Electrokinetic, electrochemical, and electrostatic surface potentials of the pristine water liquid-vapor interface
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Organic light emitting devices (OLED) are among the most promising future technologies for the manufacture of flat and inexpensive displays. Although OLEDs provide already much higher brightness as compared to liquid crystals devices (LCD), they have a maj ...
The electroreduction of hydrogen on Pt(III) in acidic media is the primary fuel cell reaction. The explicit mechanism for this process involves a first order phase transition, which is due to the rotation of the water dipole as the electric field is change ...
We propose a definition for the dipole of an individual molecule in a molecular solid or fluid. This problem is currently dealt with by partitioning-according to some prescription-the continuous electron density of the condensed phase. Instead, here we foc ...
Fundamental expressions for analyzing potential modulated fluorescence (PMF) responses were derived within the framework of a phenomenological model for adsorption and transfer of ionic species across polarized liquid|liquid interfaces. For small periodic ...
Monolayer adsorption of benzoic acid derivatives on activated oxide surfaces from solution and from the vapor phase are investigated with the view of modifying the work function of a conductive substrate. Para-substituted benzoic acids with a wide range of ...
The photoelectrochemical properties of TiO2 anatase nanoparticles were studied at the water|1,2-dichloroethane (DCE) interface under potentiostatic control. The interfacial concentration of the electrostatically stabilized particles can be effectively tune ...
Excitons and trions in a CdTe modulation-doped quantum well are investigated by picosecond three-pulse four-wave mixing experiments as a function of temperature in the low-density regime. We show that trions are mobile for high enough temperatures. The dif ...
The ab initio mol. dynamics method is extended to treat exchange of electrons between mols. and a reservoir at fixed chem. potential. The method is based on a rigorously grand-canonical d. functional approach using sep. potential energy surfaces for each o ...
We propose a new mechanism for the electroreduction of hydrogen in acidic media. The specific model and theoretical calculations are designed for the Pt(111) surface, because this is the only face that exhibits a clear first order phase transition. The bas ...
A scheme is proposed for calcg. electrostatic potential (ESP) derived charges from mixed quantum mechanics/ mol. mechanics (QM/MM) mol. dynamics simulations. These charges are fitted to the electrostatic field due to the quantum charge d. evaluated on the ...