On the Proton Transfer Mechanism in Ammonia-Bridged 7-Hydroxyquinoline: a First-Principles TDDFT Molecular Dynamics Study
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.
Computer simulations are often used as support material for science education, as they can engage students through inquiry-based learning, promote their active interaction in the experimentation phase, and help them visualize abstract concepts. For instanc ...
Vibrational spectroscopy is a fundamental tool to investigate local atomic arrangements and the effect of the environment, provided that the spectral features can be correctly assigned. This can be challenging in experiments and simulations when double pea ...
Three-dimensional finite element simulations of nano-porous silver structures are performed to understand the correlation between the porous morphology and the mechanical behavior. The nano structures have been obtained from ptychographic X-ray computed to ...
Simulation is an informative tool to plan the design and renovation of engineering systems, but its use requires accurate inputs from the users. Inputs such as the unknown future operating conditions might be expected in a system’s lifetime, e.g., the futu ...
Collisions of excited neon atoms with ammonia molecules can lead to two reaction processes, dissociative ionisation and Penning ionisation. Both processes result in the ionisation of the ammonia molecule and redistribution of the electronic energy into the ...
In the last years, it has been demonstrated a link between the overload of metal ions inside nervous system cells and the onset of severe neurodegenerative diseases. This prompted the investigation of the structural and functional properties of transporter ...
Understanding the link between the brain's anatomy and its function through computer
simulations of neural tissue models is a widely used approach in computational neuroscience.
This technique enables rapid prototyping and testing of hypotheses, allowing r ...
Purpose To study the effects of magnetization transfer (MT, in which a semi-solid spin pool interacts with the free pool), in the context of magnetic resonance fingerprinting (MRF). Methods Simulations and phantom experiments were performed to study the im ...
to follow up patients who inject themselves insulin with injection pen is a quite complex task. Due to the repetition of injections, and the numerous influent parameter the patient can easily made an injection mistake and it is difficult for health-takers ...
We report on a combined computational and experimental examination of coherent precipitation in a Mg-Nd alloy, a prototypical Mg-rare earth alloy. Three-dimensional phase field simulations are conducted to predict the composition and morphology of precipit ...
