Detalhe da pesquisa
1.
A computational study of the negative LiIn modified anode and its interaction with ß-Li3PS4 solid-electrolyte for battery applications.
Phys Chem Chem Phys
; 26(21): 15648-15656, 2024 May 29.
Artigo
em Inglês
| MEDLINE | ID: mdl-38764425
2.
Stability and Formation of the Li3PS4/Li, Li3PS4/Li2S, and Li2S/Li Interfaces: A Theoretical Study.
Langmuir
; 39(51): 18797-18806, 2023 Dec 26.
Artigo
em Inglês
| MEDLINE | ID: mdl-38079509
3.
From symmetry breaking in the bulk to phase transitions at the surface: a quantum-mechanical exploration of Li6PS5Cl argyrodite superionic conductor.
Phys Chem Chem Phys
; 24(37): 22978-22986, 2022 Sep 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-36125328
4.
The NV-N+ charged pair in diamond: a quantum-mechanical investigation.
Phys Chem Chem Phys
; 23(34): 18724-18733, 2021 Sep 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-34612410
5.
Nitrogen substitutional defects in silicon. A quantum mechanical investigation of the structural, electronic and vibrational properties.
Phys Chem Chem Phys
; 21(37): 20939-20950, 2019 Oct 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-31524895
6.
On the structure of superbasic (MgO)n sites solvated in a faujasite zeolite.
Phys Chem Chem Phys
; 20(27): 18503-18514, 2018 Jul 11.
Artigo
em Inglês
| MEDLINE | ID: mdl-29951670
7.
Probing the coordinative unsaturation and local environment of Ti³âº sites in an activated high-yield Ziegler-Natta catalyst.
Angew Chem Int Ed Engl
; 54(16): 4857-60, 2015 Apr 13.
Artigo
em Inglês
| MEDLINE | ID: mdl-25706346
8.
Computational Understanding of Delithiation, Overlithiation, and Transport Properties in Disordered Cubic Rock-Salt Type Li2TiS3.
Nanomaterials (Basel)
; 13(23)2023 Nov 24.
Artigo
em Inglês
| MEDLINE | ID: mdl-38063709
9.
Understanding Ionic Diffusion Mechanisms in Li2S Coatings for Solid-State Batteries: Development of a Tailored Reactive Force Field for Multiscale Simulations.
J Phys Chem C Nanomater Interfaces
; 127(47): 22880-22888, 2023 Nov 30.
Artigo
em Inglês
| MEDLINE | ID: mdl-38053625
10.
Effect of Internal Donors on Raman and IR Spectroscopic Fingerprints of MgCl2/TiCl4 Nanoclusters Determined by Machine Learning and DFT.
Materials (Basel)
; 15(3)2022 Jan 25.
Artigo
em Inglês
| MEDLINE | ID: mdl-35160857
11.
Disordered Rock-Salt Type Li2TiS3 as Novel Cathode for LIBs: A Computational Point of View.
Nanomaterials (Basel)
; 12(11)2022 May 27.
Artigo
em Inglês
| MEDLINE | ID: mdl-35683690
12.
Computational Characterization of ß-Li3PS4 Solid Electrolyte: From Bulk and Surfaces to Nanocrystals.
Nanomaterials (Basel)
; 12(16)2022 Aug 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-36014660
13.
Binding of Nucleic Acid Components to the Serpentinite-Hosted Hydrothermal Mineral Brucite.
Astrobiology
; 18(8): 989-1007, 2018 08.
Artigo
em Inglês
| MEDLINE | ID: mdl-30048146
14.
Periodic and high-temperature disordered conformations of polytetrafluoroethylene chains: an ab initio modeling.
J Am Chem Soc
; 128(4): 1099-108, 2006 Feb 01.
Artigo
em Inglês
| MEDLINE | ID: mdl-16433525