B.A. Chemistry and Physics, Summa Cum Laude, Harvard University (1986) ONR Graduate Fellow, Massachusetts Institute of Technology (1986-1989) JSEP Graduate Fellow, Massachusetts Institute of Technology (1990-1992) Ph. D. Physics and Chemistry, Massachusetts Institute of Technology (1992) IBM Postdoctoral Fellow, University of California at Berkeley (1992-1994) Assistant Professor of Chemistry, University of Pennsylvania (1994-2000) Associate Professor of Chemistry, University of Pennsylvania (2000-2006) Professor of Chemistry, University of Pennsylvania (2006-present) NSF CAREER Award (1997-2001) Alfred P. Sloan Foundation Fellow (1998-2000) Dreyfus Teacher-Scholar Award (1999-2004)

Chemical Physics and Physical Chemistry/Theory Simulation and Modeling

My research group creates and uses new theoretical and computational approaches to study complex systems in materials science, condensed-matter physics, and physical chemistry.

We look for new phenomena that occur when different components are brought together. For example, we examine molecules adsorbing on metal surfaces, in order to understand the effect of surface composition and structure on preferred adsorption sites, dissociation pathways, and vibrational dynamics. We also study how the compositions of oxide solid solutions lead to Angstrom-scale chemical structure, nanometer scale structural disorder, and long-range ferroelectric and piezoelectric properties. These studies find real-world applications in catalysis, corrosion, SONAR, fuel cells and other important technologies. Whenever possible, we model systems analytically, in order to extract general principles and simple pictures from complex systems. We recently derived general expressions for the vibrational lifetimes of molecules on surfaces, revealing the dependence of lifetime on molecular coverage and arrangement. Our recent exploration of quantum stress fields has helped to link chemical and mechanical effects in materials.

We are constantly developing methods for computing new properties, and for making quantum-mechanical calculations more accurate and more efficient. We tailor computational algorithms to maximize performance on modern computing platforms such as Beowulf clusters. Wherever possible, we also model systems analytically, in order to extract general principles and simple pictures from complex systems. This combination of theoretical and computational tools enables us to identify new phenomena in complex systems, like multicenter bonds between methyl radicals and the rhodium surface. ( See figure below )

J. M. P. Martirez , S. Kim , E. H. Morales B. T. Diroll, M. Cargnello, T. R. Gordon ,C. B. Murray , D. A. Bonnell , and A. M. Rappe, "Synergistic Oxygen Evolving Activity of a TiO2 Rich Reconstructed SrTiO3 (001) Surface" J. Am. Chem. Soc. 137, 2939 (2015) PDF S. Liu, F. Zheng, N. Z. Koocher, H. Takenaka, F. Wang, and A. M. Rappe, "Ferroelectric Domain Wall Induced Band Gap Reduction and Charge Separation in Organometal Halide Perovskite" J. Phys. Chem. Lett. 6, 693 (2015) PDF N. Moghadam, S. Liu, S. Srinivasan, M. C. Grady, A. M. Rappe, and M. Soroush, "Theoretical Study of Intermolecular Chain Transfer to Polymer Reactions of Alkyl Acrylates" Ind. Eng. Chem. Res. ASAP (2015) PDF C. Baeumer, D. Saldana-Greco, J. M. P. Martirez, A. M. Rappe, M. Shim, and L. W. Martin, "Ferroelectrically driven spatial carrier density modulation in graphene" Nat. Commun. 6:6136 (2015) PDF F. Zheng, H. Takenaka, F. Wang, N. Z. Koocher, and A. M. Rappe, "First-principles calculations of the bulk photovoltaic effect in CH3NH3PbI3 and CH3NH3PbI3-xClx" J. Phys. Chem. Lett. 6, 31 (2015) PDF R. Xu, S. Liu, I. Grinberg, J. Karthik, A. R. Damodaran, A. M. Rappe, and L. W. Martin,"Ferroelectric Polarization Reversal via Successive Ferroelastic transitions" Nat. Mater. 14, 79 (2015) PDF J. A. Brehm, S. M. Young, F. Zheng, and A. M. Rappe, "First-principles calculation of the bulk photovoltaic effect in the polar compounds LiAsS2, LiAsSe2, and NaAsSe2", J. Chem. Phys. 141, 204704 (2014) PDF W. A. Saidi, J. M. P. Martirez, and A. M. Rappe, "Strong Reciprocal Interaction between Polarization and Surface Stoichiometry in Oxide Ferroelectrics" Nano Lett. 14, 6711 (2014) PDF H. Takenaka, I. Grinberg, Y. Shin, and A. M. Rappe, "Computational Studies of Lead-based Relaxor Ferroelectrics",Ferroelectrics 469, 1 (2014) PDF S. Liu, S. Srinivasan, J. Tao, M. C. Grady, M. Soroush, and A. M. Rappe, "Modeling Spin-Forbidden Monomer Self-Initiation Reactions in Spontaneous Free-Radical Polymerization of Acrylates and Methacrylates", J. Phys. Chem. A 118, 9310 (2014) PDF N. Moghadam, S. Srinivasan, M. C. Grady, A. M. Rappe, and M. Soroush, "Theoretical Study of Chain Transfer to Solvent Reactions of Alkyl Acrylates", J. Phys. Chem. A 118, 5474 (2014) PDF N. Z. Koocher, J. M. P. Martirez, and A. M. Rappe, "Theoretical Model of Oxidative Adsorption of Water on a Highly Reduced Reconstructed Oxide Surface", J. Phys. Chem. Lett. 5, 3408 (2014) PDF L. Jiang, I. Grinberg, F. Wang, S. M. Young, P. K. Davies, and A. M. Rappe, "Semiconducting Ferroelectric Perovskites with Intermediate Bands via B-site Bi5+ doping", Phys. Rev. B 90, 075153 (2014) PDF J. A. Brehm, J. W. Bennett, M. Rutenberg Schoenberg, I. Grinberg, and A. M. Rappe, "The Structural Diversity of ABS3 Compounds with d0 Electronic Configuration for the B-cation", J. Chem. Phys. 140, 224703 (2014) PDF L. Jiang, D. Saldana-Greco, J. T. Schick, and A. M. Rappe, "Enhanced charge ordering transition in doped CaFeO3 through steric templating", Phys. Rev. B 89, 235106 (2014) PDF F. Wang, I. Grinberg, and A. M. Rappe, "Semiconducting ferroelectric photovoltaics through Zn2+ doping into KNbO3 and polarization rotation", Phys. Rev. B 89, 235105 (2014) PDF J. A. Brehm, H. Takenaka, C. Lee, I. Grinberg, J. W. Bennett, M. Rutenberg Schoenberg, and A. M. Rappe, "Density Functional Theory Study of Hypothetical PbTiO3-based Oxysulfides", Phys. Rev. B 89, 195202 (2014) PDF J. T. Schick, L. Jiang, D. Saldana-Greco, and A. M. Rappe, "Coupling betwenn octahedral rotations and local polar displacements in WO3/ReO3 superlattices", Phys. Rev. B 89, 195304 (2014) PDF E.H. Morales, J. M. P. Martirez, W. A. Saidi, A. M. Rappe, and D. A. Bonnell "Coexisting surface phases and coherent one-dimensional interfaces on BaTiO3(001)", ACSNano 8, 4465 (2014) PDF F. Wang, I. Grinberg,and A. M. Rappe, "Band gap engineering strategy via polarization rotation in perovskite ferroelectrics", Appl. Phys. Lett. 104, 152903 (2014)PDF J. Shi, I. Grinberg, X. Wang, and A. M. Rappe, "Atomic sublattice decomposition of piezoelectric response in tetragonal PbTiO3, BaTiO3, and KNbO3", Phys. Rev. B 89, 094105 (2014) PDF J. Tao, and A. M. Rappe, "Physical adsorption: theory of Van der Waals interactions between particles and clean surfaces", Phys. Rev. Lett. 112, 106101 (2014) PDF

J. A. Steinberg, S. M. Young, S. Zaheer, C. L. Kane, E. J. Mele, A. M. Rappe, "Bulk dirac points in distorted spinels", Phys. Rev. Lett. 112, 036403 (2014) PDF