BenzeneMolecular structureSemivalent bondDotted lineHydrogenation heatUltraviolet spectroscopyGraphene thicknessFor more than 100 years, the problem of benzene molecular structure has not been solved. Based on the fact that the essence of chemical bonds is that the nuclei share electrons, this study ...
DVMS structures for benzene. a Voronoi site for the RHF/6-31G(d) wavefunction. The electron positions of an arbitrary spin are shown as small yellow spheres. b Cross sections through the wavefunction around the Voronoi site in a C–C bonding electrons are shown as blue lobes. C–H bonds ...
The tile is defined by the Voronoi site, a 3\(N\)-vector which can be projected onto the dimension of each electron to yield a structure in real space. The Voronoi site, obtained by the DVMS procedure, for the single-determinant RHF/6-31G(d) wavefunction of benzene is shown in Fig....
Computer simulations of model systems play a remarkable role in the contemporary studies of structural, dynamic and thermodynamic properties of supercooled liquids. However, the commonly employed model systems, i.e., simple-liquids, do not reflect the internal features of the real molecules, e.g.,...
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The D Raman band originates from a double-resonant process involving two real electronic transitions and scattering by a defect where one optical gap must match the photon energy of the excitation laser [78]. The wavevector k→ of the scattered phonon corresponds to that of the optical gap ...
and the smaller cell dimension allowed the data to be collected up to 1.94 å. A cross-rotation function was calculated by the real-space Patterson search method as employed in X-PLOR. Reflections between 15–4 å were used and the search model was placed in an orthogonal cell of tricli...
Binding of ligands to T4 lysozyme Fig. 1: Unbiased simulations of ligand binding to T4 lysozyme at the CG Martini level. Full size image In case of benzene and the L99A T4 lysozyme, each individual simulation of 30 µs shows between 2–9 binding and unbinding events. In total, 156...
of 15 min at room temperature (25 °C), utilizing a magnetic stirrer18. After the introduction of 1.37 g of crystalline powder comprising 1, 3,5-benzene tricarboxylic acid (H3BTC), the mixture underwent magnetic stirring for an additional duration of 30 min, or until achieving complete ...
Fibrillar structure of Nafion: matching Fourier and real space studies of corresponding films and solutions Macromolecules, 37 (2004), pp. 7772-7783 View in ScopusGoogle Scholar 47 G. Gebel, S. Lyonnard, H. Mendil-Jakani, A. Morin The kinetics of water sorption in Nafion membranes: a small...