Publication
First-Principles Modeling of Optically Active Organic Molecules in Solar Cell Devices and Biological Environments
Related publications (228)
Time-dependent density functional theory molecular dynamics simulations of liquid water radiolysis
The early stages of the Coulomb explosion of a doubly ionized water molecule immersed in liquid water are investigated with time-dependent density functional theory molecular dynamics (TD-DFT MD) simulations. Our aim is to verify that the double ionization ...
2008In-source photocatalytic reduction of disulfide bonds during laser desorption ionization
Hubert Girault, Liang Qiao, Hongyan Bi
A photosensitive plate based on sintered TiO2 nanoparticles has been developed to carry out in-source photo-induced reductions for cleavage of disulfide bridges using glucose as a hole scavenger during laser desorption ionization. ...
2008Solar photoelectrolysis of water with translucent nano-structured hematite photoanodes
In the context of the diminishing fossil energy resources and global warming, much research is focused on sustainable energy sources. The research that is presented in this thesis falls in this category as it contributes to the development of a device that ...
EPFL2007Implications of molecular orbital symmetries and energies for the electron delocalization of inorganic clusters
Isostructural clusters exhibit contrasting magnetic properties when the no. of electrons differs. Surprisingly, the same is true even for isoelectronic cages (e.g. Oh B6H62- is diatropic, whereas Oh Si62- is paratropic) or for those with different substitu ...
2007Dynamics of Photoinduced Interfacial Electron Transfer and Charge Transport in Dye-Sensitized Mesoscopic Semiconductors
Jacques-Edouard Moser, Christophe Bauer, Joël Teuscher, Bernard Wenger, Verner Thorsmolle
Molecular systems designed for the conversion of solar energy offer ideal models in the study of the kinetics of light-induced electron transfer at surfaces. Due to their high porosity, nanocrystalline oxide semiconductor films allow investigations of inte ...
Schweizerische Chemische Gesellschaft2007Competition between excitons and exciplexes: Experiments on multilayered organic light emitting diodes
Detlef Berner, Mauro Castellani
The electronic processes responsible for charge transport and electroluminescence in multilayered organic light emitting diodes (OLEDs) are very sensitive to the properties of the organic heterojunction. In particular, the height of the energy barrier affe ...
American Institute of Physics2007Bulk synthesis of transparent and homogeneous polymeric hybrid materials with ZnO quantum dots and PMMA
In situ sol-gel polymerization is demonstrated for fabricating transparent poly(methyl methacrylate) (PMMA)-ZnO quantum dot (QD)- hybrid materials in bulk dimension. The transparent PMMA-ZnO QD hybrid materials exhibit enhanced UV-shielding effects in the ...
2007