Water–biomolecule clusters studied by photoemission spectroscopy and multilevel atomistic simulations: hydration or solvation?

Abstract

The properties of mixed water-uracil nanoaggregates have been probed by core electron-photoemission measurements to investigate supramolecular assembly in the gas phase driven by weak interactions. The interpretation of the measurements...

Gas‐Phase Electronic Structure of Phthalocyanine Ions: A Study of Symmetry and Solvation Effects

“…Such effects have been reported for other gas‐phase water‐biomolecule clusters, for example for uracil‐water clusters. [ 23 ]…”

“…Such effects have been reported for other gas-phase water-biomolecule clusters, for example for uracil-water clusters. [23] In Figure 1a, helium atoms serve as messengers for photoabsorption, whereas in Figure 1b-d, the loss of water molecules is used to extract the absorption spectra. For example, the mass spectrum associated with the wavelength scan in Figure 1d is shown in Figure 2a.…”

Non-ergodic fragmentation upon collision-induced activation of cysteine–water cluster cations

“…The thiol thiolate change has a significant role in the biochemistry of cysteine, but we can see that in the present case of small water clusters it has practically no influence on the binding of water to the central cation. However, demonstrated by several recent theoretical and experimental studies of microhydrated nucleobases, [86][87][88] the microhydrated environment does not necessarily resemble that of a bulk water.…”

Viewpoints on the 11th International Meeting on Atomic and Molecular Physics and Chemistry

“…In the invited talk of Daniel Arismendi-Arrieta, novel approaches to iterative training in machine learning technologies were overviewed as well as benchmark calculations together with an example of an application in modeling electrolytes in emerging battery technologies. In his invited talk, Jacopo Chiarinelli discussed differences in X-ray photoelectron spectra (XPS) between homogeneous (uracil) n and heterogeneous (uracil) n (water) m clusters obtained using synchrotron radiation at the Elettra and Soleil facilities. , …”