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Following our previous work (Chem. Sci. 2021, 12, 4889-4907), we study the structural dynamics of the SARS-CoV-2 Main Protease dimerization interface (apo dimer) by means of microsecond adaptive sampling molecular dynamics simulations (50 mu s) using the A ...
AMER CHEMICAL SOC2021
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The molecular dipole moment (mu) is a central quantity in chemistry. It is essential in predicting infrared and sum-frequency generation spectra as well as induction and long-range electrostatic interactions. Furthermore, it can be extracted directly-via t ...
AMER INST PHYSICS2020
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Skyrmions and antiskyrmions are topologically protected spin structures with opposite vorticities. Particularly in coexisting phases, these two types of magnetic quasi-particles may show fascinating physics and potential for spintronic devices. While skyrm ...
2021
We propose a scheme for universal quantum computing based on Kramers rare-earth ions. Their nuclear spins in the presence of a Zeeman-split electronic crystal field ground state act as "passive" qubits that store quantum information. The "active" qubits ar ...
AMER PHYSICAL SOC2021
Electric dipole moments are sensitive probes of new phases in the Higgs Yukawa couplings. We calculate the complete two-loop QCD anomalous dimension matrix for the mixing of CP-odd scalar and tensor operators and apply our results for a phenomenological st ...
SPRINGER2021
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The molecular dipole moment (mu) is a central quantity in chemistry. It is essential in predicting infrared and sum-frequency generation spectra as well as induction and long-range electrostatic interactions. Furthermore, it can be extracted directly-via t ...
An extensive understanding of WO3 and WSe2 bulk crystalline structures and explicit solvent effects on (001)-WO3 and (100)-WSe2 facets are essential for design of efficient (photo) electrocatalysts. The atomistic level understanding of both WO(3 )and WSe2 ...
3D free boundary equilibrium computations have recently been used to model external kinks and edge harmonic oscillations (EHOs), comparing with linear MHD stability codes, and nonlinear analytic theory [Kleiner et al., Phys. Plasma Controlled Fusion 61, 08 ...
Machine learning (ML) algorithms have undergone an explosive development impacting every aspect of computational chemistry. To obtain reliable predictions, one needs to maintain a proper balance between the black-box nature of ML frameworks and the physics ...
Invariance under time translation (or stationarity) is probably one of the most important assumptions made when investigating electromagnetic phenomena. Breaking this assumption is expected to open up novel possibilities and result in exceeding conventiona ...
