Dissociation threshold of H218O: Validating ab initio calculations by state-selective triple-resonance spectroscopy
Graph Chatbot
Chat with Graph Search
Ask any question about EPFL courses, lectures, exercises, research, news, etc. or try the example questions below.
DISCLAIMER: The Graph Chatbot is not programmed to provide explicit or categorical answers to your questions. Rather, it transforms your questions into API requests that are distributed across the various IT services officially administered by EPFL. Its purpose is solely to collect and recommend relevant references to content that you can explore to help you answer your questions.
Disinfection processes such as chlorination, chloramination, and ozonation are a crucial measure to provide safe drinking water because they effectively inactivate pathogenic microorganisms. However, these processes can also lead to the formation of harmfu ...
Several finite element models of the morphology of WC-10 wt.% Co were employed to reproduce the build-up of thermal residual stresses as well as the phase specific strain during loading-unloading in compression. The different models differ only in their ge ...
Radicals play an important role in many areas of chemistry, such as atmospheric, aquatic, polymer, and biological, to name a few. Radicals are often highly reactive species which are short-lived and therefore harder to study by experimental techniques. In ...
Extracting reliable thermochemical parameters from molecular dynamics simulations of chemical reactions, although based on ab initio methods, is generally hampered by difficulties in reproducing the results and controlling the statistical errors. This is a ...
Given the large energy required for its electronic excitation, the most important properties of the water molecule are governed by its ground potential energy surface (PES). Novel experiments are now able to probe this surface over a very extended energy r ...
Herein we present a theoretical investigation of the hyperfine coupling constants (HFCCs) on the inner-sphere water molecules of Gd(H2O)(8) and different Gd-III-based magnetic resonance imaging contrast agents such as Gd(DOTA)(H2O), [Gd(DTPA)(H2 ...
First principles simulations were used to predict aqueous one-electron oxidation potentials (E-ox) and associated half-cell reorganization energies (lambda(aq)) for aniline, phenol, methoxybenzene, imidazole, and dimethylsulfide. We employed quantum mechan ...
Linear and nonlinear spectroscopy techniques are widely used to study numerous important chemical and physical processes. However, the interpretation of these experimental spectra often becomes very complicated because a particular spectrum constitutes a m ...
[Fe]-hydrogenase, one of three types of hydrogenases, activates molecular hydrogen. Here, using DFT computations, we examine the electronic elements governing the binding of small ligands to a recently synthesized [Fe]-hydrogenase biomimic. Computed reacti ...
Triple-resonance vibrational spectroscopy is used to determine the lowest dissociation energy, D0, for the water isotopologue HD16O as 41 239.7 ± 0.2 cm−1 and to improve D0 for H216O to 41 145.92 ± 0.12 cm−1. Ab initio calculations including systematic bas ...
