Towards novel calcium battery electrolytes by efficient computational screening

Computational Virtual Screening Towards Designing Novel Anticancer Drugs

How Electrolytes Influence Battery Safety

45 (continued on next page) Lithium batteries use organic electrolytes because of the wide operating voltage. For lithium ion rechargeable batteries, these electrolytes are almost universally based on combinations of linear and cyclic alkyl carbonates. These electrolytes make possible the use of Li as the anodic active component and results in the high power and energy densities characteristic ...

Recent progress in theoretical and computational investigations of Li-ion battery materials and electrolytes.

There is an increasing worldwide demand for high energy density batteries. In recent years, rechargeable Li-ion batteries have become important power sources, and their performance gains are driving the adoption of electrical vehicles (EV) as viable alternatives to combustion engines. The exploration of new Li-ion battery materials is an important focus of materials scientists and computational...

Towards more Efficient Screening of Pharmaceutical Cocrystals

Novel benzimidazole salts for lithium ion battery electrolytes: effects of substituents.

In this paper, we report on our effort to design a novel lithium salt derived from bis(trifluoroborane)benzimidazolide by using density functional theory (DFT) calculations. The effects of different substituents are investigated with respect to ion pair dissociation energies and intrinsic anion oxidation potential of the molecules. Based on our calculations, we have found that ion pair dissocia...