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Juan Peralta

Juan Peralta

Assistant Professor

Dow Science Complex 213

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M.Sc., Physics, University of Buenos Aires, 1997
Ph.D., Physics, University of Buenos Aires, 2002

Scuseria Group, Department of Chemistry, Rice University, 2002-2007

Research Fields

  • Electronic structure of magnetic materials. We use and develop computational tools for the calculation of magnetic properties using density functional theory. Target properties include exchange parameters, magnetic anisotropy, NMR, etc.
  • Electronic properties of nanomaterials. We model the electronic structure of a variety of nanoscale materials with the goal of understanding and predicting their properties.
  • The goal of our research is the study of magnetic materials and electronic phenomena at the nanometer scale, using first-principles computational tools. These are challenging and growing fields in which theoretical predictions play a fundamental role. The ultimate purpose will be to develop and explore novel theoretical and computational methods and use them to gain chemical and physical insight into the properties of new materials, as well as to provide a guidance for future experiments.

Current Research Projects

  • Explore the use of transition metals other than the commonly employed iron, manganese, and vanadium, and study how the magnetic transition states of single-molecule magnets change upon chemical functionalization and structural deformations.
  • Analyze how the properties and stability of magnetic nanoparticles depend on particle size and geometry.
  • Characterization of the conductance of single molecules, aiming to use them as interconnects, transistors, or switches.

Selected Publications

  • J. J. Phillips, J. E. Peralta, and B. G. Janesko, “Magnetic exchange couplings evaluated with Rung 3.5 density functionals,” J. Chem. Phys. 134, 214101. (2011).
  • V. Barone, O. Hod, J. E. Peralta, and G. E. Scuseria, “Accurate prediction of the electronic properties of low-dimensional graphene derivatives using a screened hybrid density functional,” Acc. Chem. Res. 44, 269 (2011).
  • J. J. Phillips, M. A. Hudspeth, P. M. Browne Jr., and J. E. Peralta, “Basis Set Dependence of Atomic Spin Populations,” Chem. Phys. Lett. 495, 146-150 (2010).
  • J. E. Peralta and J. I. Melo, “Magnetic Exchange Couplings with Range-Separated Hybrid Density Functionals,” J. Chem. Theory Comput. 6, 1894 (2010).
  • J. J. Phillips and J. E. Peralta, “The role of range-separated Hartree-Fock exchange in the calculation of magnetic exchange couplings in transition metal complexes,” J. Chem. Phys. 134, 034108, (2011).

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