Detalhe da pesquisa
1.
Cage doping of Ti, Zr, and Hf-based 13-atom nanoclusters: two sides of the same coin.
Phys Chem Chem Phys
; 26(17): 13172-13181, 2024 May 01.
Artigo
Inglês
| MEDLINE | ID: mdl-38630106
2.
How cation nature controls the bandgap and bulk Rashba splitting of halide perovskites.
J Comput Chem
; 44(14): 1395-1403, 2023 May 30.
Artigo
Inglês
| MEDLINE | ID: mdl-36805580
3.
Molecular adsorption on coinage metal subnanoclusters: A DFT+D3 investigation.
J Comput Chem
; 44(10): 1040-1051, 2023 Apr 15.
Artigo
Inglês
| MEDLINE | ID: mdl-36576316
4.
Assessment of the van der Waals, Hubbard U parameter and spin-orbit coupling corrections on the 2D/3D structures from metal gold congeners clusters.
J Comput Chem
; 43(4): 230-243, 2022 Feb 05.
Artigo
Inglês
| MEDLINE | ID: mdl-34751955
5.
The effect of different energy portions on the 2D/3D stability swapping for 13-atom metal clusters.
Phys Chem Chem Phys
; 24(11): 6515-6524, 2022 Mar 16.
Artigo
Inglês
| MEDLINE | ID: mdl-35257130
6.
Energy Decomposition to Access the Stability Changes Induced by CO Adsorption on Transition-Metal 13-Atom Clusters.
J Chem Inf Model
; 61(5): 2294-2301, 2021 05 24.
Artigo
Inglês
| MEDLINE | ID: mdl-33939914
7.
Stability Changes in Iridium Nanoclusters via Monoxide Adsorption: A DFT Study within the van der Waals Corrections.
J Phys Chem A
; 125(22): 4805-4818, 2021 Jun 10.
Artigo
Inglês
| MEDLINE | ID: mdl-34048257
8.
Ab Initio Investigation of CO2 Adsorption on 13-Atom 4d Clusters.
J Chem Inf Model
; 60(2): 537-545, 2020 02 24.
Artigo
Inglês
| MEDLINE | ID: mdl-31917570
9.
What is the driving force behind molecular triangles and their guests? A quantum chemical perspective about host-guest interactions.
Phys Chem Chem Phys
; 22(34): 19213-19222, 2020 Sep 14.
Artigo
Inglês
| MEDLINE | ID: mdl-32812576
10.
Bare versus protected tetrairidium clusters by density functional theory.
Phys Chem Chem Phys
; 20(46): 29480-29492, 2018 Nov 28.
Artigo
Inglês
| MEDLINE | ID: mdl-30456409
11.
Evolution of the structural, energetic, and electronic properties of the 3d, 4d, and 5d transition-metal clusters (30 TMn systems for n = 2-15): a density functional theory investigation.
Phys Chem Chem Phys
; 19(23): 15484-15502, 2017 Jun 14.
Artigo
Inglês
| MEDLINE | ID: mdl-28580970
12.
Density functional investigation of the adsorption effects of PH3 and SH2 on the structure stability of the Au55 and Pt55 nanoclusters.
J Chem Phys
; 146(16): 164304, 2017 Apr 28.
Artigo
Inglês
| MEDLINE | ID: mdl-28456198
13.
A theoretical investigation of the structural and electronic properties of 55-atom nanoclusters: The examples of Y-Tc and Pt.
J Chem Phys
; 144(5): 054310, 2016 Feb 07.
Artigo
Inglês
| MEDLINE | ID: mdl-26851924
14.
Theoretical Investigation of the Adsorption Properties of CO, NO, and OH on Monometallic and Bimetallic 13-Atom Clusters: The Example of Cu13, Pt7Cu6, and Pt13.
J Phys Chem A
; 119(47): 11565-73, 2015 Nov 25.
Artigo
Inglês
| MEDLINE | ID: mdl-26524466
15.
The role of charge states in the atomic structure of Cu(n) and Pt(n) (n = 2-14 atoms) clusters: a DFT investigation.
J Phys Chem A
; 118(45): 10813-21, 2014 Nov 13.
Artigo
Inglês
| MEDLINE | ID: mdl-25329243
16.
Promising TMDC-like optical and excitonic properties of the TiBr2 2H monolayer.
Dalton Trans
; 53(2): 746-752, 2024 Jan 02.
Artigo
Inglês
| MEDLINE | ID: mdl-38086661
17.
Unveiling excitons in two-dimensional ß -pnictogens.
Sci Rep
; 14(1): 11710, 2024 May 22.
Artigo
Inglês
| MEDLINE | ID: mdl-38778075
18.
Revealing the impact of organic spacers and cavity cations on quasi-2D perovskites via computational simulations.
Sci Rep
; 13(1): 4446, 2023 Mar 17.
Artigo
Inglês
| MEDLINE | ID: mdl-36932128
19.
Unveiling oxygen vacancy impact on lizardite thermo and mechanical properties.
Sci Rep
; 13(1): 17157, 2023 Oct 11.
Artigo
Inglês
| MEDLINE | ID: mdl-37821570
20.
The role of electron localization in the atomic structure of transition-metal 13-atom clusters: the example of Co13, Rh13, and Hf13.
Phys Chem Chem Phys
; 13(38): 17242-8, 2011 Oct 14.
Artigo
Inglês
| MEDLINE | ID: mdl-21879054