



Louisiana network
The bottom-
Linking research and education




Ongoing
Research Work
My group uses a theory-
Hydrogen storage materials for on-
Biocatalysts for methane and methanol oxidation

Daniela S. Mainardi
Program Chair of Chemical Engineering
Thomas C. & Nelda M. Jeffery Associate Professor
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.




J. Phys. Chem. C, 114 (17): 8026–8031 (2010)
G.K.P. Dathara and D.S. Mainardi
Quantum Chemical Modeling of Methanol Oxidation Mechanisms by Methanol Dehydrogenase Enzyme: Effect of Substitution of Calcium by Barium in the Active Site
Quantum Chemical Modeling of Methanol Oxidation Mechanisms by Methanol Dehydrogenase Enzyme: Effect of Substitution of Calcium by Barium in the Active Site
Modeling and Simulation of Electromutagenic Processes for Multiscale Modification of Concrete
JSCI, 7(2): 69-
J. Kanno, N. Richardson, J. Phillips, K. Kupwade-
J. Phys. Chem. A, 114 (4): 1887–1896 (2010)
N.B. Idupulapati and D.S. Mainardi

In Search of the Active Site of pMMO Enzyme: Partnership between a K-
CEE, 43(4): 273-
K.K. Bearden, T. Culligan and D.S. Mainardi
