Up to now, over 1,000 experimental treatments found in cells and rodents have been difficult to translate to human ischemic stroke. Since ischemia and reperfusion, two separate stages of ischemic stroke, have different pathophysiological mechanisms leading to brain injury, a combination of protective agents targeting ischemia and reperfusion respectively may obtain substantially better results ...

A natural bond orbital (NBO) analysis of unpaired electron spin density in metalloproteins is presented, which allows a fast and robust calculation of paramagnetic NMR parameters. Approximately 90% of the unpaired electron spin density occupies metal-ligand NBOs, allowing the majority of the density to be modeled by only a few NBOs that reflect the chemical bonding environment. We show that the...

The structural and vibrational properties of 6-(2-(2,4-dinitrophenylhydrazano)-tetrahydro-2thioxopyrimidin-4(1H)-one (3) prepared by condensation of synthesized thiobarbituric acid (1) with 2,4-dinitrophenylhydrazine (2) were studied using experimental FT-IR, FT-Raman, NMR spectra and theoretical calculations based on the density functional method were the simulated spectra coincides with exper...

New, radiatively generated, NLO quark (u, d, s, c, b) and gluon densities in a real, unpolarized photon are presented. We perform three global fits, based on the NLO DGLAP evolution equations for Q 2 > 1 GeV 2 , to all the available structure function F γ 2 (x, Q 2) data. As in our previous LO analysis we utilize two theoretical approaches. Two models, denoted as FFNS CJK 1 & 2 NLO, adopt the s...

This letter deals with rotor position and speed estimation of permanent magnet ac drives. Two reduced-order observers, a linear (AO) and a nonlinear one (NLO), are compared. An adaptive speed estimation scheme is also considered. Analysis and simulations show that the NLO has better performance and demands less computational load than the AO plus the adaptive scheme.

We report on the extraction of the higher twist contributions to F2 and R = σL/σT from global NLO and NNLO QCD fits to lepton nucleon scattering data over a wide range of Q 2. The NLO fits require both target mass and higher twist contributions at low Q 2. However, in the NNLO analysis, the data are described by the NNLO QCD predictions (with target mass corrections) without the need for any si...

Herein, a series of new pyrene based hexylcyanoacetate derivatives (HPPC1–HPPC8) with A–π–D–π–D configuration were designed by end-capped modeling non-fullerene acceptors on the structure reference compound named dihexyl 3,3'-(pyrene-1,6-diylbis(4,1-phenylene))(2E,2'E)-bis(2-cyanoacrylate) HPPCR. Quantum chemical calculations HPPCR and HPPC1–HPPC8 accomplished at M06/6-31G(d, p) level. The stab...