Tennessee Technological University

Nano- and bulk-silicon-based insertion anodes for lithium-ion secondary cells

The Signature Molecular Descriptor. 1. Using Extended Valence Sequences in QSAR and QSPR Studies

We present a new descriptor named signature based on extended valence sequence. The signature of an atom is a canonical representation of the atom's environment up to a predefin...

The Signature Molecular Descriptor. 2. Enumerating Molecules from Their Extended Valence Sequences

We present a new algorithm that enumerates molecular structures matching a predefined extended valence sequence or signature. The algorithm can construct molecular structures co...

Energies of atoms with nonspherical charge densities calculated with nonlocal density-functional theory

Calculations using nonlocal density-functional theory show that the total energies of atoms in states characterized by partially filled degenerate subshells are substantially lo...

Developing a methodology for an inverse quantitative structure-activity relationship using the signature molecular descriptor

Photoadaptation Alters the Ingestion Rate of <i>Paramecium bursaria,</i> a Mixotrophic Ciliate

Bacteriovorous protozoa harboring symbiotic algae are abundant in aquatic ecosystems, yet despite a recent interest in protozoan bacterivory, the influence of light on their ing...