Solvent dependence of the electronic structure of I- and I 3 -
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Helium nanodroplets are liquid, finite size, nanoscale helium clusters that have been employed since the 1990s as a matrix for high-resolution spectroscopy of molecules. Spectroscopic studies of ionic species inside helium droplets were not however realise ...
Investigating molecular excitations with femtosecond time resolution is of pivotal importance to understand the out-of-equilibrium processes taking place in molecular systems upon light absorption. The photochemistry of solvated species is heavily determin ...
The modeling of non-covalent interactions, solvation effects, and chemical reactions in complex molecular environment is a challenging task. Current state-of-the-art approaches often rely on static computations using implicit solvent models and harmonic ap ...
Time series of hydrochemical parameters support the investigation of dominant karst hydrological processes and conceptual model structures. Nevertheless, high costs for sample collection and analyses cause hydrochemical data to be rarely available at a suf ...
The high solution to solid ratio normally used for the measurement of chloride binding isotherms, leads to a leaching of ions and a decrease of pH. To make binding test more representative of on-site conditions, we investigated the influence of the increas ...
Continuum models to handle solvent and electrolyte effects in an effective way have a long tradition in quantum-chemistry simulations and are nowadays also being introduced in computational condensed-matter and materials simulations. A key ingredient of co ...
Hydrochemical data of karst springs provide valuable insights into the internal hydrodynamical functioning of karst systems and support model structure identification. However, the collection of high-frequency time series of major solute species is limited ...
Organocatalysts promote a range of C-N bond forming reactions of amines with CO2. Herein, we review these reactions and attempt to identify the unifying features of the catalysts that allows them to promote a multitude of seemingly unrelated reactions. Ana ...
Atomistic simulation methods, namely molecular dynamics and well-tempered metadynamics, are used in this thesis to investigate apatite formation from different aspects. First, ions which are more abundant in SBFs under physiological conditions were identif ...
The surface of a biomaterial can play a major role in its biological fate since the surface is the primary pathway for its interaction with the body. As the natural response of the body to a foreign material is to encapsulate it with a fibrous material, th ...