To make a practical molecular dynamics (MD) simulation of the large-scale reactive chemical systems of Li-H and Li-C, we have optimized parameters of the reactive force field (ReaxFF) for these systems. The parameters for this force field were obtained from fitting to the results of density functional theory (DFT) calculations on the structures and energy barriers for a number of Li-H and Li-C ...

objective(s):theneuroprotective effect of lithium has been attributed to its therapeutic action. however, the role of glial cells particularly astrocytes, and the possible interactions between neurons and astrocytes in neuroprotective effects of lithium have been disregarded. thus, the aim of this study was to evaluate the direct effects of lithium on brain derived neurotrophic factor (bdnf) an...

N-Trimethylsilylaminotitanium trichlorides, Me3Si(R)N-TiCl3 [R = ‘Bu (2a), SiMe3 (2b), 9-borabicyclo[3.3.1 ]nonyl (9-BBN) (2c)] react with the corresponding plumbylenes la c or with the lithium amides LiN(R)SiMe3 to give the bis(amino)titanium dichlorides 3a c, and 4 6. The titanium dichlorides 4-6 are the first examples, in which the titanium atom bears two different amino groups. The compound...

A novel method for the preparation of hitherto unknown symmetrical bis(2-halo-3-pyridyl) dichalcogenides (E = S, Se and Te) by the oxidation of intermediate 2-halo-3-pyridyl chalcogenolate, prepared by lithiation of 2-halo pyridines using lithium diisopropylamine is being reported. All the newly synthesized compounds have been characterized through elemental analysis employing various spectrosc...

A. Organic Analyses 218 1. General Organic Analyses 218 2. Pesticides 219 3. PAHs and PCBs 221 4. Dioxin 222 5. VOCs 223 6. Textile Dyes 223 7. Surfactants 223 8. Disinfection Byproducts 224 9. Taste and Odor Compounds 226 10. Algal and Bacterial Toxins 226 11. Other Organic Pollutants 227 B. Inorganic Analyses 229 1. Disinfection Byproducts 229 2. Perchlorate and Dissolved Gases 230 3. Multipl...

The reaction of the 1,2-dihalodiborane(4) B2(NMe2)2Cl2 with the lithium tungsten salts Li[(η5C5H5)(R3P)(OC)2W] [R = Me (3a), Ph (3b)] yields via alkali salt elimination the phosphinesubstituted diborane(4)yl tungsten complexes [(η-C5H5)(R3P)(OC)2W-{B(NMe2)-B(NMe2)Cl}] [R = Me (4a), Ph (4b)]. Both compounds have been fully characterized in solution by NMR and IR spectroscopy and 4a additionally ...

By DTA and visual methods the phase diagrams of the ten binary systems formed by lithium, sodium, potassium, rubidium and cesium bromide with barium or strontium bromide have been drawn. Moreover, the fusion thermal effects regarding the eutectics and the congruent compounds singled out in the systems have been evaluated. The general thermodynamic behaviour of these systems is discussed in comp...

Lithium-rich oxide compounds have been recognized as promising cathode materials for high performance Li-ion batteries, owing to their specific capacity. However, it remains a great challenge achieve the fully reversible anionic redox reactions realize capacity, stability, and low voltage hysteresis lithium-rich materials. Therefore, is critically important comprehensively understand control ch...

Nanocrystalline Li2MSiO4 (M = Fe, Mn) particles embedded between in situ formed rGO sheets are obtained by adopting customized solvothermal synthesis. An appreciable room temperature specific capacity of 149 mA h g(-1) with 89% capacity retention and 210 mA h g(-1) with 87% retention have been exhibited by Li2FeSiO4/rGO and Li2MnSiO4/rGO composites, corresponding to the participation of close t...