Detalhe da pesquisa
1.
Theoretical Characterization of Germanene Doped with Main Group Elements.
Chemphyschem
; : e202400139, 2024 Mar 24.
Artigo
em Inglês
| MEDLINE | ID: mdl-38523079
2.
Covalent functionalization of germanene employing computational simulations.
Phys Chem Chem Phys
; 26(17): 13140-13151, 2024 May 01.
Artigo
em Inglês
| MEDLINE | ID: mdl-38629240
3.
TopIso3D Viewer: Enhancing Topological Analysis through 3D Isosurfaces.
J Chem Inf Model
; 63(7): 1999-2013, 2023 04 10.
Artigo
em Inglês
| MEDLINE | ID: mdl-36952668
4.
Unveiling the Structural Behavior under Pressure of Filled M0.5Co4Sb12 (M = K, Sr, La, Ce, and Yb) Thermoelectric Skutterudites.
Inorg Chem
; 60(10): 7413-7421, 2021 May 17.
Artigo
em Inglês
| MEDLINE | ID: mdl-33900757
5.
Probing the Site-Selective Doping in SrSnO3:Eu Oxides and Its Impact on the Crystal and Electronic Structures Using Synchrotron Radiation and DFT Simulations.
Inorg Chem
; 59(11): 7666-7680, 2020 Jun 01.
Artigo
em Inglês
| MEDLINE | ID: mdl-32338503
6.
α-Ag2-2xZnxWO4 (0 ≤ x ≤ 0.25) Solid Solutions: Structure, Morphology, and Optical Properties.
Inorg Chem
; 56(13): 7360-7372, 2017 Jul 03.
Artigo
em Inglês
| MEDLINE | ID: mdl-28605196
7.
Preparation of TiO2/SnO2 thin films by sol-gel method and periodic B3LYP simulations.
J Phys Chem A
; 118(31): 5857-65, 2014 Aug 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-24824227
8.
Novel octa-graphene-like structures based on GaP and GaAs.
J Mol Model
; 29(7): 202, 2023 Jun 06.
Artigo
em Inglês
| MEDLINE | ID: mdl-37278949
9.
DFT study with inclusion of the Grimme potential on anatase TiO2: structure, electronic, and vibrational analyses.
J Phys Chem A
; 116(47): 11731-5, 2012 Nov 29.
Artigo
em Inglês
| MEDLINE | ID: mdl-23131072
10.
Modeling of BN-Doped Carbon Nanotube as High-Performance Thermoelectric Materials.
Nanomaterials (Basel)
; 12(23)2022 Dec 06.
Artigo
em Inglês
| MEDLINE | ID: mdl-36500966
11.
Unconventional Disorder by Femtosecond Laser Irradiation in Fe2O3.
ACS Omega
; 6(42): 28049-28062, 2021 Oct 26.
Artigo
em Inglês
| MEDLINE | ID: mdl-34723005
12.
Quantitative evaluation of the surface stability and morphological changes of Cu2O particles.
Heliyon
; 5(10): e02500, 2019 Oct.
Artigo
em Inglês
| MEDLINE | ID: mdl-31667374
13.
Theoretical study on the reaction mechanism of VO2+ with propyne in gas phase.
J Phys Chem A
; 112(8): 1808-16, 2008 Feb 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-18251530
14.
Different origins of green-light photoluminescence emission in structurally ordered and disordered powders of calcium molybdate.
J Phys Chem A
; 112(38): 8920-8, 2008 Sep 25.
Artigo
em Inglês
| MEDLINE | ID: mdl-18593132
15.
Piezoelectric Response of Porous Nanotubes Derived from Hexagonal Boron Nitride under Strain Influence.
ACS Omega
; 3(10): 13413-13421, 2018 Oct 31.
Artigo
em Inglês
| MEDLINE | ID: mdl-31458053
16.
Computational study of Th(4+) and Np(4+) hydration and hydrolysis of Th(4+) from first principles.
J Mol Model
; 23(3): 69, 2017 03.
Artigo
em Inglês
| MEDLINE | ID: mdl-28197840
17.
Europium doped zinc sulfide: a correlation between experimental and theoretical calculations.
J Mol Model
; 20(8): 2375, 2014 Aug.
Artigo
em Inglês
| MEDLINE | ID: mdl-25081607
18.
Fully relativistic prolapse-free Gaussian basis sets: the actinides and 81Tl-88Ra.
J Chem Phys
; 129(10): 106101, 2008 Sep 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-19044942
19.
Photocatalytic activity of semiconductor sulfide heterostructures.
Dalton Trans
; 42(31): 11111-6, 2013 Aug 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-23801188
20.
Erratum to: Computational study of Th4+ and Np4+ hydration and hydrolysis of Th4+ from first principles.
J Mol Model
; 23(4): 100, 2017 04.
Artigo
em Inglês
| MEDLINE | ID: mdl-28251347