ion magnet endohedral fullerene F Cimpoesu, N Dragoe, H Ramanantoanina, W Urland, C Daul Physical Chemistry Chemical Physics 16 (23), 11337-11348, 2014 | 44 | 2014 |
| Calculation of the 4f1→ 4f05d1 transitions in Ce3+-doped systems by Ligand Field Density Functional Theory H Ramanantoanina, W Urland, A García-Fuente, F Cimpoesu, C Daul Chemical Physics Letters 588, 260-266, 2013 | 40 | 2013 |
| Deciphering the phillips catalyst by orbital analysis and supervised machine learning from Cr Pre-edge XANES of molecular libraries D Trummer, K Searles, A Algasov, SA Guda, AV Soldatov, ... Journal of the American Chemical Society 143 (19), 7326-7341, 2021 | 32 | 2021 |
| The angular overlap model extended for two-open-shell f and d electrons H Ramanantoanina, W Urland, F Cimpoesu, C Daul Physical Chemistry Chemical Physics 16 (24), 12282-12290, 2014 | 31 | 2014 |
| Ligand field density functional theory for the prediction of future domestic lighting H Ramanantoanina, W Urland, A García-Fuente, F Cimpoesu, C Daul Physical Chemistry Chemical Physics 16 (28), 14625-14634, 2014 | 31 | 2014 |
| Flux Synthesis, Structure, Properties, and Theoretical Magnetic Study of Uranium(IV)-Containing A2USi6O15 (A = K, Rb) with an Intriguing Green-to-Purple … G Morrison, H Ramanantoanina, W Urland, MD Smith, HC zur Loye Inorganic chemistry 54 (11), 5504-5511, 2015 | 30 | 2015 |
| Core electron excitations in U 4+: modelling of the nd 10 5f 2→ nd 9 5f 3 transitions with n= 3, 4 and 5 by ligand field tools and density functional theory H Ramanantoanina, G Kuri, C Daul, J Bertsch Physical Chemistry Chemical Physics 18 (28), 19020-19031, 2016 | 25 | 2016 |
| Development and applications of the LFDFT: the non-empirical account of ligand field and the simulation of the f–d transitions by density functional theory H Ramanantoanina, M Sahnoun, A Barbiero, M Ferbinteanu, F Cimpoesu Physical Chemistry Chemical Physics 17 (28), 18547-18557, 2015 | 25 | 2015 |
| General treatment of the multimode Jahn–Teller effect: study of fullerene cations H Ramanantoanina, M Zlatar, P García-Fernández, C Daul, ... Physical Chemistry Chemical Physics 15 (4), 1252-1259, 2013 | 23 | 2013 |
| Tailoring the optical properties of lanthanide phosphors: prediction and characterization of the luminescence of Pr 3+-doped LiYF 4 H Ramanantoanina, W Urland, B Herden, F Cimpoesu, C Daul Physical Chemistry Chemical Physics 17 (14), 9116-9125, 2015 | 22 | 2015 |
| On exchange coupling and bonding in the Gd2@C80 and Gd2@C79N endohedral dimetallo-fullerenes F Cimpoesu, B Frecus, CI Oprea, H Ramanantoanina, W Urland, C Daul Molecular Physics 113 (13-14), 1712-1727, 2015 | 19 | 2015 |
| Jahn–Teller instability in cationic boron and carbon buckyballs B 80+ and C 60+: a comparative study JT Muya, H Ramanantoanina, C Daul, MT Nguyen, G Gopakumar, ... Physical Chemistry Chemical Physics 15 (8), 2829-2835, 2013 | 19 | 2013 |
| Understanding the stabilization and tunability of divalent europium 2.2. 2B cryptates TN Poe, MJ Beltrán-Leiva, C Celis-Barros, WL Nelson, JM Sperling, ... Inorganic Chemistry 60 (11), 7815-7826, 2021 | 18 | 2021 |
| A non-empirical calculation of 2p core-electron excitation in compounds with 3d transition metal ions using ligand-field and density functional theory (LFDFT) H Ramanantoanina, C Daul Physical Chemistry Chemical Physics 19 (31), 20919-20929, 2017 | 18 | 2017 |
| A ligand field theory-based methodology for the characterization of the Eu2+ [Xe] 4f65d1 excited states in solid state compounds A García-Fuente, F Cimpoesu, H Ramanantoanina, B Herden, C Daul, ... Chemical Physics Letters 622, 120-123, 2015 | 18 | 2015 |
| Density functional theory study of the multimode Jahn‐Teller problem in the fullerene anion H Ramanantoanina, M Gruden‐Pavlovic, M Zlatar, C Daul International Journal of Quantum Chemistry 113 (6), 802-807, 2013 | 18 | 2013 |
| A DFT-based theoretical model for the calculation of spectral profiles of lanthanide M4,5-edge x-ray absorption H Ramanantoanina The Journal of Chemical Physics 149 (5), 054104, 2018 | 17 | 2018 |
