Physical and chemical properties of nanoparticles are known to be subject to the surface factors. For their biological/biomedical applications, typically, surface of the nanoparticles has to be modified which inevitably affects their performance. In this work we have studied the interaction between the surface related organic vibrational modes and the luminescent centers--rare earth ions--in on...

Systematic chemical studies indicate that the capability of Watson-Crick base-pairing is widespread among potentially natural nucleic acid alternatives taken from RNA's close structural neighborhood. A comparison of RNA and such alternatives with regard to chemical properties that are fundamental to the biological function of RNA provides chemical facts that may contain clues to RNA's origin.

MXene, a new kind of two-dimensional (2D) material, has a unique combination of excellent physical and chemical properties. Via computations on density functional theory and deformation potential theory, we investigated the electronic structure and predicted the carrier mobility of Ti2CO2 (a typical MXene) monolayers and nanoribbons. The Ti2CO2 monolayer is a semiconductor with a band gap of 0....

Wellbore instability in oil and gas drilling is resulted from both mechanical and chemical factors. Hydration is produced in shale formation owing to the influence of the chemical property of drilling fluid. A new experimental method to measure diffusion coefficient of shale hydration is given, and the calculation method of experimental results is introduced. The diffusion coefficient of shale ...

Accepted: 12/10/2014 Abstract Extrusion is a thermodynamic process which combines several unit operations including mixing, cooking, kneading, shearing, shaping and forming. The principles of operation are similar in all types: raw materials are fed into the extruder barrel and the screw(s) then convey the food along it. Further down the barrel, smaller flights restrict the volume and increase ...

The IL-2:IL-2R protein-protein interaction is of central importance to both healthy and diseased immune responses, and is one of the earliest examples of successful small-molecule inhibitor discovery against this target class. Drug-like inhibitors of IL-2 have been identified through a combination of fragment discovery, structure-based design, and medicinal chemistry; this discovery approach il...

A molecular-scale interpretation of interfacial processes is often downplayed in the analysis of traditional water treatment methods. However, such an approach is critical for the development of enhanced performance in traditional desalination and water treatments. Water confined between surfaces, within channels, or in pores is ubiquitous in technology and nature. Its physical and chemical pro...

In this paper, we discuss how we safely exchanged proprietary data between third parties in the early years of predictive ADME/Tox model development. At that time, industry scientists wanted to evaluate predictive models, but were not willing to share their structures with software vendors. At the same time, model developers were willing to run the scientists' structures through their models, b...

We present here the computational chemistry methods our group uses to investigate the physical and chemical properties of nanoporous materials and adsorbed fluids. We highlight the multiple time and length scales at which these properties can be examined and discuss the computational tools relevant to each scale. Furthermore, we include the key points to considerupsides, downsides, and possibl...

Motivated by the recently improved knowledge on the kinematic and chemical properties of the Galactic metal-poor stars, we present the numerical simulation for the formation of the Galactic stellar halo to interpret the observational results. As a model for the Galaxy contraction, we adopt the currently standard theory of galaxy formation based on the hierarchical assembly of the cold dark matt...