Genomic Insights Into the Mechanism of Carbapenem Resistance Dissemination in Enterobacterales From a Tertiary Public Heath Setting in South Asia.

Summary: 10.6% patients were CRE positive. Only 27% patients were prescribed at least 1 antibiotic to which infecting pathogen was susceptible.

Acceleration of the GAMESS-UK electronic structure package on graphical processing units.

The approach used to calculate the two-electron integral by many electronic structure packages including generalized atomic and molecular electronic structure system-UK has been designed for CPU-based compute units. We redesigned the two-electron compute algorithm for acceleration on a graphical processing unit (GPU). We report the acceleration strategy and illustrate it on the (ss|ss) type integrals.

Long bonds and short barriers: ionization and isomerization of alkyl nitriles.

Ab initio molecular orbital calculations demonstrate that ionizing alkyl nitriles produces a dramatic geometry change involving lengthening of a C-CH(2)CN bond. The experimental determination of the adiabatic ionization energy of these species is thus very difficult. In addition, there are generally low barriers for 1,2-H shift reactions in the molecular ions leading to RCHCHN(+*) and RCHCNH(+*) isomers, which makes generating pure ionized alkyl nitrile in a mass spectrometer a challenge.

Does tetrahydrofuran ring open upon ionization and dissociation? A TPES and TPEPICO investigation.

The threshold photoelectron spectrum (TPES) of tetrahydrofuran (THF) is compared to that of the unsaturated furan molecule. In general, there is a similarity in the orbital ionization profile for the two species, though unlike furan, THF exhibits (modest) vibrational detail only in the (9b)(-1) X (2)B band. An adiabatic ionization energy of 9.

Methyl t-butyl ether and methyl trimethylsilyl ether ions dissociate near their ionization thresholds: a TPES, TPEPICO, RRKM, and G3 investigation.

The threshold photoelectron spectra and threshold photoelectron photoion coincidence (TPEPICO) mass spectra of methyl t-butyl ether, (CH(3))(3)COCH(3) (MTBE), and methyl trimethylsilyl ether, (CH(3))(3)SiOCH(3) (MTMSE), have been measured using synchrotron radiation. The effect of silicon substitution on the unimolecular dissociation processes and the threshold photoelectron spectrum has been investigated. Both molecular ions dissociate at low internal energies.

The rotational spectrum and theoretical study of a dinuclear complex, MnRe(CO)(10).

The first rotational spectrum of a dinuclear complex, MnRe(CO)(10), has been obtained using a high-resolution pulsed beam microwave spectrometer. Sixty-four hyperfine components of the J=11-->J(')=12 and J=12-->J(')=13 rotational transitions were measured for two rhenium isotopomers. The B values obtained from the experiment are B=200.