aspects of (a) the methyl substituent on the ethylene backbone, (b) the banana shaped structure and (c) the square pyram- idal coordination geometry of VO by synthesizing five 'control' compounds of the R and S derivatives l1miXgeann()Xd] ,=cao RmroopdrleSxs)h((a6Fp)iegidn....
When the lowest unoccupied molecular orbitals of CO2 are filled with transferred electrons, the generated lowest energy state is conducive to a bent geometry, which is the outline of bent CO2·- radical with an equilibrium angle of 134°, and a high negative potential of −1.90V is required...
Oblique helicoidal geometry of director. The second important type of FFTEM textures is that one of periodic arches (Fig. 4c,d). These arches are very different from the celebrated Bouligand arches23 of the cholesteric N* liquid crystals. In N*, each arch corresponds to a rotation of n^ ...
Changes in positron lifetime parameters and the corresponding intensities have been linked to the geometry and the number of free spaces, the pores of which vary from several angstroms to several dozen nanometers under the influence of erbium (Er3+) doped. Experimental spectra of positron life...
A Novel Approach to Study the Geometry of the Water Lumen of Ion Channels: Colicin Ia Channels in Planar Lipid Bilayers This paper describes a new approach to evaluate the inner structure (including a main constriction and its localization) of the water lumen of an ion chann... OV Krasilnik...
(s) with the lowest eigenvalues are considered during diffusion map, and the result is a distance measure with nice global geometry properties, but poor local geometry properties. On the other hand, ifmis too small, then the diffusion process runs for only a short time, and the resulting ...
The protein calculations were always done using the geometry of the complex after removal of the ligand. For the free ligand, we did two sets of calculations. The first was single-point calculations on the QM/MM structures of the complex, whereas in the second approach, we optimised the geom...
Alignment-free molecular shape comparison using spectral geometry: The framework. J. Chem. Inf. Model. 2019, 59, 98–116. [Google Scholar] [CrossRef] [Green Version] Ebalunode, J.O.; Ouyang, Z.; Liang, J.; Zheng, W. Novel approach to structure-based pharmacophore search using ...
However, side views of AA-AA and BB-BB chains provide irrefutable evidence of markedly different geometry of the chains AA and BB (Figure 5). Figure 5. (a) AA-AA chain. Top view; (b) BB-BB chain. Top view; (c) AA-AA chain. Side view; (d) BB-BB chain. Side view. ...
below. Two of the coordination positions are occupied by the shared electron-pairs that constitute the O–H bonds, and the other two by the non-bonding pairs. Thus although the oxygen atom is tetrahedrally coordinated, the bonding geometry (shape) of the H2O molecule is described asbent. ...