NMR 3J(C1, H3) couplings in 1-X-bicyclo[1.1.1]pentanes. FPT-DFT and NBO studies of hyperconjugative interactions and heavy atom substituent effects. - Verónica Barone; Juan E. Peralta; Rubén H. Contreras (J. Comput. Chem., 2001)

Dispersion in the Mott insulator UO2: A comparison of photoemission spectroscopy and screened hybrid density functional theory. - Lindsay E. Roy; Tomasz Durakiewicz; Richard L. Martin 001; Juan E. Peralta; Gustavo E. Scuseria; Cliff G. Olson; John J. Joyce; Ela Guziewicz (J. Comput. Chem., 2008)

Interpretation and Automatic Generation of Fermi-Orbital Descriptors. - Sebastian Schwalbe; Kai Trepte; Lenz Fiedler; Alex I. Johnson; Jakob Kraus; Torsten Hahn; Juan E. Peralta; Koblar A. Jackson; Jens Kortus (J. Comput. Chem., 2019)

Analytic atomic gradients in the fermi-löwdin orbital self-interaction correction. - Kai Trepte; Sebastian Schwalbe; Torsten Hahn; Jens Kortus; Der-You Kao; Yoh Yamamoto; Tunna Baruah; Rajendra R. Zope; Kushantha P. K. Withanage; Juan E. Peralta; Koblar A. Jackson (J. Comput. Chem., 2019)