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Publications
13. "Tight Binding-Configuration
Interaction (TBCI): A Non-Iterative Approach to Incorporating
Electrostatics into Tight Binding," M. A. Iron, A.
Heyden, G. Staszewska, D. G. Truhlar, J. Chem. Theory Comp. 4, 804-818 (2008). PDF
12. "Conservative algorithm for an
adaptive change of resolution in mixed atomistic / coarse-grained
multiscale simulations," A. Heyden and D. G. Truhlar, J. Chem.
Theory Comp. 4, 217-221 (2008). PDF
11. "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). PDF
10. "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). PDF
9. "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). PDF
8. "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). PDF
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). PDF
6. "Efficient Methods for 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). PDF
5. "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). PDF
4. "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). PDF
3. "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. PDF
2. "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. Duren, and F. J. Keil, Chem.
Eng. Sci. 57,
2439-2448 (2002). PDF
1. "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).
