Mark E. Eberhart

Professor, Department of Chemistry

Contact

106 B Coolbaugh Hall
(303) 273 3726
Fax: (303) 273 3629
meberhar@mines.edu
Homepage

Labs and Research Centers

• Molecular Theory Group Website

Education

• BS – University of Colorado
• MS – University of Colorado
• PhD – Massachusetts Institute of Technology
• Postdoctoral Study – Massachusetts Institute of Technology

Full CV

Research Areas

Our ability to meet the challenges of the 21st century–the sustainable extraction of resources from the earth and environment–can often be met through the discovery of new and improved materials. For thousands of years new materials have been “stumbled upon” and materials were improved with trial and error experimentation–unreliable, slow, and costly processes all. If we are to meet the challenges of this century, we must find ways to design materials, much like we design buildings, bridges or circuits. In these examples the engineer starts with a set of performance criteria and work backwards to a structure that optimally satisfies these criteria. When it comes to designing materials, it will be necessary to create atomic, molecular and condensed phase structures with optimal properties. This is a very hard problem to solve. For though it is conceptually straightforward to use theoretical methods to calculate the properties of a given structure, how one determines which of an infinite number of possible structures will be, for example, the hardest, strongest, and lightest, is unknown. In the computational materials world this challenge is called the “inverse problem.”

Those working in my research group are using quantum mechanical methods in an attempt to understand the atomic origins of material properties, particularly mechanical properties (hardness, strength, ductility). It is my belief that with such an understanding it will be possible to solve the inverse problem.

Publications

• “Are Metals Made From Molecules?,” M.E. Eberhart, Structural Chemistry, , 1-9, 2017.
• “Using Computational Visualizations of the Charge Density To Guide First-Year Chemistry Students through the Chemical Bond” J. Miorelli, A. Caster, M. Eberhart, The Journal of Chemical Education, 94, 67-71, 2017.
• “Histone Deacetylase 8: Characterization of Physiological Divalent Metal Catalysis,” M. R. Nechay, N. M. Gallup, A. Morgenstern, Q. A. Smith, M. E. Eberhart, A. N. Alexandrova, Journal of Physical Chemistry B, 120, 5884–5895, 2016.
• “Predictive Methods for Computational Metalloenzyme Redesign – A Test Case with Carboxypeptidase A,” B. C. Valdez, A. Morgenstern, M. E. Eberhart, A. N. Alexandrova, Physical Chemistry Chemical Physics, 18, 31744-31756, 2016.
• “The Influence of Zero-Flux Surface Motion on Chemical Reactivity” A. Morgenstern, C. Morgenstern, J. Miorelli, T. Wilson, M. E. Eberhart, Physical Chemistry Chemical Physics, 91, 5638-5646, 2016.
• “Bond Dissociation Energies from the Topology of the Charge Density Using Gradient Bundle Analysis,” A. Morgenstern, M. Eberhart, Physica Scrip B, 91, 023012, 2016.
• “A Full Topological Analysis of Unstable and Metastable Bond Critical Points,”,” Jonathan Miorelli, Tim Wilson, Amanda Morgenstern, Travis Jones, and Mark E. Eberhart, ChemPhysChem, 16, 152-159, 2015.
• “In Search of an Intrinsic Chemical Bond,”Amanda Morgenstern, Tim Wilson, Jonathan Miorelli, Travis Jones,M.E. Eberhart Computational and Theoretical Chemistry, 1053, 31-37, 2015.