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Juan Peralta

​​​​​Photo of Juan PeraltaProfessor
Dow Science Complex 213
Personal Web Page
  • 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.
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 
  • V. Barone and J.E. Peralta, "Magnetic Boron Nitride Nanoribbons with Tunable Electronic Properties," Nano Letters (2008) DOI: 10.1021/nl080745j 
  • J. E. Peralta, G. E. Scuseria, and M. J. Frisch, "Noncollinear Magnetism in Density Functional Calculations," Phys. Rev. B 75, 125119 (2007). 
  • O. Hod, J. E. Peralta, and G. E. Scuseria, "First-Principles Electronic Transport Calculations in Finite Extended Systems: A Divide and Conquer Approach," J. Chem. Phys. 125, 114704 (2006). 
  • J. E. Peralta, J. Uddin, and G. E. Scuseria, "Scalar Relativistic All-Electron Density Functional Calculations on Periodic Systems," J. Chem. Phys. 122, 084108 (2005).
  • J. E. Peralta, V. Barone, G. E. Scuseria and R. H. Contreras, "Density Functional Theory Calculation of Indirect Nuclear Magnetic Resonance Spin-Spin Coupling Constants in C-70," J. Am. Chem. Soc. 126, 7428 (2005).
  • V. Barone, J. E. Peralta, and G. E. Scuseria, "Optical Transitions in Metallic Single-Walled Carbon Nanotubes," Nano Lett. 5, 1830 (2005).