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We demonstrate the importance of addressing the F vertex and thus going beyond the GW approximation for achieving the energy levels of liquid water in manybody perturbation theory. In particular, we consider an effective vertex function in both the polariz ...
Polymer-derived ceramics (PDCs) are a very attractive class of materials due to their excellent properties such as resistance to high temperatures and harsh environments, adjustability of mechanical and functional behavior, and compatibility with a broad r ...
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 ...
Molecular quantum dynamics simulations are essential for understanding many fundamental phenomena in physics and chemistry. They often require solving the time-dependent Schrödinger equation for molecular nuclei, which is challenging even for medium-sized ...
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 ...
Advancing quantum technologies depends on the precise control of individual quantum systems, the so-called qubits, and the exploitation of their quantum properties. Nowadays, expanding the number of qubits to be entangled is at the core of the developments ...
Quantum computers have the potential to surpass conventional computing, but they are hindered by noise which induces errors that ultimately lead to the loss of quantum information. This necessitates the development of quantum error correction strategies fo ...
Mechanical oscillators can exhibit modes with ultra-low energy dissipation and compact form factors due to the slow velocity of acoustic waves, and are already used in applications ranging from timing to wireless filters. Over the past decade, novel ways i ...
Dense and polished samples are sometimes used to test the in vitro biological response of biomaterials. However, their production can be challenging, for example for α-tricalcium phosphate (α-TCP), a commonly-used bone graft substitute. In this particular ...
We have performed electrochemical treatment of the van der Waals antiferromagnetic materials FePS3 and NiPS3 with the ionic liquid EMIM-BF4, achieving significant molecular intercalation. Mass analysis of the intercalated compounds, EMIMx-FePS3 and EMIMx-N ...