Detalhe da pesquisa
1.
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
2.
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
3.
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
4.
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
5.
A computational investigation of the adsorption of small copper clusters on the CeO2(110) surface.
Phys Chem Chem Phys
; 23(35): 19329-19342, 2021 Sep 15.
Artigo
Inglês
| MEDLINE | ID: mdl-34524332
6.
Oxidation states and ionicity.
Nat Mater
; 17(11): 958-964, 2018 11.
Artigo
Inglês
| MEDLINE | ID: mdl-30275565
7.
What is the best or most relevant global minimum for nanoclusters? Predicting, comparing and recycling cluster structures with WASP@N.
Faraday Discuss
; 211(0): 593-611, 2018 10 26.
Artigo
Inglês
| MEDLINE | ID: mdl-30067264
8.
Thermodynamically accessible titanium clusters TiN, N = 2-32.
Phys Chem Chem Phys
; 20(20): 13962-13973, 2018 May 23.
Artigo
Inglês
| MEDLINE | ID: mdl-29744486
9.
Anharmonicity in the High-Temperature Cmcm Phase of SnSe: Soft Modes and Three-Phonon Interactions.
Phys Rev Lett
; 117(7): 075502, 2016 Aug 12.
Artigo
Inglês
| MEDLINE | ID: mdl-27563974
10.
Modelling the chemistry of Mn-doped MgO for bulk and (100) surfaces.
Phys Chem Chem Phys
; 18(41): 28648-28660, 2016 Oct 19.
Artigo
Inglês
| MEDLINE | ID: mdl-27722292
11.
Band alignment of rutile and anatase TiO2.
Nat Mater
; 12(9): 798-801, 2013 Sep.
Artigo
Inglês
| MEDLINE | ID: mdl-23832124
12.
Embedded-cluster calculations in a numeric atomic orbital density-functional theory framework.
J Chem Phys
; 141(2): 024105, 2014 Jul 14.
Artigo
Inglês
| MEDLINE | ID: mdl-25027997
13.
Toward a Consistent Prediction of Defect Chemistry in CeO2.
Chem Mater
; 35(1): 207-227, 2023 Jan 10.
Artigo
Inglês
| MEDLINE | ID: mdl-36644213
14.
Activation of carbon dioxide over zinc oxide by localised electrons.
Chemphyschem
; 13(15): 3453-6, 2012 Oct 22.
Artigo
Inglês
| MEDLINE | ID: mdl-22855432
15.
From ergodicity to extended phase diagrams.
Angew Chem Int Ed Engl
; 51(16): 3752-4, 2012 Apr 16.
Artigo
Inglês
| MEDLINE | ID: mdl-22383381
16.
The Interplay of Interstitial and Substitutional Copper in Zinc Oxide.
Front Chem
; 9: 780935, 2021.
Artigo
Inglês
| MEDLINE | ID: mdl-34970531
17.
Modelling nano-clusters and nucleation.
Phys Chem Chem Phys
; 12(4): 786-811, 2010 Jan 28.
Artigo
Inglês
| MEDLINE | ID: mdl-20066364
18.
On the problem of cluster structure diversity and the value of data mining.
Phys Chem Chem Phys
; 12(30): 8438-45, 2010 Aug 14.
Artigo
Inglês
| MEDLINE | ID: mdl-20614093
19.
Are octahedral clusters missing on the carbon energy landscape?
Nanoscale Adv
; 1(1): 89-93, 2019 Jan 15.
Artigo
Inglês
| MEDLINE | ID: mdl-36132445
20.
Open-Source, Python-Based Redevelopment of the ChemShell Multiscale QM/MM Environment.
J Chem Theory Comput
; 15(2): 1317-1328, 2019 Feb 12.
Artigo
Inglês
| MEDLINE | ID: mdl-30511845