2023 Roadmap on molecular modelling of electrochemical energy materials
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.
The current restrictions on the registration of combustion engines in different countries and the harmful impacts of fossil fuels on the environment and human health have motivated decision-makers to use batteries and/or fuel cells as alternatives for comb ...
Base excision repair enzymes (BERs) detect and repair oxidative DNA damage with efficacy despite the small size of the defects and their often only minor structural impact. A charge transfer (CT) model for rapid scanning of DNA stretches has been evoked to ...
The design and discovery of potential novel materials is critical for the advancement of climate change mitigation technologies. In this respect, metal-organic frameworks (MOFs) have received considerable attention over the last two decades. The combinatio ...
Machine learning has provided a means to accelerate early-stage drug discovery by combining molecule generation and filtering steps in a single architecture that leverages the experience and design preferences of medicinal chemists. However, designing mach ...
The present work proposes an extension to the approach of [Xi, C; et al. J. Chem. Theory Comput. 2022, 18, 6878] to calculate ion solvation free energies from first-principles (FP) molecular dynamics (MD) simulations of a hybrid solvation model. The approa ...
Data-driven approaches have been applied to reduce the cost of accurate computational studies on materials, by using only a small number of expensive reference electronic structure calculations for a representative subset of the materials space, and using ...
A reversible photo-electrochemical device operating under concentrated irradiation could offer a stand-alone solution for producing solar fuel (in photo-driven electrolysis mode) and power (in fuel cell mode). This strategy would present the advantage of h ...
Quantum support vector machines employ quantum circuits to define the kernel function. It has been shown that this approach offers a provable exponential speedup compared to any known classical algorithm for certain data sets. The training of such models c ...
We study the statistical mechanics and the equilibrium dynamics of a system of classical Heisenberg spins with frustrated interactions on a d -dimensional simple hypercubic lattice, in the limit of infinite dimensionality d -> infinity . In the analysis we ...
Quantum optics studies how photons interact with other forms of matter, the understanding of which was crucial for the development of quantum mechanics as a whole. Starting from the photoelectric effect, the quantum property of light has led to the develop ...