Detalhe da pesquisa
1.
U(V) stabilization via aliovalent incorporation of Ln(III) into oxo-salt framework.
Chemistry
; : e202401033, 2024 May 22.
Artigo
em Inglês
| MEDLINE | ID: mdl-38775406
2.
Deciphering the Phillips Catalyst by Orbital Analysis and Supervised Machine Learning from Cr Pre-edge XANES of Molecular Libraries.
J Am Chem Soc
; 143(19): 7326-7341, 2021 May 19.
Artigo
em Inglês
| MEDLINE | ID: mdl-33974429
3.
Influence of Outer-Sphere Anions on the Photoluminescence from Samarium(II) Crown Complexes.
Inorg Chem
; 60(20): 15196-15207, 2021 Oct 18.
Artigo
em Inglês
| MEDLINE | ID: mdl-34590830
4.
Understanding the Stabilization and Tunability of Divalent Europium 2.2.2B Cryptates.
Inorg Chem
; 60(11): 7815-7826, 2021 Jun 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-33990139
5.
Electronic Structure and Photoluminescence Properties of Eu(η9-C9H9)2.
J Phys Chem A
; 124(1): 152-164, 2020 Jan 09.
Artigo
em Inglês
| MEDLINE | ID: mdl-31769978
6.
Study of electronic structure in the L-edge spectroscopy of actinide materials: UO2 as an example.
Phys Chem Chem Phys
; 21(15): 7789-7801, 2019 Apr 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-30932120
7.
A DFT-based theoretical model for the calculation of spectral profiles of lanthanide M4,5-edge x-ray absorption.
J Chem Phys
; 149(5): 054104, 2018 Aug 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-30089372
8.
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.
Phys Chem Chem Phys
; 19(48): 32481-32491, 2017 Dec 13.
Artigo
em Inglês
| MEDLINE | ID: mdl-29188263
9.
A non-empirical calculation of 2p core-electron excitation in compounds with 3d transition metal ions using ligand-field and density functional theory (LFDFT).
Phys Chem Chem Phys
; 19(31): 20919-20929, 2017 Aug 09.
Artigo
em Inglês
| MEDLINE | ID: mdl-28745769
10.
Core electron excitations in U(4+): modelling of the nd(10)5f(2)ând(9)5f(3) transitions with n = 3, 4 and 5 by ligand field tools and density functional theory.
Phys Chem Chem Phys
; 18(28): 19020-31, 2016 Jul 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-27356168
11.
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.
Inorg Chem
; 54(11): 5504-11, 2015 Jun 01.
Artigo
em Inglês
| MEDLINE | ID: mdl-25978501
12.
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+).
Inorg Chem
; 54(17): 8319-26, 2015 Sep 08.
Artigo
em Inglês
| MEDLINE | ID: mdl-26270436
13.
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.
Phys Chem Chem Phys
; 17(28): 18547-57, 2015 Jul 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-26112997
14.
Tailoring the optical properties of lanthanide phosphors: prediction and characterization of the luminescence of Pr(3+)-doped LiYF4.
Phys Chem Chem Phys
; 17(14): 9116-25, 2015 Apr 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-25759864
15.
The angular overlap model extended for two-open-shell f and d electrons.
Phys Chem Chem Phys
; 16(24): 12282-90, 2014 Jun 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-24819302
16.
Ligand field density functional theory for the prediction of future domestic lighting.
Phys Chem Chem Phys
; 16(28): 14625-34, 2014 Jul 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-24855637
17.
The theoretical account of the ligand field bonding regime and magnetic anisotropy in the DySc2N@C80 Single Ion Magnet endohedral fullerene.
Phys Chem Chem Phys
; 16(23): 11337-48, 2014 Jun 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-24789320
18.
Ligand field density functional theory calculation of the 4f2â 4f15d1 transitions in the quantum cutter Cs2KYF6:Pr3+.
Phys Chem Chem Phys
; 15(33): 13902-10, 2013 Sep 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-23846586
19.
General treatment of the multimode Jahn-Teller effect: study of fullerene cations.
Phys Chem Chem Phys
; 15(4): 1252-9, 2013 Jan 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-23229375
20.
Jahn-Teller instability in cationic boron and carbon buckyballs B80+ and C60+: a comparative study.
Phys Chem Chem Phys
; 15(8): 2829-35, 2013 Feb 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-23338939