Selected Publications by the Rappe' Group:

The effective  continuum properties of a carbon sheet.
Heyliger, P.H.; Rappe', A. K.,  Ramireza,F.; Karspeck, J. Phys. Rev. B,
submitted. 

Mechanism of Chromyl Chloride Alkane Oxidation. Rappe', A. K.,
Jaworska M, J. Am. Chem. Soc. 125, ASAP (2003).

Mechanism of Chromyl Chloride Epoxidation. Rappe', A. K.,
Li, S. J. Am. Chem. Soc. 125, 11168 (2003).

Ab Initio Calculation of Nonbonded Interactions: Are We There Yet? 
Rappe' A. K.; Bernstein, E. R. J. Phys. Chem. 104, 6117-6128 (2000).

Modeling Metal Catalyzed Olefin Polymerization. Rappe', A. K.; 
Skiff, W. M.; Casewit, C. J. Chem. Rev. 200, 1435-1456 (2000).

LReO3 Epoxidizes, cis-Dihydroxylates, and Cleaves Alkenes as 
Well as Alkenylates Aldehydes: Towards an Understanding of Why. 
M. A. Pietsch, T. V. Russo, R. B. Murphy, R. L. Martin, and A. K. Rappe'. 
Organometallics, 17, 2716 (1998).

Pi-Stacking Interactions:  Alive and Well in Proteins. G. B. 
McGaughey, M. Gagne', A. K. Rappe'. J. Bio. Chem., 273, 15458 (1998).

RFF, Conceptual Development of a Full Periodic Table Force Field 
for Studying Reaction Potential Surfaces. A. K. Rappe', M. A. Pietsch, 
D. C. Wiser, J. R. Hart, L. M. Bormann, and W. M. Skiff. J. Molecular 
Engineering, 7, 385 (1997).

Evidence for a Ring Opening Preequilibrium in the Exchange 
Reactions of Diosmacyclobutanes, B. R. Bender, D. L. Ramage, J. R. 
Norton, D. C. Wiser, and A. K. Rappe'. J. Am. Chem. Soc., 119, 5628 (1997).

Calorimetric Determination of Differential Heats of Solutions for 
a Set of Diastereomeric Salt Pairs. Z. Buday, A. K. Rappe', and T. G. 
Lenz. Chirality, 9, 325 (1997).

Toward an Understanding of Zeolite Y as a Cracking Catalyst with 
the Use of Periodic Charge Equilibration. S. Ramachandran, T. G. Lenz, 
W. M. Skiff, and A. K. Rappe'. J. Phys. Chem. 100, 5898 (1996).

Pi-Stacking as a Control Element in Elastomeric Polypropylene 
formation. M. A. Pietsch and A. K. Rappe'. J. Am. Chem. Soc. 118, 
10908 (1996).

Measurement of the Pyroelectric Effect for a Diastereomeric Salt 
Pair. Z. Buday, A. K. Rappe', and T. G. Lenz. Chirality, submitted.

Vibrational Frequencies of Transition Metal Chloride and Oxo 
Compounds Using Effective Core Potential Analytic Second Derivatives. 
T. V. Russo, R. L. Martin, P. J. Hay, and A. K. Rappe'. J. Chem. Phys. 
102, 9315 (1995).

Predicted Structure Selectivity Trends: Substituted 
rac-(1,2ethylenebis(eta5-indenyl))Zr(IV) Catalysts. J. R. Hart and 
A. K. Rappe'. J. Am. Chem. Soc., 115, 6159 (1993).

Application of a Universal Force Field to Metallic Complexes. 
A. K. Rappe', K. S. Colwell, and C. J. Casewit. Inorg. Chem., 32, 3438 
(1993).

Theoretical Modeling of the Mechanism of Dioxygen Activation 
and Evolution by Tetranuclear Manganese complexes. D. M. Proserpio, 
A. K. Rappe', and S. M. Gorun. Inorg. Chim. Acta, 213, 319 (1993).

van der Waals Functional Forms for Molecular Simulations. J. R. 
Hart and A. K. Rappe'. J. Chem. Phys., 97, 1109 (1992).

UFF, a Rule-Based Full Periodic Table Force Field for Molecular 
Mechanics and Molecular Dynamics Simulations. A. K. Rappe', C. J. 
Casewit, K. S. Colwell, W. A. Goddard III, and W. M. Skiff. J. Am. 
Chem. Soc, 114, 10024 (1992).

Application of a Universal Force Field to Organic Molecules. C. J. 
Casewit, K. S. Colwell, and A. K. Rappe'. J. Am. Chem. Soc, 114, 10035 
(1992).

Application of a Universal Force Field to Main Group Compounds. 
C. J. Casewit, K. S. Colwell, and A. K. Rappe'. J. Am. Chem. Soc, 114, 
10046 (1992).

Sigma Bond Metathesis Reactions Involving Group 3 and 13 
Metals. Cl2MH plus H2 and Cl2MCH3 plus CH4, M=Al and Sc. A. K. 
Rappe' and T. H. Upton. J. Am. Chem. Soc., 114, 7507 (1992).

The Structure of Os(CO)4(C2H4), an Osmacyclopropane. B. R. 
Bender, J. R. Norton, M. M. Miller, O. P. Anderson, and 
A. K. Rappe'. Organometallics, 11, 3427 (1992).