We use the newly introduced spanning stress tensor trajectory $U_{\sigma}$-space construction within next generation quantum theory of atoms in molecules (NG-QTAIM) for a chirality investigation singly and doubly substituted ethane with halogen substituents: F, Cl, Br. A lack achiral character was discovered ethane. The resultant axial bond critical point (BCP) sliding responded more strongly t...

Background and Aims: Six sigma is the latest version of total quality management. It is quantitative goal for process performance. With increasing demands for improved accuracy and reliability of the results, Six Sigma is gaining increased visibility in the clinical laboratory process outcomes. The aim of study was to evaluate the quality of analytical phase performance in a clinical biochemist...

In this note we characterize the compact weighted Frobenius-Perron operator $p$ on $L^1(Sigma)$ and determine their spectra. We also show that every weakly compact weighted Frobenius-Perron operator on $L^1(Sigma)$ is compact.

Relative strengths of amide NH...O- and carboxyl OH...O- hydrogen bonds were investigated via conformational analysis of succinamate and monohydrogen succinate anions with the aid of vicinal proton-proton NMR couplings and B3LYP DFT quantum mechanical calculations for a variety of solvents. New experimental results for succinamate are compared with those obtained from previous studies of monohy...

To explore how the solvent influences primary aspects of bond breaking, the gas and solution phase photochemistries of phenol and ofpara-methylthiophenol are directly compared using, respectively, H (Rydberg) atom photofragment translation spectroscopy and femtosecond transient absorption spectroscopy. Approaches are demonstrated that allow explicit comparisons of the nascent product energy dis...

We develop two classes of Monte Carlo moves for efficient sampling of wormlike DNA chains that can have significant degrees of supercoiling, a conformational feature that is key to many aspects of biological function including replication, transcription, and recombination. One class of moves entails reversing the coordinates of a segment of the chain along one, two, or three axes of an appropri...