Reaching Grades 4-9

Making a Difference



Present and Past

The bottom-up approach

Linking research and education


Research Work

My group uses a theory-guided computational approach to get insight into critical areas in Nano/Bio- technology for energy applications, particularly related to:

  Fuel oxidation in chemical and bio-chemical fuel cells

Fischer-Tropsch reactions for fuel production

  Catalysts for NOx and O2 gas exhaust sensors


Daniela S. Mainardi

Thomas C. & Nelda M. Jeffery Associate Professor and Chair

The Mainardi Group

Our computational Nano/Bio molecular modeling laboratory aims to understand the kinetics and thermodynamics of catalytic processes for energy and environmental applications.


We will collaborate with other researchers in the field to accomplish our goals.


We will stimulate the student discovery process and the excitement of research.


Mission and Vision


In the News

Computers & Structures, 122: 164–177 (2013)

Kupwade-Patil K., Soto F., Kunjumon A., Allouche E.N., and Mainardi D.S.


Multi-scale Modeling and Experimental Investigations of Geopolymeric Gels at Elevated Temperatures

Quantum Chemical Modeling of Methanol Oxidation Mechanisms by Methanol Dehydrogenase Enzyme: Effect of Substitution of Calcium by Barium in the Active Site

J. Phys. Chem. A, 114 (4): 1887–1896 (2010)

N.B. Idupulapati and D.S. Mainardi


Our Latest Scientific Articles

In Search of the Active Site of pMMO Enzyme: Partnership between a K-12 Teacher, a Graduate K-12 Teaching Fellow, and a Research Mentor.

CEE, 43(4): 273-278 (2009)

K.K. Bearden, T. Culligan and D.S. Mainardi


Our Latest Education Articles

Kinetics of Hydrogen Desorption in NaAlH4 and Ti-Containing NaAlH4

J. Phys. Chem. C, 114 (17): 8026–8031 (2010)

G.K.P. Dathara and D.S. Mainardi