Author(s): Chen S; Taing H; Ahmida M; He HY; Carr A; Muchall HM; Eichhorn SH;
Thermotropic ionic liquid crystals have remained a relatively little studied group of materials despite their many potential applications as anisotropic ionic liquids and charge (ion and electron/hole) transporting materials. Particularly rare are core char ...
Article GUID: 39315415
Author(s): Kamya PR; Muchall HM;
We have evaluated the performance of three (TD-)DFT functionals with the 6-31+G(d,p) basis set for the reproduction of experimental geometries, vertical ionization potentials, and low excitation energies of a selection of [2.2] and [3.3]paracyclophanes. Ove ...
Article GUID: 19055395
Author(s): Ivanova EV; Muchall HM;
We present a computational study on the concerted hydrolysis of several classes of N-sulfinylamines of generic formula R-N-S-O, such as the -amines themselves (R-NSO), -hydrazines (R-NH-NSO), -hydrazides (R-CO-NH-NSO) and -amides (R-CO-NSO), as these specie ...
Article GUID: 21428403
Author(s): Kamya PR; Muchall HM;
Calculated electron densities from PBE0/6-31+G(d,p) were analyzed with respect to the hydrogen bonding within a nucleic acid base pair and the p-stacking between sets of base pairs. From published X-ray crystallographic data, base pairs were isolated from a ...
Article GUID: 21721560
Author(s): Zhang L; Muchall HM; Peslherbe GH;
The ground-state equilibrium geometries, electronic structures and vertical excitation energies of methyl- and methoxyl-substituted phenol radical cations and phenoxyl radicals have been investigated using time-dependent density-functional theory (namely TD ...
Article GUID: 23216064
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