Detalhe da pesquisa
1.
Detection of Perfluorooctanoic and Perfluorodecanoic Acids on a Graphene-Based Electrochemical Sensor Aided by Computational Simulations.
Langmuir
; 2024 Feb 08.
Artigo
em Inglês
| MEDLINE | ID: mdl-38331755
2.
Incorporating solvent effects in DFT: insights from cation exchange in faujasites.
Phys Chem Chem Phys
; 26(20): 14561-14572, 2024 May 22.
Artigo
em Inglês
| MEDLINE | ID: mdl-38722083
3.
Reference-Quality Free Energy Barriers in Catalysis from Machine Learning Thermodynamic Perturbation Theory.
Angew Chem Int Ed Engl
; 63(6): e202312392, 2024 Feb 05.
Artigo
em Inglês
| MEDLINE | ID: mdl-38055209
4.
Ab Initio Screening of Divalent Cations for CH4, CO2, H2, and N2 Separations in Chabazite Zeolite.
Langmuir
; 39(45): 15962-15973, 2023 Nov 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-37929920
5.
Potential of nanostructured carbon materials for iodine detection in realistic environments revealed by first-principles calculations.
Phys Chem Chem Phys
; 25(39): 26461-26474, 2023 Oct 11.
Artigo
em Inglês
| MEDLINE | ID: mdl-37752811
6.
The boson peak in silicate glasses: insight from molecular dynamics.
Phys Chem Chem Phys
; 25(45): 31270-31280, 2023 Nov 22.
Artigo
em Inglês
| MEDLINE | ID: mdl-37955301
7.
Wastewater reuse in agriculture: Prospects and challenges.
Environ Res
; 236(Pt 1): 116711, 2023 11 01.
Artigo
em Inglês
| MEDLINE | ID: mdl-37487927
8.
Valorization of biowastes for clean energy production, environmental depollution and soil fertility.
J Environ Manage
; 332: 117410, 2023 Apr 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-36731419
9.
Ab initio molecular dynamics investigation of the co-adsorption of iodine species with CO and H2O in silver-exchanged chabazite.
Phys Chem Chem Phys
; 24(40): 24992-24998, 2022 Oct 19.
Artigo
em Inglês
| MEDLINE | ID: mdl-36214375
10.
Effect of the sulfur termination on the properties of Hf2CO2 MXene.
Phys Chem Chem Phys
; 24(12): 7243-7252, 2022 Mar 23.
Artigo
em Inglês
| MEDLINE | ID: mdl-35274659
11.
Adsorption of NO, NO2 and H2O in divalent cation faujasite type zeolites: a density functional theory screening approach.
Phys Chem Chem Phys
; 24(25): 15565-15578, 2022 Jun 29.
Artigo
em Inglês
| MEDLINE | ID: mdl-35722820
12.
Hybrid localized graph kernel for machine learning energy-related properties of molecules and solids.
J Comput Chem
; 42(20): 1390-1401, 2021 Jul 30.
Artigo
em Inglês
| MEDLINE | ID: mdl-34009668
13.
Adsorption of water in Na-LTA zeolites: an ab initio molecular dynamics investigation.
Phys Chem Chem Phys
; 23(34): 19032-19042, 2021 Sep 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-34612441
14.
Low-dimensional HfS2 as SO2 adsorbent and gas sensor: effect of water and sulfur vacancies.
Phys Chem Chem Phys
; 23(41): 23655-23666, 2021 Oct 27.
Artigo
em Inglês
| MEDLINE | ID: mdl-34664566
15.
Make it clean, make it safe: A review on virus elimination via adsorption.
Chem Eng J
; 412: 128682, 2021 May 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-33776550
16.
Adsorption of Toluene and Water over Cationic-Exchanged Y Zeolites: A DFT Exploration.
Molecules
; 26(18)2021 Sep 09.
Artigo
em Inglês
| MEDLINE | ID: mdl-34576957
17.
DNA Nucleobase under Ionizing Radiation: Unexpected Proton Transfer by Thymine Cation in Water Nanodroplets.
Chemistry
; 26(49): 11340-11344, 2020 Sep 01.
Artigo
em Inglês
| MEDLINE | ID: mdl-32511805
18.
Disclosing the behavior under hydrostatic pressure of rhombohedral MgIn2Se4 by means of first-principles calculations.
Phys Chem Chem Phys
; 22(38): 21909-21918, 2020 Oct 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-32969437
19.
Incorporation of trivalent cations in NaX zeolite nanocrystals for the adsorption of O2 in the presence of CO2.
Phys Chem Chem Phys
; 22(18): 9934-9942, 2020 May 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-32322847
20.
Grafting of iron on amorphous silica surfaces from ab initio calculations.
J Chem Phys
; 152(21): 214706, 2020 Jun 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-32505169