A new graph-based order parameter is introduced for the characterization of atomistic structures. The universal to any material/chemical system, and transferable all structural geometries. Three sets data are used validate both generalizability accuracy algorithm: (1) liquid lithium configurations spanning up 300 GPa, (2) condensed phases carbon along with nanotubes buckyballs at ambient high t...

Ingestion of foreign bodies in the pediatric population is common and magnet ingestion is known to cause a significant morbidity. Rare-earth magnets are small 3-6 mm diameter spherical powerful magnets that are sold as popular desk toys for adults and were previously found in construction toys in attractive colors for children to play with. We describe 2 young healthy children who ingested rare...

This Perspective presents a review and survey of the science and philosophy of my research career over the past five decades at Columbia as a physical organic chemist and photochemist. I explore the role of paradigms, structure, and geometric thinking in my own cognitive and intellectual development. The Perspective describes my investigations of high energy content molecules in electronically ...

Dear Editors: WE NOTED that nowhere in the issue of Health Physics, March 2009, devoted to “The Capstone Depleted Uranium (DU) Aerosol Characterization and Risk Assessment Study” (Parkhurst and Guilmette 2009) were nanoparticles considered or even mentioned. The smallest particles considered were approximately 0.7 m in diameter (Holmes et al. 2009). Perhaps DU atoms may have entered the brain v...

Carbon nanotubes are tiny cage like structures with great potentials in biomedical engineering and sciences. However, their great emergence in bioscience applications is not risk free. In present report several known or possible risks and limitations of carbon nanotube material in biosciences and bioengineering are documented. Major breakthroughs of carbon nanotubes such as MRI buckyballs, comp...

Every physical regime is some sort of approximation of reality. One lesser-known realm that is the semiquantal regime, which may be used to describe systems with both classical and quantum subcomponents. In the present review, we discuss nonadiabatic dynamics in the semiquantal regime. Our primary concern is electronic–nuclear coupling in polyatomic molecules, but we discuss several other situa...

In this paper, I offer an inferential conception of computer simulations, emphasizing the role that simulations play as inferential devices to represent empirical phenomena. Three steps are involved in a simulation: an immersion step (from aspects of the empirical set up to the simulated model), a derivation step (that yields the relevant results), and an interpretation and correction step (tha...

The dispersion of nanoscale particles or domains in a polymer matrix can provide nonlinear enhancement of the material properties and produce novel nanostructured materials with unique and controllable properties. Our group is currently examining systems that will provide an understanding of how manipulation and control of the structure of polymeric components can be utilized to efficiently and...