Andreas Heyden

Assistant Professor

II. Honors and Awards

• Minnesota Supercomputing Institute Research Scholarship (2006-2007)
• Council for the Lindau Nobel Laureate Meetings Participation Award (2006)
• Karl H. Ditze Award (2006)
• Ewald Wicke Foundation Travel Grant (2005)
• Charitable Trust of the German Industry Study Grant (1997-2000)
• German Academic Exchange Service Study Grant (1998-1999)

III. Fellowships and Memberships

• American Institute of Chemical Engineers
• American Chemical Society
• Computational Molecular Science and Engineering Forum
• Alumni Society of the Charitable Trust of the German Industry

IV. Publications

1. "Tight Binding-Configuration Interaction (TBCI): A Non-Iterative Approach to Incorporating Electrostatics into TIght Binding," M. A. Iron, A. Heyden, G. Staszewska, N. E. Schultz, T. J. Preston, D. G. Truhlar, submitted to J. Chem. Theory Comp.
2. “A conservative algorithm for an adaptive change of resolution in mixed atomistic / coarse-grained multiscale simulations,” A. Heyden and D. G. Truhlar, submitted to Phys. Rev. Lett.
3. "Microkinetic modeling of nitrous oxide decomposition on binuclear oxygen bridged iron sites in Fe-ZSM-5," N. Hansen, A. Heyden, A. T. Bell, and F. J. Keil, J. Catal. 248, 213-225 (2007).
4. "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).
5. "A reaction mechanism for the nitrous oxide decomposition on binuclear oxygen bridged iron sites in Fe-ZSM-5," N. Hansen, A. Heyden, A. T. Bell, and F. J. Keil, J. Phys. Chem. C 111, 2092-2101 (2007).
6. "Nitrous oxide decomposition over Fe-ZSM-5 in the presence of nitric oxide: A comprehensive DFT study," A. Heyden, N. Hansen, A. T. Bell, and F. J. Keil, J. Phys. Chem. B 110, 17096-17114 (2006).
7. "Advances in methods and algorithms in a modern quantum chemistry program package," Y. Shao, J. Kussman, A. T. Gilbert, D. P. O'Neill, T. Wang, J. M. Herbert, S. H. Chien, V. Rassolov, R. Adamson, E. F. C. Byrd, A. Dreuw, T. R. Furlani, S. Hirata, R. Z. Khalliulin, M. S. Lee, B. Peters, Y. M. Rhee, C. D. Sherrill, H. L. Woodcock, A. K. Chakraborty, A. Warshel, A. I. Krylov, L. F. Molnar, C. Ochsenfeld, L. V. Slipchenko, R. A. Distasio Jr., G. J. O. Beran, C. Y. Lin, A. Sodt, P. Maslen, B. Austin, H. Daschle, B. D. Dunietz, S. R. Gwaltney, C. P. Hsu, P. Klunzinger, W. Liang, E. I. Proynov, J. Ritchie, A. C. Simmonett, W. Zhang, D. M. Chipman, H. F. Schaefer III, P. M. W. Gill, Y. Jung, S. T. Brown, S. Levchenko, R. C. Lochan, N. A. Besley, T. Van Voorhis, R. Steele, P. Korambath, J. Baker, R. J. Doerksen, A. D. Dutoi, A. Heyden, F. J. Keil, G. Kedziora, A. Lee, N. Nair, P. Pieniazek, E. Rosta, J. E. Subotnik, A. T. Bell, W. Hehre, J. Kong, and M. Head-Gordon, Phys. Chem. Chem. Phys. 8, 3172-319 (2006).
8. "On Finding Transition States in Chemical Reactions: Comparison of modified dimer method and partitioned rational function optimization method," A. Heyden, A. T. Bell, and F. J. Keil, J. Chem. Phys. 123, 224101-14 (2005).
9. "Kinetic Modeling of Nitrous Oxide Decomposition over Fe-ZSM-5 Based on Parameters obtained from First-Principles Calculations," A. Heyden, A. T. Bell, and F. J. Keil, J. Catal. 233, 26-35 (2005).
10. "Comprehensive DFT Study of Nitrous Oxide Decomposition over Fe-ZSM-5," A. Heyden, B. Peters, A. T. Bell, and F. J. Keil, J. Phys. Chem. B 109, 1857-1873 (2005).
11. "A growing string method for determining transition states: Comparison to the nudged elastic band and string methods," B. Peters, A. Heyden, A. T. Bell, and A. Chakraborty, J. Chem. Phys. 120, 7877-7886, 2004.
12. "Study of molecular shape and non-ideality effects on mixture adsorption isotherms of small molecules in carbon nanotubes: A grand canonical Monte Carlo simulation study," A. Heyden, T. Düren, and F. J. Keil, Chem. Eng. Sci. 57, 2439-2448 (2002).
13. "Design of a Pressure Swing Adsorption Module based on Carbon Nanotubes as Adsorbent - A Molecular Modeling Approach," A. Heyden, T. Duren, M. Kolkowski, and F. J. Keil, Hung. J. Indust. Chem. 29, 95-104 (2001).