Detalhe da pesquisa
1.
Seven-Coordinated High-Pressure Phase of CrSb2 and Experimental Equation of State of MSb2 (M = Cr, Fe, Ru, Os).
Inorg Chem
; 62(31): 12203-12212, 2023 Aug 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-37487202
2.
High-Pressure, High-Temperature Studies of Phase Transitions in SrOsO3âDiscovery of a Post-Perovskite.
Inorg Chem
; 61(48): 19088-19096, 2022 Dec 05.
Artigo
em Inglês
| MEDLINE | ID: mdl-36383925
3.
First-Principles Study on Electron-Induced Excitations of Atomic Layer Deposition Precursors: Inelastic Electron Wave Packet Scattering with Cobalt Tricarbonyl Nitrosyl Co(CO)3NO Using Time-Dependent Density Functional Theory.
J Phys Chem A
; 125(21): 4524-4533, 2021 Jun 03.
Artigo
em Inglês
| MEDLINE | ID: mdl-34019398
4.
ß-Diketonate ancillary ligands in heteroleptic iridium complexes: a balance between synthetic advantages and photophysical troubles.
Photochem Photobiol Sci
; 17(9): 1169-1178, 2018 Sep 12.
Artigo
em Inglês
| MEDLINE | ID: mdl-30047955
5.
Upper limit to the ultimate achievable emission wavelength in near-IR emitting cyclometalated iridium complexes.
Photochem Photobiol Sci
; 16(8): 1220-1229, 2017 Aug 09.
Artigo
em Inglês
| MEDLINE | ID: mdl-28677718
6.
Source function and plane waves: Toward complete bader analysis.
J Comput Chem
; 37(23): 2133-9, 2016 09 05.
Artigo
em Inglês
| MEDLINE | ID: mdl-27364862
7.
Avoiding fractional electrons in subsystem DFT based ab-initio molecular dynamics yields accurate models for liquid water and solvated OH radical.
J Chem Phys
; 144(23): 234105, 2016 Jun 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-27334152
8.
Near-IR Emitting Iridium(III) Complexes with Heteroaromatic ß-Diketonate Ancillary Ligands for Efficient Solution-Processed OLEDs: Structure-Property Correlations.
Angew Chem Int Ed Engl
; 55(8): 2714-8, 2016 Feb 18.
Artigo
em Inglês
| MEDLINE | ID: mdl-26804423
9.
Subsystem real-time time dependent density functional theory.
J Chem Phys
; 142(15): 154116, 2015 Apr 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-25903875
10.
Periodic subsystem density-functional theory.
J Chem Phys
; 141(17): 174101, 2014 Nov 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-25381496
11.
First principles NMR study of fluorapatite under pressure.
Solid State Nucl Magn Reson
; 45-46: 59-65, 2012.
Artigo
em Inglês
| MEDLINE | ID: mdl-22770669
12.
GIPAW Pseudopotentials of d Elements for Solid-State NMR.
Materials (Basel)
; 15(9)2022 May 06.
Artigo
em Inglês
| MEDLINE | ID: mdl-35591680
13.
Structure and Surface Relaxation of CeO2 Nanoparticles Unveiled by Combining Real and Reciprocal Space Total Scattering Analysis.
Nanomaterials (Basel)
; 12(19)2022 Sep 27.
Artigo
em Inglês
| MEDLINE | ID: mdl-36234513
14.
Ab Initio Many-Body Perturbation Theory Calculations of the Electronic and Optical Properties of Cyclometalated Ir(III) Complexes.
J Chem Theory Comput
; 16(2): 1188-1199, 2020 Feb 11.
Artigo
em Inglês
| MEDLINE | ID: mdl-31860292
15.
Local Structure and Magnetism of Fe2O3 Maghemite Nanocrystals: The Role of Crystal Dimension.
Nanomaterials (Basel)
; 10(5)2020 Apr 30.
Artigo
em Inglês
| MEDLINE | ID: mdl-32365930
16.
A polynomial Ansatz for norm-conserving pseudopotentials.
J Phys Condens Matter
; 30(27): 275501, 2018 Jul 11.
Artigo
em Inglês
| MEDLINE | ID: mdl-29809166
17.
Rare Earth Doped Ceria: The Complex Connection Between Structure and Properties.
Front Chem
; 6: 526, 2018.
Artigo
em Inglês
| MEDLINE | ID: mdl-30430105
18.
Magnetic Moments and Electron Transport through Chromium-Based Antiferromagnetic Nanojunctions.
Materials (Basel)
; 11(10)2018 Oct 18.
Artigo
em Inglês
| MEDLINE | ID: mdl-30340431
19.
π-π-Induced aggregation and single-crystal fluorescence anisotropy of 5,6,10b-tri-aza-acephenanthrylene.
IUCrJ
; 5(Pt 3): 335-347, 2018 May 01.
Artigo
em Inglês
| MEDLINE | ID: mdl-29755749
20.
QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials.
J Phys Condens Matter
; 21(39): 395502, 2009 Sep 30.
Artigo
em Inglês
| MEDLINE | ID: mdl-21832390