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Accurate simulations of molecular quantum dynamics are crucial for understanding numerous natural processes and experimental results. Yet, such high-accuracy simulations are challenging even for relatively simple systems where the Born-Oppenheimer approxim ...
The linear scaling relationship of the binding energies of different intermediates limits the catalyst performance in CO 2 electroreduction. Here we demonstrate a cation concentration gradient strategy to promote the activity and tune the selectivity of CO ...
Many physical and chemical reactions are driven by nonadiabatic processes, which imply the breakdown of the celebrated Born-Oppenheimer approximation. To understand these processes, experimentalists employ spectroscopic techniques. However, the obtained re ...
Vibrational fingerprints of molecules and lowdimension materials can be traced with subnanometer resolution by performing Tip-enhanced Raman spectroscopy (TERS) in a localization of light in the plasmonic nanocavity of the STM enables high spatial resoluti ...
Accurate and efficient simulation of liquids, such as water and salt solutions, using high-level wave function theories is still a formidable task for computational chemists owing to the high computational costs. In this study, we develop a deep machine le ...
Protein–protein interactions (PPIs) govern numerous cellular functions in terms of signaling, transport, defense and many others. Designing novel PPIs poses a fundamental challenge to our understanding of molecular interactions. The capability to robustly ...
The surface of the Earth is snow-covered at least seasonally over large areas. This snow surface is highly dynamic, particularly under the influence of strong winds. The motion of snow particles driven by the wind not only changes the snow cover but has im ...
Friction and wear occur at every interface between solid materials.In the design of mechanical devices, it is desirable to be able to quantify and control the amount of friction and wear, as well as predict their evolution with time. ``Tribology'' is the s ...
We present a quaterthiophene and sexithiophene that can reversibly change their effective pi-conjugation length through photoexcitation. The reported compounds make use of light-responsive molecular actuators consisting of an azobenzene attached to a bithi ...
Over the last few years, thanks to rapid development of molecular engineering and perovskite composition, it has allowed extremely promising solar energy conversion to achieve a certified power conversion efficiency (PCE) of over 25% for perovskite solar c ...