Accurate DFT descriptions for weak interactions of molecules containing sulfur
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Computational chemistry aims to simulate reactions and molecular properties at the atomic scale, advancing the design of novel compounds and materials with economic, environmental, and societal implications. However, the field relies on approximate quantum ...
Strength in numbers, combining many weak interactions into an overall strong connection, is the fundamental principle of multivaleny. This concept has been exploiting for the engineering of super-selective cell-targeting materials, which generally display ...
EPFL2022
In Peierls-distorted materials, photoexcitation leads to a strongly coupled transient response between structural and electronic degrees of freedom, always measured independently of each other. Here we use transient reflectivity in the extreme ultraviolet ...
AMER PHYSICAL SOC2021
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The addition of aluminum-based adjuvants in vaccines enhances the immune response to antigens. The strength of antigen adsorption on adjuvant gels is known to modulate vaccine efficacy. However, a detailed understanding of the mechanisms of interaction bet ...
WILEY-V C H VERLAG GMBH2020
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High energy collisions at the High-Luminosity Large Hadron Collider (LHC) produce a large number of particles along the beam collision axis, outside of the acceptance of existing LHC experiments. The proposed Forward Physics Facility (FPF), to be located s ...
Homogeneous Mn2+ and Gd3+ intercalation of scroll-type trititanate nanotubes using a post-synthesis ion exchange method is reported. Compared to Mn2+, Gd3+ ion-exchange shows larger saturation intercalation levels. Upon co-doping, weak interactions between ...
Non-covalent bonding patterns are commonly harvested as a design principle in the field of catalysis, supramolecular chemistry, and functional materials to name a few. Yet, their computational description generally neglects finite temperature and environme ...
We introduce the unification of dynamical mean field theory (DMFT) and linear-scaling density functional theory (DFT), as recently implemented in ONETEP, a linear-scaling DFT package, and TOSCAM, a DMFT toolbox. This code can account for strongly correlate ...
Mechanoluminescence (ML) is the emission of light consecutive to a mechanical force or stress imposed to a crystalline material. Many inorganic and organic compounds present this phenomenon that is known for over 400 years. Lanthanide and uranyl salts were ...
Elsevier Science Bv2018
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The self-assembly of protein complexes is at the core of many fundamental biological processes1, ranging from the polymerization of cytoskeletal elements, such as microtubules2, to viral capsid formation and organelle assembly3. To reach a comprehensive un ...