Louisiana Tech University, A Member of the University of Louisiana System © 2013
Louisiana Tech University
Present and Past
The bottom-up approach
Linking research and education
Welcome to the
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
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.
Teachers participated in the LA-SiGMA RET program in summer 2013... >>
Undergraduate research student wins first place in 2013.. >>
Mainardi receives AIChE Excellence and Service Award in 2013... >>
PhD receives a fellowship to conduct research in India in Summer 2013... >>
Mainardi wins NSF CAREER Award in 2005... >>
Mainardi travels to India as part of a US delegation in December 2010... >>
Read More Alumni
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
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
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
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