A polarizable, flexible and transferable potential for water, POLIR, is presented. In addition to providing a good description of the usual structural and kinetic properties, POLIR correctly describes the vibrational frequencies, absolute infrared intensities, and HOH angle in clusters, liquid water, and ice, offering the possibility of a comprehensive classical theory of vibrational spectroscopy. The high degree of transferability suggests applications to solvation and to water that is confined, interfacial, and under the extreme conditions encountered in the geological and planetary sciences.
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http://dx.doi.org/10.1063/1.2948966 | DOI Listing |
ACS Phys Chem Au
November 2024
Scuola Normale Superiore, Piazza dei Cavalieri 7, 56126 Pisa, Italy.
A novel fully atomistic multiscale classical approach to model the optical response of solvated real-size plasmonic nanoparticles (NPs) is presented. The model is based on the coupling of the Frequency Dependent Fluctuating Charges and Fluctuating Dipoles (ωFQFμ), specifically designed to describe plasmonic substrates, and the polarizable Fluctuating Charges (FQ) classical force field to model the solvating environment. The resulting ωFQFμ/FQ approach accounts for the interactions between the radiation and the NP, as well as with the surrounding solvent molecules, by incorporating mutual interactions between the plasmonic substrate and solvent.
View Article and Find Full Text PDFChem Asian J
January 2025
Dipartimento di Chimica e Chimica Industriale, Università di Pisa, Via Giuseppe Moruzzi 13, 56124, Pisa, Italy.
In the context of chiral π-conjugated materials, the use of enantiopure alkylthio appendages represents a valid alternative to conventional alkoxy groups: sulphur atom is bigger and more electron-rich than oxygen, thus allowing for higher polarizability, greater flexibility, larger bulkiness and lower structural anisotropy. In light of these considerations, here we report two new chiral alkylthio-decorated 1,4-phenylene/thiophene dyes, obtained by simple synthetic strategies involving Pd-catalyzed cross-coupling protocols, looking for strong non-reciprocal chiroptical features in thin films. In particular, for the chiral alkylthio-decorated 1,4-phenylene-bis(thiophenylpropynone) (Thio-PTPO) dye, which proved to be the most promising for our purpose, a detailed investigation in thin films was carried out, involving optical and chiroptical spectroscopies in absorption and emission, as well as optical microscopy techniques.
View Article and Find Full Text PDFSci Total Environ
December 2024
Department of Electronics Technologies, Haliç University, 34060 Istanbul, Türkiye.
This study pioneered an eco-friendly approach for reutilizing Ground-granulated blast furnace slag (GGBFS) in paper production. This investigation is the first study focusing on the usage of paper production that presents both a new usage area of GGBFS and also a new sight. So, it can contribute to save the trees.
View Article and Find Full Text PDFChempluschem
January 2025
Department of Chemistry and Biochemistry, Graduate School of Humanities and Sciences, Ochanomizu University, 2-1-1 Otsuka, Bunkyo-ku, Tokyo, 112-8610, Japan.
The rational design of artificial supramolecular structures with specific properties and functions hinges the comprehensive understanding of the coordination and noncovalent interactions driving self-assembly. Herein, the self-assembly of supramolecular systems through octahedral coordination between Ni(II) ions and a flexible tripeptide was theoretically investigated using quantum chemical calculations. These calculations utilized the B3LYP functional with the polarizable continuum model.
View Article and Find Full Text PDFJ Am Chem Soc
October 2024
Department of Physics, TUM School of Natural Sciences, Technical University of Munich, Garching 85748, Germany.
The successful design of solid-state photo- and electrochemical devices depends on the careful engineering of point defects in solid-state ion conductors. Characterization of point defects is critical to these efforts, but the best-developed techniques are difficult and time-consuming. Raman spectroscopy─with its exceptional speed, flexibility, and accessibility─is a promising alternative.
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