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 ...
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....
V. et al. The effect of ionic composition on acoustic phonon speeds in hybrid perovskites from Brillouin spectroscopy and density functional theory. J. Mater. Chem. C 6, 3861–3868 (2018). CAS Google Scholar Ohmann, R. et al. Real-space imaging of the atomic structure of organic-...
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 triclinic symmetry of dimensions a=b=c=220 å. All Patterson vectors of length 10–...
The same holds for sp3-type species such as the diamondoids as a function of the number of the adamantane-like units; and (iii) for larger sizes La, where the crystalline description of graphene-like nanosheets is valid, a different dependence of the Raman cross-sections of the “real” ...
Quantitative real-time PCR Total RNA was extracted from each sample as described above. The MonScript RTIII Super Mix with dsDNase (Two-Step) kit was used for the first-strand cDNA synthesis, after which the quantitative real-time PCR (qRT-PCR) analysis was completed using the MonAmp Chemo...
Such a detector could reconstruct particle direction and species using Cherenkov light while also having the excellent energy resolution and low threshold of a scintillator detector. Situated deep underground, and utilizing new techniques in computing and reconstruction, this detector could achieve ...
In plants, carotenoids serve as the precursors to C13-norisoprenoids, a group of apocarotenoid compounds with diverse biological functions. Enzymatic cleavage of carotenoids catalysed by members of the carotenoid cleavage dioxygenase (CCD) family has been shown to produce a number of industrially import...
2008). The presence of combustion products (e.g. benzenepolycarboxylic acids) in DOC has been used to quantify the contribution of “black carbon” produced by wildfires to riverine DOC loads (Jaffé et al. 2013; Wagner et al. 2018). Monitoring of specific organic compounds such as geosmin ...
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...