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Tetraphenylethylene is a prototypical example of a molecule displaying aggregation-induced emission. Despite many studies on the optical properties of TPE and its derivatives, the origin of the non-emissive behavior in the gas phase or in dilute solutions ...
The precise description of quantum nuclear fluctuations in atomistic modelling is possible by employing path integral techniques, which involve a considerable computational overhead due to the need of simulating multiple replicas of the system. Many approa ...
In contrast to the flexible rotation of magnetization direction in ferromagnets, the spontaneous polarization in ferroelectric materials is highly confined along the symmetry-allowed directions. Accordingly, chirality at ferroelectric domain walls was trea ...
We report the results of a muon-spin relaxation (mu SR) investigation of La2-xSrxCoO4, an antiferromagnetic insulating series which has been shown to support charge ordered and magnetic stripe phases and an hourglass magnetic excitation spectrum. We presen ...
In this paper, we demonstrate that it is possible to approach the gas-liquid critical point of the Lennard-Jones fluid by performing simulations in a slab geometry using a cut-off potential. In the slab simulation geometry, it is essential to apply an accu ...
The controversy regarding the precise nature of the high-temperature phase of 1T-TiSe2 lasts for decades. It has intensified in recent times when new evidence for the excitonic origin of the low-temperature charge-density wave state started to unveil. Here ...
Insulator materials are the recent research interest in Spintronics because of the absence of joule heating. There has been continued interest in insulator material Cu2OSeO3 because it possesses the novel Skyrmion phase [1], specific type of spin vortices ...
This paper presents a new approach to model the creep behavior of cement paste at early ages. The creep behavior is simulated by applying a time-varying generalized Maxwell model on the individual elements of a finite-element mesh of a simulated three-dime ...
Uptake of the alkalis K and Na by calcium silicate hydrate (C-S-H) and calcium alumina silicate hydrate (C-A-S-H) of molar Ca/Si ratios = 0.6 to 1.6 and molar Al/Si ratio = 0 or 0.05 has been studied at 20 degrees C. Alkalis are thought to be bound in the ...
Fluid phase transitions inside single, isolated carbon nanotubes are predicted to deviate substantially from classical thermodynamics. This behaviour enables the study of ice nanotubes and the exploration of their potential applications. Here we report mea ...