Thermal stability of charged LiNixMnyCozO2 (NMC, with x + y + z = 1, x:y:z = 4:3:3 (NMC433), 5:3:2 (NMC532), 6:2:2 (NMC622), and 8:1:1 (NMC811)) cathode materials is systematically studied using combined in situ time-resolved X-ray diffraction and mass spectroscopy (TR-XRD/MS) techniques upon heating up to 600 °C. The TR-XRD/MS results indicate that the content of Ni, Co, and Mn significantly affects both the structural changes and the oxygen release features during heating: the more Ni and less Co and Mn, the lower the onset temperature of the phase transition (i.e., thermal decomposition) and the larger amount of oxygen release. Interestingly, the NMC532 seems to be the optimized composition to maintain a reasonably good thermal stability, comparable to the low-nickel-content materials (e.g., NMC333 and NMC433), while having a high capacity close to the high-nickel-content materials (e.g., NMC811 and NMC622). The origin of the thermal decomposition of NMC cathode materials was elucidated by the changes in the oxidation states of each transition metal (TM) cations (i.e., Ni, Co, and Mn) and their site preferences during thermal decomposition. It is revealed that Mn ions mainly occupy the 3a octahedral sites of a layered structure (R3̅m) but Co ions prefer to migrate to the 8a tetrahedral sites of a spinel structure (Fd3̅m) during the thermal decomposition. Such element-dependent cation migration plays a very important role in the thermal stability of NMC cathode materials. The reasonably good thermal stability and high capacity characteristics of the NMC532 composition is originated from the well-balanced ratio of nickel content to manganese and cobalt contents. This systematic study provides insight into the rational design of NMC-based cathode materials with a desired balance between thermal stability and high energy density.

Comparative Molecular Field Analysis (CoMFA) is one of the most powerful modern tools for quantitative structure-activity relationship studies. The CoMFA predictability is conventionally characterized by a cross-validated correlation coefficient R2 (q2). Our CoMFA investigation of 4 datasets, including 7 cephalotaxine esters, 20 5-HT1A receptor ligands, 59 inhibitors of HIV protease, and 21 steroids reveals that the q2 value is sensitive to the overall orientation of superimposed molecules on a computer terminal and can vary by as much as 0.5q2 units when the orientation is varied by systematic rotation. To optimize CoMFA, we have developed a new routine, cross-validated R2-guided region selection (q2-GRS). We first subdivide the rectangular lattice obtained initially with conventional CoMFA into 125 small boxes and perform 125 independent analyses using probe atoms placed within each box with the step size of 1.0 A. We then select only those small boxes for which a q2 is higher than a specified optimal cutoff value. Finally, we repeat CoMFA with the union of small boxes selected at the previous step. Four datasets described above were used to validate this new q2-GRS routine. In each case we have obtained an orientation-independent, high q2, exceeding the one obtained with the conventional CoMFA. This method shall be used routinely in the future CoMFA studies to guarantee the reproducibility of the reported q2 values.

Coherent spin oscillations were nonthermally induced by circularly polarized pulses in the fully compensated antiferromagnet NiO. This effect is attributed to the action of the effective magnetic field generated by an inverse Faraday effect on the spins. The novelty of this mechanism is that spin oscillations are driven by the time derivative of the effective magnetic field which acts even on "pure" antiferromagnets with zero net magnetic moment in the ground state. The measured frequencies (1.07 THz and 140 GHz) correspond to the out-of-plane and in-plane modes of antiferromagnetic spin oscillations.

Monoamine oxidase–B (MAO-B) has recently emerged as a potential therapeutic target for Alzheimer’s disease (AD) because of its association with aberrant γ-aminobutyric acid (GABA) production in reactive astrocytes. Although short-term treatment with irreversible MAO-B inhibitors, such as selegiline, improves cognitive deficits in AD patients, long-term treatments have shown disappointing results. We show that prolonged treatment with selegiline fails to reduce aberrant astrocytic GABA levels and rescue memory impairment in APP/PS1 mice, an animal model of AD, because of increased activity in compensatory genes for a GABA-synthesizing enzyme, diamine oxidase (DAO). We have developed a potent, highly selective, and reversible MAO-B inhibitor, KDS2010 (IC50 = 7.6 nM; 12,500-fold selectivity over MAO-A), which overcomes the disadvantages of the irreversible MAO-B inhibitor. Long-term treatment with KDS2010 does not induce compensatory mechanisms, thereby significantly attenuating increased astrocytic GABA levels and astrogliosis, enhancing synaptic transmission, and rescuing learning and memory impairments in APP/PS1 mice.

We found at least a 9.4% (15/160) prevalence of malignancy among ITN detected on CT. The further evaluation with US or biopsy should be performed, if an ITN shows CT features suggesting malignancy (calcification; AP/T ratio, >1.0; or mean attenuation value, >130 HU).

The super-phylum Lophotrochozoa contains the plurality of extant animal phyla and exhibits a corresponding diversity of adult body plans. Moreover, in contrast to Ecdysozoa and Deuterostomia, most lophotrochozoans exhibit a conserved pattern of stereotyped early divisions called spiral cleavage. In particular, bilateral mesoderm in most lophotrochozoan species arises from the progeny of micromere 4d, which is assumed to be homologous with a similar cell in the embryo of the ancestral lophotrochozoan, more than 650 million years ago. Thus, distinguishing the conserved and diversified features of cell fates in the 4d lineage among modern spiralians is required to understand how lophotrochozoan diversity has evolved by changes in developmental processes. Here we analyze cell fates for the early progeny of the bilateral daughters (M teloblasts) of micromere 4d in the leech Helobdella sp. Austin, a clitellate annelid. We show that the first six progeny of the M teloblasts (em1–em6) contribute five different sets of progeny to non-segmental mesoderm, mainly in the head and in the lining of the digestive tract. The latter feature, associated with cells em1 and em2 in Helobdella, is seen with the M teloblast lineage in a second clitellate species, the sludgeworm Tubifex tubifex and, on the basis of previously published work, in the initial progeny of the M teloblast homologs in molluscan species, suggesting that it may be an ancestral feature of lophotrochozoan development.

Core/shell structured iron(Fe)/gold(Au) nanoparticles have been prepared by a reverse micelle method, and their potential application as magnetic resonance (MR) contrast agent investigated. The average nanoparticle size is 19 nm, as determined by x-ray powder diffraction (XRD) and transmission electron microscopy (TEM). Magnetic properties and relaxivities of nanoparticles are presented and compared. The saturation magnetization is 81 emu g−1 Fe for freshly prepared nanoparticles and the particles have high r1(6.87 mM−1 s−1) when the Fe core is kept from oxidation. These nanoparticles may be used as T1 agents in the unoxidized form.

Several quantitative structure-activity relationship (QSAR) methods were applied to 29 chemically diverse D(1) dopamine antagonists. In addition to conventional 3D comparative molecular field analysis (CoMFA), cross-validated R(2) guided region selection (q(2)-GRS) CoMFA (see ref 1) was employed, as were two novel variable selection QSAR methods recently developed in one of our laboratories. These latter methods included genetic algorithm-partial least squares (GA-PLS) and K nearest neighbor (KNN) procedures (see refs 2-4), which utilize 2D topological descriptors of chemical structures. Each QSAR approach resulted in a highly predictive model, with cross-validated R(2) (q(2)) values of 0.57 for CoMFA, 0.54 for q(2)-GRS, 0.73 for GA-PLS, and 0.79 for KNN. The success of all of the QSAR methods indicates the presence of an intrinsic structure-activity relationship in this group of compounds and affords more robust design and prediction of biological activities of novel D(1) ligands.