Results overview: Found 5 records in 0.01 seconds.
Articles, 5 records found
Articles 5 records found  
1.
13 p, 7.1 MB Quasiparticle interfacial level alignment of highly hybridized frontier levels : H2O on TiO2(110) / Migani, Annapaola (Institut Català de Nanociència i Nanotecnologia) ; Mowbray, Duncan J. (Universidad del País Vasco. Departamento de Física de Materiales) ; Zhao, Jin (University of Science and Technology of China) ; Petek, Hrvoje (University of Pittsburgh. Department of Physics and Astronomy)
Knowledge of the frontier levels' alignment prior to photoirradiation is necessary to achieve a complete quantitative description of HO photocatalysis on TiO(110). Although HO on rutile TiO(110) has been thoroughly studied both experimentally and theoretically, a quantitative value for the energy of the highest HO occupied levels is still lacking. [...]
2015 - 10.1021/ct500779s
Journal of chemical theory and computation, Vol. 11, Issue 1 (January 2015) , p. 239-251  
2.
11 p, 1.4 MB Quasiparticle level alignment for photocatalytic interfaces / Migani, Annapaola (Institut Català de Nanociència i Nanotecnologia) ; Mowbray, Duncan J. (Universidad del País Vasco. Departamento de Física de Materiales) ; Zhao, Jin (University of Science and Technology of China) ; Petek, Hrvoje (University of Pittsburgh. Department of Physics and Astronomy) ; Rubio, Ángel (Universidad del País Vasco. Departamento de Física de Materiales)
Electronic level alignment at the interface between an adsorbed molecular layer and a semiconducting substrate determines the activity and efficiency of many photocatalytic materials. Standard density functional theory (DFT)-based methods have proven unable to provide a quantitative description of this level alignment. [...]
2014 - 10.1021/ct500087v
Journal of chemical theory and computation, Vol. 10, Issue 5 (May 2014) , p. 2103-2113  
3.
9 p, 3.6 MB Coverage dependence of the level alignment for methanol on TiO2(110) / Migani, Annapaola (Institut Català de Nanociència i Nanotecnologia) ; Mowbray, Duncan J. (Centro Joxe Mari Korta)
Electronic level alignment at the interface between an adsorbed molecular layer and a semiconducting substrate determines the activity and efficiency of many photocatalytic materials. We perform calculations to determine the coverage dependence of the level alignment for a prototypical photocatalytic interface: 12 and 1 monolayer (ML) intact and dissociated CHOH on rutile TiO(110). [...]
2014 - 10.1016/j.comptc.2014.03.007
Computational and theoretical chemistry, Vol. 1040-1041 (July 2014) , p. 259-265  
4.
12 p, 3.5 MB What Controls Photocatalytic Water Oxidation on Rutile TiO2(110) under Ultra-High-Vacuum Conditions? / Migani, Annapaola (Institut Català de Nanociència i Nanotecnologia) ; Blancafort, Lluís (Institut de Química Computacional i Catàlisi)
The photocatalytic O-H dissociation of water absorbed on a rutile TiO(110) surface in ultrahigh vacuum (UHV) is studied with spin-polarized density functional theory and a hybrid exchange-correlation functional (HSE06), treating the excited-state species as excitons with triplet multiplicity. [...]
2017 - 10.1021/jacs.7b05121
Journal of the American Chemical Society, Vol. 139, Issue 34 (August 2017) , p. 11845-11856  
5.
9 p, 3.2 MB Early events in the photochemistry of 5-diazo Meldrum's acid : Formation of a product manifold in C-N bound and pre-dissociated intersection seam regions / Li, Huijing (Beijing Institute of Technology. School of Chemistry and Chemical Engineering) ; Migani, Annapaola (Institut Català de Nanociència i Nanotecnologia) ; Blancafort, Lluís (Institut de Química Computacional i Catàlisi) ; Li, Quansong (Beijing Institute of Technology. School of Chemistry and Chemical Engineering) ; Li, Zesheng (Beijing Institute of Technology. School of Chemistry and Chemical Engineering)
5-Diazo Meldrum's acid (DMA) undergoes a photo-induced Wolff rearrangement (WR). Recent gas-phase experiments have identified three photochemical products formed in a sub-ps scale after irradiation, a carbene formed after nitrogen loss, a ketene formed after WR and a second carbene formed after nitrogen and CO elimination (A. [...]
2016 - 10.1039/c6cp06290c
Physical chemistry chemical physics, Vol. 18, Issue 44 (November 2016) , p. 30785-30793  

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