Detalhe da pesquisa
1.
Heterogeneous Trimetallic Nanoparticles as Catalysts.
Chem Rev
; 122(6): 6795-6849, 2022 03 23.
Artigo
em Inglês
| MEDLINE | ID: mdl-35263103
2.
Fundamental Structural and Electronic Understanding of Palladium Catalysts on Nitride and Oxide Supports.
Angew Chem Int Ed Engl
; 63(20): e202400174, 2024 May 13.
Artigo
em Inglês
| MEDLINE | ID: mdl-38466808
3.
Methanol synthesis from CO2 and H2 using supported Pd alloy catalysts.
Faraday Discuss
; 242(0): 193-211, 2023 Jan 31.
Artigo
em Inglês
| MEDLINE | ID: mdl-36189732
4.
Computational infrared and Raman spectra by hybrid QM/MM techniques: a study on molecular and catalytic material systems.
Philos Trans A Math Phys Eng Sci
; 381(2250): 20220234, 2023 Jul 10.
Artigo
em Inglês
| MEDLINE | ID: mdl-37211033
5.
Multiscale QM/MM modelling of catalytic systems with ChemShell.
Phys Chem Chem Phys
; 25(33): 21816-21835, 2023 Aug 23.
Artigo
em Inglês
| MEDLINE | ID: mdl-37097706
6.
Role of the Support in Gold-Containing Nanoparticles as Heterogeneous Catalysts.
Chem Rev
; 120(8): 3890-3938, 2020 Apr 22.
Artigo
em Inglês
| MEDLINE | ID: mdl-32223178
7.
A computational study of direct CO2 hydrogenation to methanol on Pd surfaces.
Phys Chem Chem Phys
; 24(16): 9360-9373, 2022 Apr 20.
Artigo
em Inglês
| MEDLINE | ID: mdl-35383806
8.
Dehydrogenation and dehydration of formic acid over orthorhombic molybdenum carbide.
Catal Today
; 384-386: 197-208, 2022 Feb 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-35992247
9.
A combined periodic DFT and QM/MM approach to understand the radical mechanism of the catalytic production of methanol from glycerol.
Faraday Discuss
; 229: 108-130, 2021 05 01.
Artigo
em Inglês
| MEDLINE | ID: mdl-33650598
10.
QM/MM study of the stability of dimethyl ether in zeolites H-ZSM-5 and H-Y.
Phys Chem Chem Phys
; 23(3): 2088-2096, 2021 Jan 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-33434246
11.
A computational study of the properties of low- and high-index Pd, Cu and Zn surfaces.
Phys Chem Chem Phys
; 23(27): 14649-14661, 2021 Jul 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-34212951
12.
QM/MM study of the reactivity of zeolite bound methoxy and carbene groups.
Phys Chem Chem Phys
; 23(32): 17634-17644, 2021 Aug 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-34369957
13.
A quantitative multiscale perspective on primary olefin formation from methanol.
Phys Chem Chem Phys
; 23(38): 21437-21469, 2021 Oct 06.
Artigo
em Inglês
| MEDLINE | ID: mdl-34569573
14.
Tuning the transition barrier of H2 dissociation in the hydrogenation of CO2 to formic acid on Ti-doped Sn2O4 clusters.
Phys Chem Chem Phys
; 23(1): 204-210, 2021 Jan 06.
Artigo
em Inglês
| MEDLINE | ID: mdl-33320127
15.
Polymorphism of l-Tryptophan.
Angew Chem Int Ed Engl
; 58(52): 18788-18792, 2019 12 19.
Artigo
em Inglês
| MEDLINE | ID: mdl-31621998
16.
Modelling the chemistry of Mn-doped MgO for bulk and (100) surfaces.
Phys Chem Chem Phys
; 18(41): 28648-28660, 2016 Oct 19.
Artigo
em Inglês
| MEDLINE | ID: mdl-27722292
17.
Band alignment of rutile and anatase TiO2.
Nat Mater
; 12(9): 798-801, 2013 Sep.
Artigo
em Inglês
| MEDLINE | ID: mdl-23832124
18.
Embedded-cluster calculations in a numeric atomic orbital density-functional theory framework.
J Chem Phys
; 141(2): 024105, 2014 Jul 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-25027997
19.
A selective blocking method to control the overgrowth of Pt on Au nanorods.
J Am Chem Soc
; 135(17): 6554-61, 2013 May 01.
Artigo
em Inglês
| MEDLINE | ID: mdl-23594230
20.
Faceting preferences for Au(N) and Pd(N) nanoclusters with high-symmetry motifs.
Phys Chem Chem Phys
; 15(21): 8392-400, 2013 Jun 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-23624747