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

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

Assessment of TD-DFT and LF-DFT for study of d − d transitions in first row transition metal hexaaqua complexes

(2015) Filip Vlahović et al.   JOURNAL OF CHEMICAL PHYSICS

Xclaim: A graphical interface for the calculation of core-hole spectroscopies

(2015) Javier Fernández-Rodríguez et al.   JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA

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 for the prediction of future domestic lighting

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

Calculation of the 4f1→4f05d1 transitions in Ce3+-doped systems by Ligand Field Density Functional Theory

(2013) Harry Ramanantoanina et al.   CHEMICAL PHYSICS LETTERS

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

Ab Initio Calculations of X-ray Spectra: Atomic Multiplet and Molecular Orbital Effects in a Multiconfigurational SCF Approach to the L-Edge Spectra of Transition Metal Complexes

(2012) Ida Josefsson et al.   Journal of Physical Chemistry Letters

Systematic computation of crystal-field multiplets for x-ray core spectroscopies

(2012) A. Uldry et al.   PHYSICAL REVIEW B

Multiplet ligand-field theory using Wannier orbitals

(2012) M. W. Haverkort et al.   PHYSICAL REVIEW B

Electronic fine structure calculation of [Gd(DOTA)(H2O)]– using LF-DFT: The zero field splitting

(2011) Florian Senn et al.   COMPTES RENDUS CHIMIE

Computational analysis of tris(1,2-ethanediamine) cobalt(III) complex ion: calculation of the 59Co shielding tensor using LF-DFT

(2011) Florian Senn et al.   MONATSHEFTE FUR CHEMIE

Ab initiocharge transfer multiplet calculations on theL2,3XANES and ELNES of3dtransition metal oxides

(2011) Hidekazu Ikeno et al.   PHYSICAL REVIEW B

Assignment of near-edge x-ray absorption fine structure spectra of metalloporphyrins by means of time-dependent density-functional calculations

(2010) Norman Schmidt et al.   JOURNAL OF CHEMICAL PHYSICS

Calculation of 59Co shielding tensor using LF–DFT

(2010) F. Senn et al.   JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

The CTM4XAS program for EELS and XAS spectral shape analysis of transition metal L edges

(2010) Eli Stavitski et al.   MICRON

The giant magnetic anisotropy energy of Fe+ ions in SrCl2

(2009) Pablo Garcia-Fernandez et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

A complex first-principles study of the L2,3-edge XANES spectra and crystal field effects for divalent 3d ions in cubic ZnS

(2008) M.G. Brik   JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS