University of South Carolina
301 Main St.
Columbia, SC 29208
Our primary research
interests are in the areas of nanomaterial science and heterogeneous
Our goal is to use computer simulations to obtain a deeper - molecular
understanding of key issues in these areas, such as the self-assembly
in catalyst synthesis, the structure of small metal clusters on
high-surface-area supports, and the structure-performance relationship
single-site heterogeneous catalysts. The goal of our research is to
the physical effects that must be considered for the design and
highly selective heterogeneous catalysts with a long lifetime. Due to
selectivity and activity of designed catalytic materials, chemical
can make better use of the world's limited resources and become more
advances in computer algorithms and the increasing availability of
computational resources, molecular modeling and simulation of large,
systems at the atomic level remains a challenge and is currently
relatively simple, well-defined materials. To enable simulations of
systems that accurately reflect experimental observations, continued
in modeling potential energy surfaces and statistical mechanical
necessary. While studying systems relevant for catalysis, we develop
and computational tools for the investigation of these complex chemical
systems. Our tool development efforts are at the interface between
chemistry, and physics, and are rooted in classical, statistical, and
mechanics with a special focus on novel multiscale methods.
- Ph. D., Hamburg University of Technology (2005)
- Diplom, Hamburg University of Technology (2000)
- "Adaptive partitioning in combined quantum
mechanical and molecular mechanical calculations of potential energy
functions for multiscale simulations," A. Heyden, H. Lin, and D. G.
Truhlar J. Phys. Chem. B, 111, 2231-2241 (2007).
- "Microkinetic modeling of nitrous oxide
decomposition on binuclear oxygen bridged iron sites in Fe-ZSM-5," N.
Hansen, A. Heyden, A. T. Bell, F. J. Keil, J. Catal., 248, 213-225
- "Nitrous oxide decomposition over Fe-ZSM-5 in
the presence of nitric oxide: A comprehensive DFT study," A. Heyden, N.
Hansen, A. T. Bell, F. J. Keil, J. Phys. Chem. B, 110, 17096-17114
- "On Finding Transition States in Chemical
Reactions: Comparison of modified dimer method and partitioned rational
function optimization method," A. Heyden, A. T. Bell, F. J. Keil, J.
Chem. Phys., 123, 224101-14 (2005).
- "Kinetic Modeling of Nitrous Oxide
Decomposition over Fe-ZSM-5 Based on Parameters obtained from
First-Principles Calculations," A. Heyden, A. T. Bell, F. J. Keil, J.
Catal., 233, 26-35 (2005).