Detalhe da pesquisa
1.
Heterogeneous Trimetallic Nanoparticles as Catalysts.
Chem Rev
; 122(6): 6795-6849, 2022 03 23.
Artigo
Inglês
| MEDLINE | ID: mdl-35263103
2.
Influence of Solvent on Selective Catalytic Reduction of Nitrogen Oxides with Ammonia over Cu-CHA Zeolite.
J Am Chem Soc
; 145(1): 247-259, 2023 01 11.
Artigo
Inglês
| MEDLINE | ID: mdl-36548055
3.
Experimental and theoretical investigations on the anti-perovskite nitrides Co3CuN, Ni3CuN and Co3MoN for ammonia synthesis.
Faraday Discuss
; 243(0): 97-125, 2023 Jul 19.
Artigo
Inglês
| MEDLINE | ID: mdl-37070624
4.
Mechanism of ammonia synthesis on Fe3Mo3N.
Faraday Discuss
; 243(0): 77-96, 2023 Jul 19.
Artigo
Inglês
| MEDLINE | ID: mdl-37070492
5.
Methanol synthesis from CO2 and H2 using supported Pd alloy catalysts.
Faraday Discuss
; 242(0): 193-211, 2023 Jan 31.
Artigo
Inglês
| MEDLINE | ID: mdl-36189732
6.
Methanol diffusion and dynamics in zeolite H-ZSM-5 probed by quasi-elastic neutron scattering and classical molecular dynamics simulations.
Philos Trans A Math Phys Eng Sci
; 381(2259): 20220335, 2023 Oct 30.
Artigo
Inglês
| MEDLINE | ID: mdl-37691467
7.
Exploring the length scales, timescales and chemistry of challenging materials (Part 1).
Philos Trans A Math Phys Eng Sci
; 381(2258): 20220353, 2023 Oct 16.
Artigo
Inglês
| MEDLINE | ID: mdl-37634538
8.
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
Inglês
| MEDLINE | ID: mdl-37211033
9.
The effect of dissolved chlorides on the photocatalytic degradation properties of titania in wastewater treatment.
Phys Chem Chem Phys
; 25(5): 4161-4176, 2023 Feb 01.
Artigo
Inglês
| MEDLINE | ID: mdl-36655703
10.
Multiscale QM/MM modelling of catalytic systems with ChemShell.
Phys Chem Chem Phys
; 25(33): 21816-21835, 2023 Aug 23.
Artigo
Inglês
| MEDLINE | ID: mdl-37097706
11.
Cd/Pt Precursor Solution for Solar H2 Production and in situ Photochemical Synthesis of Pt Single-atom Decorated CdS Nanoparticles.
Angew Chem Int Ed Engl
; 62(20): e202301239, 2023 May 08.
Artigo
Inglês
| MEDLINE | ID: mdl-36788107
12.
Bulk and Surface Contributions to Ionisation Potentials of Metal Oxides.
Angew Chem Int Ed Engl
; 62(40): e202308411, 2023 Oct 02.
Artigo
Inglês
| MEDLINE | ID: mdl-37503936
13.
A computational study of direct CO2 hydrogenation to methanol on Pd surfaces.
Phys Chem Chem Phys
; 24(16): 9360-9373, 2022 Apr 20.
Artigo
Inglês
| MEDLINE | ID: mdl-35383806
14.
Concluding remarks: Reaction mechanisms in catalysis: perspectives and prospects.
Faraday Discuss
; 229: 502-513, 2021 05 01.
Artigo
Inglês
| MEDLINE | ID: mdl-33928335
15.
How bulk and surface properties of Ti4SiC3, V4SiC3, Nb4SiC3 and Zr4SiC3 tune reactivity: a computational study.
Faraday Discuss
; 230(0): 87-99, 2021 07 16.
Artigo
Inglês
| MEDLINE | ID: mdl-33960357
16.
Combination of theoretical and in situ experimental investigations of the role of lithium dopant in manganese nitride: a two-stage reagent for ammonia synthesis.
Faraday Discuss
; 229: 281-296, 2021 May 01.
Artigo
Inglês
| MEDLINE | ID: mdl-33729220
17.
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
Inglês
| MEDLINE | ID: mdl-33650598
18.
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
Inglês
| MEDLINE | ID: mdl-34212951
19.
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
Inglês
| MEDLINE | ID: mdl-34369957
20.
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
Inglês
| MEDLINE | ID: mdl-33434246