Lista de obras - Harry Ramanantoanina - Dominio Público Uruguay

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

scientific article published on 01 August 2018

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

artículo científico publicado en 2017

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.

artículo científico publicado en 2016

Density functional theory study of the multimode Jahn-Teller problem in the fullerene anion

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.

artículo científico publicado en 2015

Electronic Structure and Photoluminescence Properties of Eu(η9-C9H9)2

scientific article published on 17 December 2019

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

artículo científico publicado en 2017

Flux Synthesis, Structure, Properties, and Theoretical Magnetic Study of Uranium(IV)-Containing A2USi6O15 (A = K, Rb) with an Intriguing Green-to-Purple, Crystal-to-Crystal Structural Transition in the K Analogue.

artículo científico publicado en 2015

General treatment of the multimode Jahn-Teller effect: study of fullerene cations.

artículo científico publicado en 2013

Jahn-Teller instability in cationic boron and carbon buckyballs B80+ and C60+: a comparative study

scientific article published on 01 February 2013

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

artículo científico publicado en 2013

Ligand field density functional theory for the prediction of future domestic lighting

artículo científico publicado en 2014

Non-empirical calculation of X-ray magnetic circular dichroism in lanthanide compounds

scientific article published on 01 March 2019

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

artículo científico publicado en 2017

Photon cascade emission in Pr3+ doped fluorides with CaF2 structure: Application of a model for its prediction

article

Prospecting Lighting Applications with Ligand Field Tools and Density Functional Theory: A First-Principles Account of the 4f(7)-4f(6)5d(1) Luminescence of CsMgBr3:Eu(2+).

artículo científico publicado en 2015

Study of electronic structure in the L-edge spectroscopy of actinide materials: UO2 as an example

artículo científico publicado en 2019

Tailoring the optical properties of lanthanide phosphors: prediction and characterization of the luminescence of Pr(3+)-doped LiYF4.

artículo científico publicado en 2015

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

artículo científico publicado en 2014

The theoretical account of the ligand field bonding regime and magnetic anisotropy in the DySc2N@C80 Single Ion Magnet endohedral fullerene

artículo científico publicado en 2014

Lista de obras de Harry Ramanantoanina

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

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 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.

Density functional theory study of the multimode Jahn-Teller problem in the fullerene anion

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.

Electronic Structure and Photoluminescence Properties of Eu(η9-C9H9)2

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

Flux Synthesis, Structure, Properties, and Theoretical Magnetic Study of Uranium(IV)-Containing A2USi6O15 (A = K, Rb) with an Intriguing Green-to-Purple, Crystal-to-Crystal Structural Transition in the K Analogue.

General treatment of the multimode Jahn-Teller effect: study of fullerene cations.

Jahn-Teller instability in cationic boron and carbon buckyballs B80+ and C60+: a comparative study

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

Ligand field density functional theory for the prediction of future domestic lighting

Non-empirical calculation of X-ray magnetic circular dichroism in lanthanide compounds

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

Photon cascade emission in Pr3+ doped fluorides with CaF2 structure: Application of a model for its prediction

Prospecting Lighting Applications with Ligand Field Tools and Density Functional Theory: A First-Principles Account of the 4f(7)-4f(6)5d(1) Luminescence of CsMgBr3:Eu(2+).

Study of electronic structure in the L-edge spectroscopy of actinide materials: UO2 as an example

Tailoring the optical properties of lanthanide phosphors: prediction and characterization of the luminescence of Pr(3+)-doped LiYF4.

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

The theoretical account of the ligand field bonding regime and magnetic anisotropy in the DySc2N@C80 Single Ion Magnet endohedral fullerene