Density-functional molecular-dynamics study of the redox reactions of two anionic, aqueous transition-metal complexes
Graph Chatbot
Chat with Graph Search
Ask any question about EPFL courses, lectures, exercises, research, news, etc. or try the example questions below.
DISCLAIMER: The Graph Chatbot is not programmed to provide explicit or categorical answers to your questions. Rather, it transforms your questions into API requests that are distributed across the various IT services officially administered by EPFL. Its purpose is solely to collect and recommend relevant references to content that you can explore to help you answer your questions.
One of the main goals of organometallic chemistry in the last decades was the activation of small molecule in mild reaction conditions. Even though multiple examples of catalytic cycles able to produce fine chemicals from cheap and abundant sources using t ...
Secondary electron emission is an important process that plays a significant role in several plasma-related applications. As measuring the secondary electron yield experimentally is very challenging, quantitative modelling of this process to obtain reliabl ...
Existing machine learning potentials for predicting phonon properties of crystals are typically limited on a material-to-material basis, primarily due to the exponential scaling of model complexity with the number of atomic species. We address this bottlen ...
We investigate phase stability in all binary alloys comprised of elements from groups 4 (Ti, Zr, Hf), 5 (V, Nb, Ta) and 6 (Cr, Mo, W) of the periodic table. First-principles calculations of the energy landscapes along crystallographic pathways that connect ...
At the prime 2, Behrens, Hill, Hopkins and Mahowald showed that M-2 (1, 4) admits a 32-periodic v(2)-self-map. More recently, in joint work with Mahowald, we showed that A(1) also admits a 32-periodic v(2)-self-map. This leads to the question of whether th ...
This paper deals with the control-oriented modeling of a multilayered dielectric elastomer actuator based tube. The actuator is clamped at both sides and performs a radial displacement. The hyperelastic deformation and the viscoelastic performance, togethe ...
Chaotic dynamics in systems ranging from low-dimensional nonlinear differential equations to high-dimensional spatiotemporal systems including fluid turbulence is supported by nonchaotic, exactly recurring time-periodic solutions of the governing equations ...
Water splitting offers the opportunity for storing solar energy and, thus, producing carbon-neutral and renewable solar fuels. The process, known as artificial photosynthesis, is limited by the electrocatalytic conversion of water into molecular oxygen. El ...
The activation of small molecule is a topic of high current interest. A variety of homogeneous end heterogeneous catalysts have been studied to be able to promote chemical transformation of industrial relevance under mild condition and therefore decrease t ...
A method based on molecular dynamics simulations which employ two distinct levels of theory is proposed and tested for the prediction of Gibbs free energies of solvation for non-ionic solutes in water. The method consists of two additive contributions: (i) ...
