Recent Publications

Juan E. Peralta
(from 2003)

Link to Thomson ResearcherID
  • Magnetic Exchange Couplings from Noncollinear Spin Density Functional Perturbation Theory, J.E. Peralta and V. Barone, Submitted (2008).
  • Magnetic Boron Nitride Nanoribbons with Tunable Electronic Properties, V. Barone and J.E. Peralta, Nano Lett. (2008). (article)
  • Dispersion in the Mott Insulator UO2: A Comparison of Photoemission Spectroscopy and Screened Hybrid Density Functional Theory, L.E. Roy, T. Durakiewicz, R.L. Martin, J.E. Peralta, G.E. Scuseria, C.G. Olson, J.J. Joyce, and E. Guziewicz, J. Computat. Chem. (2008). (article)
  • Enhanced half-metallicity in edge-oxidized zigzag graphene nanoribbons, O. Hod, V. Barone, J.E. Peralta, and G.E. Scuseria, Nano Lett., 7, 2295 (2007). (arxiv article)
  • Noncollinear magnetism in density functional calculations, J.E. Peralta, G.E. Scuseria, and M.J. Frisch, Phys. Rev. B 75, 125119 (2007). (arxiv article)
  • Edge effects in finite elongated graphene nanoribbons, O. Hod, J.E. Peralta, and G.E. Scuseria, Phys. Rev. B 76, 233401 (2007). 2007).(arxiv article)
  • First-principles electronic transport calculations in finite extended systems: A divide and conquer approach, O. Hod, J.E. Peralta, and G.E. Scuseria, J. Chem. Phys. 125, 114704 (2006). (article)
  • Spin-orbit splittings and energy band gaps calculated with the Heyd-Scuseria-Ernzerhof screened hybrid functional, J.E. Peralta, J. Heyd, G.E. Scuseria, and R.L. Martin, Phys. Rev. B 74, 073101 (2006). (article)
  • Screened exchange hybrid density functional study of the work function of pristine and doped single-walled carbon nanotubes, V. Barone, J.E. Peralta, J. Uddin, and G.E. Scuseria, J. Chem. Phys. 124, 024709 (2006). (article)
  • Energy bandgaps and lattice parameters evaluated with the HSE screened hybrid functional, J. Heyd, J.E. Peralta, G.E. Scuseria, and R.L. Martin, J. Chem. Phys. 123, 174101 (2005). (article)
  • Optical Transitions in Metallic Single-Walled Carbon Nanotubes, V. Barone, J.E. Peralta, and G.E. Scuseria, Nano Lett. 5, 1830 (2005). (article)
  • Relativistic calculation of indirect NMR spin-spin couplings using the Douglas-Kroll-Hess approximation, J.I. Melo, M.C. Ruiz de Azua, J.E. Peralta, and G.E. Scuseria, J. Chem. Phys. 123, 204112 (2005). (article)
  • Density Functional Theory Study of Optical Transitions in Semiconducting Single-Walled Carbon Nanotubes, V. Barone, J.E. Peralta, M. Wert, J. Heyd, and G. E. Scuseria, Nano Lett. 5, 1621 (2005). (article)
  • All-electron Hybrid Density Functional Calculations on UFn and UCln (n=1-6), J.E. Peralta, E.R. Batista, G.E. Scuseria, and R.L. Martin, J. Chem. Theory Comput. 4, 616 (2005). (article)
  • Scalar relativistic all-electron density functional calculations on periodic systems, J.E. Peralta, J. Uddin, and G.E. Scuseria, J. Chem. Phys. 122, 084108 (2005). (article)
  • Prediction of Vicinal Proton-Proton Coupling Constants 3J(HH), E. Diez, J. Casanueva, J. San Fabian, A. Esteban, M.P. Galache, V. Barone, J.E. Peralta, and R.H. Contreras, Mol. Phys. 103, 1307 ( 2005).
  • Density Functional Theory Study of Bulk Platinum Monoxide, J. Uddin J.E. Peralta, and G.E. Scuseria, Phys. Rev. B 71, 155112 (2005). (article)
  • Assessment of Density Functionals for Predicting One-bond Carbon-Hydrogen NMR Spin-spin Coupling Constants, S.N. Maximoff, J.E. Peralta, V. Barone, and G.E. Scuseria, J. Chem. Theory Comput. 4, 541 (2005). (article)
  • Theoretical NMR nJ(13C,13C) scalar couplings as probes to study diamagnetic ring currents in fullerenes, R.H. Contreras, J.E. Peralta, V. Barone, and G. E. Scuseria, special issue of Adv. Quantum Chem. 48, 127 (2005). (pdf article )
  • Density Functional Investigations of the Properties and Thermochemistry of UF6 and UF5 Using Valence-Electron and All-Electron Approaches, E.R. Batista, R.L. Martin, P.J. Hay, J.E. Peralta, and G.E. Scuseria, J. Chem Phys. 121, 2144-2150 (2004). (article)
  • Relativistic All-electron Two-component Self-consistent Density Functional Calculations Including One-electron Scalar and Spin-orbit Effects, J.E. Peralta and G.E. Scuseria, J. Chem Phys. 120, 5875-5881 (2004). (article)
  •  Density Functional Theory Calculation of Indirect Nuclear Magnetic Resonance Spin-Spin Coupling Constants in C70, J.E. Peralta, V. Barone, G.E. Scuseria and R.H. Contreras, J. Am. Chem. Soc. 126, 7428-7429 (2004). (article)
  • Influence of Anomeric Effect on Geminal and Vicinal J(HH) NMR Couplings. An Experimental and DFT study, C.F. Tormena, R. Rittner, R.H. Contreras, and J.E. Peralta, J. Phys. Chem A 108, 7762-7768 (2004). (article)
  • Substituent Effects on Scalar 2J(19F,19F) and 3J(19F,19F) NMR Couplings: A Comparison of SOPPA and DFT Methods, V. Barone, P. Provasi, J.E. Peralta, J.P. Snyder, S.P.A. Sauer, and R.H. Contreras, J. Phys. Chem. A 107, 4748-4754 (2003). (article)
  • Advances in Theoretical and Physical Aspects of Spin-spin Coupling Constants, R.H. Contreras, V. Barone, J.C. Facelli, and J.E. Peralta, Annual Reports on NMR Spectroscopy Vol. 51 (2003), 167-260. (chapter)
  • Basis Set Dependence of NMR Spin-Spin Couplings in Density Functional Theory Calculations: First Row and Hydrogen Atoms, J.E. Peralta, G.E. Scuseria, J.R. Cheeseman, and M.J. Frisch, Chem. Phys. Lett. 375, 452-458 (2003). (article)