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Journal of Chemical Theory and Computation(2)
Journal of Physical Chemistry C(2)
ACS Catalysis(1)
Computational and Theoretical Chemistry(1)
Journal of Physical Chemistry Letters(1)
Comparing Quasiparticle H<inf>2</inf>O Level Alignment on Anatase and Rutile TiO<inf>2</inf>
ArticleAbstract: Knowledge of the alignment of molecular frontier levels in the ground state can be used to pbkp_rediPalabras claves:G W calculations 0 0, hole trapping, photocatalysis, photooxidation, Titania, water splittingAutores:Duncan John Mowbray, Migani A., Petek H., Rubio A., Sun H., Zhao J.Fuentes:scopusCoverage dependence of the level alignment for methanol on TiO<inf>2</inf>(110)
ArticleAbstract: Electronic level alignment at the interface between an adsorbed molecular layer and a semiconductingPalabras claves:HOMO, Level alignment, photocatalysis, Two photon photoemission, Ultraviolet photoemission spectroscopy, Wet electron levelAutores:Duncan John Mowbray, Migani A.Fuentes:scopusGold and methane: A noble combination for delicate oxidation
ArticleAbstract: The ability to partially oxidize methane at low temperatures and pressures would have important enviPalabras claves:Au n, CH 4, DFT, Heterogeneous catalysis, Nanoparticles, O 2Autores:Cardamone D., Duncan John Mowbray, Migani A., Rubio A., Walther G.Fuentes:googlescopusErratum: Using G<inf>0</inf>W<inf>0</inf> Level Alignment to Identify Catechol's Structure on TiO<inf>2</inf>(110) (J. Phys. Chem. C (2015) 119:34 (19634-19641) DOI: 10.1021/acs.jpcc.5b05392)
OtherAbstract:Palabras claves:Autores:Duncan John Mowbray, Migani A.Fuentes:scopusLevel alignment of a prototypical photocatalytic system: Methanol on TiO<inf>2</inf>(110)
ArticleAbstract: Photocatalytic activity depends on the optimal alignment of electronic levels at the molecule-semicoPalabras claves:Autores:Duncan John Mowbray, Iacomino A., Migani A., Petek H., Rubio A., Zhao J.Fuentes:googlescopusUsing G<inf>0</inf>W<inf>0</inf> Level Alignment to Identify Catechol's Structure on TiO<inf>2</inf>(110)
ArticleAbstract: We perform state-of-the-art calculations for a prototypical dye sensitized solar cell: catechol on rPalabras claves:Autores:Duncan John Mowbray, Migani A.Fuentes:scopusQuasiparticle interfacial level alignment of highly hybridized frontier levels: H<inf>2</inf>O on TiO<inf>2</inf>(110)
ArticleAbstract: Knowledge of the frontier levels' alignment prior to photoirradiation is necessary to achieve a compPalabras claves:Autores:Duncan John Mowbray, Migani A., Petek H., Zhao J.Fuentes:googlescopusQuasiparticle level alignment for photocatalytic interfaces
ArticleAbstract: Electronic level alignment at the interface between an adsorbed molecular layer and a semiconductingPalabras claves:Autores:Duncan John Mowbray, Migani A., Petek H., Rubio A., Zhao J.Fuentes:googlescopus