Mark Eberhart

Prof. Mark Eberhart is a faculty member at the Colorado School of Mines in the Department of Chemistry and Geochemistry. He leads the Molecular Theory Group, focusing on theoretical approaches to materials science and chemistry.

His research centers on charge density structure-property relationships, leveraging extensions of Bader's Quantum Theory of Atoms in Molecules (QTAIM) to develop high-fidelity charge density descriptions. This work reveals new structural features in molecular and condensed phase systems, correlating them with material properties.

The group's efforts aim to create robust software tools for discovering novel charge density-based design principles. This aligns with broader interests in microstructure physics and alloy design, emphasizing computational methods in theoretical chemistry.