ABSTRACT: A novel and robust automated docking method that predicts the bound conformations of flexible ligands to macromolecular targets has been developed and tested, in combi...
A detailed analysis of the thermal expansion mechanism of graphite oxide to produce functionalized graphene sheets is provided. Exfoliation takes place when the decomposition ra...
Free-standing aligned carbon nanotubes have previously been grown above 700°C on mesoporous silica embedded with iron nanoparticles. Here, carbon nanotubes aligned over areas up...
Tailoring of porous materials involves not only chemical synthetic techniques for tailoring microscopic properties such as pore size, pore shape, pore connectivity, and pore sur...
Efficient use of a distributed memory parallel computer requires that the computational load be balanced across processors in a way that minimizes interprocessor communication. ...
State of the art Engineering and Science codes have grown in complexity dramatically over the last two decades. As a consequence application teams have adopted more sophisticate...
Two-temperature models are used to represent the physics of the interaction between atoms and electrons during thermal transients such as radiation damage, laser heating, and ca...