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Enantiomeric discrimination by double quantum excited selective refocusing (DQ-SERF) experiment

Article Abstract:

The application of the selectively excited homonuclear double quantum (DQ) coherence correlated to its single quantum coherence of an isolated methyl group in a chiral molecule is described. The DQ-selective refocusing (SERF) experiment has resulted in the removal of central transitions and the complete separation of enantiomer peaks has served as a better alternative to SERF experiment for the discrimination of the enantiomers.

Quantum theory, Quantum mechanics, Chemical properties

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Molecular dynamics simulations of hexahydro-1,3,5-trinitro-1,3,5,-s-triazine (RDX) using combined Sorescu-Rice-Thompson AMBER force field

Article Abstract:

The Sorescu-Rice-Thompson AMBER (SRT-AMBER) force field is used to study the physical properties of crystalline hexahydro-1,3,5-trinitro-1,3,5-s-triazine (RDX). The SRT-AMBER force field has predicted reasonable results for many physical properties of crystalline RDX at ambient conditions, but modifications in torsional parameters are required to achieve a more accurate force data.

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All-atom molecular dynamic simulations and relative NMR spectra study of weak C-H...O contacts in amide-water systems

Article Abstract:

A study is carried out on the amide-water mixtures by all-atom molecular dynamics (MD) simulations and the relative temperature-dependent NMR experiment. The statistical results of the average numbers of hydrogen bonds shows that the methyl groups in amide molecules represent different capabilities in forming the C--H...O contacts.

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