2014
- 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, 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
- S. Liu, S. Srinivasan, M. Grady, M. Soroush, and A. M. Rappe, "Backbiting and beta-scission reactions in free-radical polymerization of methyl acrylate", Int. J. Quantum Chem, 114, 345 (2014) PDF