Houcine Ghalla

TL;DR: In this paper, a theoretical simulation of 2-furoic acid 2-dimers is presented, in which the line shapes are studied theoretically within the framework of the anharmonic couplings between low-frequency hydrogen-bond vibrations and degenerate excited states of highfrequency hydrogen vibrations, which lead to Fermi resonances.

TL;DR: In this work, molecular geometries and fundamental vibrational frequencies of 2-furanacetic acid and its hydrogen bonded dimer were investigated using DFT/B3LYP method with 6-311++G(d,p) as basis set and nonlinear optical properties of the title molecule have been investigated.

TL;DR: In this article, the density functional theory DFT was applied to investigate molecular structure and vibrational modes of a new organic-inorganic material (C6H10(NH3)2) CdCl4·H2O, which was grown through a slow evaporation at room temperature and were characterized using X-ray diffraction, FT-IR, FT -Raman, UV-Vis and impedance spectroscopy analyses.

TL;DR: In this article, the lowest energy structures and relative stabilities of pure and sodium-doped helium clusters Na+Hen have been determined using DFT calculations and an icosahedral geometry is obtained for the Na+He12 ensuring the closure of the first solvation shell and forming the so-called "Snowballs" feature.

TL;DR: By considering different hydrogen bonded FA-Water associations, it has been shown that some of them describe well the local order in the solution and more insight into the properties of hydrogen bonds involved in the more probable models is given.