51 citations · 174 across the 9 of their papers we have counts for
9 papers
Neighborhoods and Functionality in Metals
Malavikha Rajivmoorthy, Timothy R. Wilson, M. E. Eberhart
The fundamental construct of organic chemistry involves understanding molecular behavior through functional groups. Much of computational chemistry focuses on this very principle,…
Nearsightedness of Crystalline Materials and Intergranular Embrittlement
M. Rajivmoorthy, T. R. Wilson, M. E. Eberhart
Our quest to design materials often envisions as a first step the conceptual decomposition of a material into meaningful atomic scale neighborhoods. The performance of the monolith…
Observing the 3D chemical bond and its energy distribution in a projected space
Timothy R. Wilson, Malavikha Rajivmoorthy, Jordan Goss +2
Our curiosity-driven desire to "see" chemical bonds dates back at least one-hundred years, perhaps to antiquity. Sweeping improvements in the accuracy of measured and predicted ele…
The Quantum Theory of Atoms in Molecules in Condensed Charge Density Space
Timothy R Wilson, Mark E Eberhart
By leveraging the fundamental doctrine of The Quantum Theory of Atoms in Molecules---the partitioning of the electron charge density () into regions bounded by surfaces of zero…
Topological Catastrophe and Isostructural Phase Transition in Calcium
Travis E. Jones, Mark E. Eberhart, Dennis P. Clougherty
We predict a quantum phase transition in fcc Ca under hydrostatic pressure. Using density functional theory, we find at pressures below 80 kbar, the topology of the electron charge…
Electronic Selection Rules Controlling Dislocation Glide in bcc Metals
Travis E. Jones, Mark E. Eberhart, Dennis P. Clougherty +1
The validity of the structure-property relationships governing the deformation behavior of bcc metals was brought into question with recent {\it ab initio} density functional studi…