A DFT-based theoretical model for the calculation of spectral profiles of lanthanide M4,5-edge x-ray absorption

Electronic fine structure calculation of metal complexes with three-open-shell s, d, and p configurations

(2017) Harry Ramanantoanina et al.   JOURNAL OF MOLECULAR MODELING

A non-empirical calculation of 2p core-electron excitation in compounds with 3d transition metal ions using ligand-field and density functional theory (LFDFT)

(2017) Harry Ramanantoanina et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

On the calculation of multiplet energies of three-open-shell 4f135fn6d1 electron configuration by LFDFT: modeling the optical spectra of 4f core-electron excitation in actinide compounds

(2017) Harry Ramanantoanina   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Periodic Trends in Lanthanide Compounds through the Eyes of Multireference ab Initio Theory

(2016) Daniel Aravena et al.   INORGANIC CHEMISTRY

Core electron excitations in U4+: modelling of the nd105f2 → nd95f3 transitions with n = 3, 4 and 5 by ligand field tools and density functional theory

(2016) Harry Ramanantoanina et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Prospecting Lighting Applications with Ligand Field Tools and Density Functional Theory: A First-Principles Account of the 4f7–4f65d1 Luminescence of CsMgBr3:Eu2+

(2015) Harry Ramanantoanina et al.   INORGANIC CHEMISTRY

On exchange coupling and bonding in the Gd2@C80 and Gd2@C79N endohedral dimetallo-fullerenes

(2015) Fanica Cimpoesu et al.   MOLECULAR PHYSICS

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

(2015) Harry Ramanantoanina et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Tailoring the optical properties of lanthanide phosphors: prediction and characterization of the luminescence of Pr3+-doped LiYF4

(2015) Harry Ramanantoanina et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The angular overlap model extended for two-open-shell f and d electrons

(2014) Harry Ramanantoanina et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Ligand field density functional theory calculation of the 4f2 → 4f15d1 transitions in the quantum cutter Cs2KYF6:Pr3+

(2013) Harry Ramanantoanina et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Progress in Time-Dependent Density-Functional Theory

(2012) M.E. Casida et al.   Annual Review of Physical Chemistry

Emission and Excitation Spectra of Ce3+and Pr3+Ions in Hexafluoroelpasolite Lattices

(2011) Chang-Kui Duan et al.   JOURNAL OF PHYSICAL CHEMISTRY A