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1.
2.
We present all-atom molecular dynamics simulations ofn-hexane on the basal plane of graphite at monolayer and multilayer coverages. In keeping with experimental data, we find the
presence of ordered adsorbed layers both at single monolayer coverage and when the adsorbed layer coexists with excess liquid
adsorbate. Using a simulation method that does not impose any particular periodicity on the adsorbed layer, we quantitatively
compare our results to the results of neutron diffraction experiments and find a structural transition from a uniaxially incommensurate
lattice to a fully commensurate structure on increasing the coverage from a monolayer to a multilayer. The zig-zag backbone
planes of all the alkane molecules lie parallel to the graphite surface at the multilayer coverage, while a few molecules
are observed to attain the perpendicular orientation at monolayer coverage.
Dedicated to Professor C N R Rao on his 70th birthday 相似文献
3.
IR and Raman spectra of (NH4)3ZnCl5 have been recorded. The observed spectra have been analysed on the basis of the vibrations of ZnCl
4
2−
and NH
4
+
ions. The appearance of multiple Raman bands indicates the presence of two different types of ammonium ions. The effect of
anisotropic crystalline field over the ZnCl4 and NH4 tetrahedra is also discussed. The assignment of internal modes has been verified by the potential energy distribution calculations. 相似文献
4.
K. Balasubramanian 《Journal of mathematical chemistry》1989,3(2):227-232
An efficient technique is formulated based on a polynomial structure which we call the reduced cycle index for the enumeration of equivalence classes and NMR signals under group action. The reduced cycle indices are shown to be the cycle index polynomials of a subset of significantly smaller order of the point group of the molecule. Thus, the reduced cycle indices are much simpler and their use leads to a considerable reduction in tile computation of the generating functions from the cycle indices and irreducible representations contained in a set.Alfred P. Sloan Fellow; Camille and Henry Dreyfus Teacher-Scholar. 相似文献
5.
6.
K. Balasubramanian 《International journal of quantum chemistry》1982,22(5):1013-1031
Symmetry operators of generalized wreath product groups are formulated. Several applications of these operators to nonrigid molecular problems in chemical physics are outlined. 相似文献
7.
Here we report the synthesis of a novel PNA based neocuproine.Zn RNA cleaving agent; we demonstrate that such agents sequence specifically cleave a synthetic RNA target and in particular the RNA component of human telomerase. 相似文献
8.
A proton nmr follow-up provided conclusive evidence for the involvement of two sequential Claisen rearrangements in the thermal rearrangement of 1,4-diaryloxy-2-butynes to 11a-methylpterocarpans . A detailed study of the rearrangement of 1,4-diaryloxy-2-butynes in polyethyleneglycol-200 (PEG-200), indicated a definite possibility of selective synthesis of either benzofuron (3,2-b )benzofuran or benzofuro(2,3-b)benzofuran by varying the temperature of the reaction alone 相似文献
9.
The stability constants of HgCl(-)(3) and HgCl(2-)(4) in 60% aqueous ethanol (v/v) were determined by spectroscopy at 25 degrees and constant ionic strength and acidity; beta(1) was 3 +/- 1 and beta(2) 9 +/-3. 相似文献
10.
R. Balasubramanian M. Langevin T. N. Shorey M. Waldschmidt 《Monatshefte für Mathematik》1996,121(4):295-307
In this paper we consider an analogue of the problem of Erds and Woods for arithmetic progressions. A positive answer follows from theabc conjecture. Partial results are obtained unconditionally. 相似文献