Ab Initio Molecular Dynamics for Molecules with Variable Numbers of Electrons
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The interface between two immiscible electrolyte solutions (ITIES), or liquid|liquid interface, provides a defect-free junction for fundamental studies of adsorption phenomena, heterogeneous charge transfer reactions, and phase-formation processes. Recent ...
Ab initio electronic structure methods have reached a satisfactory accuracy for the calculation of static properties, but remain too expensive for quantum dynamical calculations. Recently, an efficient semiclassical method was proposed to evaluate the accu ...
Molecular dynamics (MD) simulations have increasingly contributed to the understanding of biomolecular processes, allowing for predictions of thermodynamic and structural properties. Unfortunately, the holy grail of protein structure prediction was soon fo ...
Biased Born-Oppenheimer molecular dynamics simulations are performed to compute redox potential and free energy curves for the redox half reaction Ag(+)-->Ag(2+)+e(-) in aqueous solution. The potential energy surfaces of reactant and product state are line ...
Redox potentials measure the free energy required to transfer a mol. species (ion) between two states of different total charge. In soln. a major contribution to the redox potential is the hydration free energy difference of the ion in the two oxidn. state ...
The chemical and electrochemical promotion of highly dispersed nanofilm Rh catalysts (dispersion: about 10 %, film thickness: 40 nm) has been investigated for the first time. To this end Rh metal was sputter-deposited, either on a purely ionic conductor (8 ...
Recent progress in integrating ferroelectrics directly on silicon opens the exciting possibility of implementing ferroelectric-semiconductor devices. One of the major problems for such integration is the instability of the ferroelectric state in very thin ...
The adsorption of ions at the interface between two immiscible electrolyte solutions (ITIES) is primarily controlled by the potential distribution across the interface, which in turn is influenced by the adsorption process. In the present paper, we simulat ...
The interface between two immiscible electrolyte solutions provides a well-defined framework for fundamental studies of heterogeneous charge transfer processes. Recent developments in experimental methodology have allowed addressing the kinetics of electro ...
The resistance mechanism of vetiver (Chrysopogon zizanioides) to atrazine was investigated to evaluate its potential for phytoremediation of environment contaminated with the herbicide. Plants known to metabolise atrazinerely on hydroxylation mediated by b ...