H
Helena M. Petrilli
Researcher at University of São Paulo
Publications - 92
Citations - 1359
Helena M. Petrilli is an academic researcher from University of São Paulo. The author has contributed to research in topics: Electric field gradient & Density functional theory. The author has an hindex of 17, co-authored 85 publications receiving 1164 citations. Previous affiliations of Helena M. Petrilli include Clausthal University of Technology.
Papers
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Electric-field-gradient calculations using the projector augmented wave method
TL;DR: In this paper, the first application of the projector augmented wave method to calculate electric-field gradients is presented, which is an all-electron electronic structure method that provides an accurate description of the wave function near the nucleus, and thus is well suited to the prediction of hyperfine parameters.
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Nitrogen binding to the FeMo-cofactor of nitrogenase.
TL;DR: Density functional calculations are presented to unravel the first steps of nitrogen fixation of nitrogenase, indicating that the Fe-Mo cage opens as dinitrogen binds to the cluster.
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Hyperfine interactions in silicon quantum dots
Lucy V. C. Assali,Helena M. Petrilli,Rodrigo B. Capaz,Belita Koiller,Xuedong Hu,S. Das Sarma +5 more
TL;DR: In this article, an all-electron calculation of the hyperfine parameters for conduction electrons in Si was presented, showing that all parameters scale linearly with the spin density at a $−29$Si site.
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Structural, Spectroscopic (NMR, IR, and Raman), and DFT Investigation of the Self-Assembled Nanostructure of Pravastatin-LDH (Layered Double Hydroxides) Systems
Vanessa R. R. Cunha,Philippe Alexandre Divina Petersen,Marcos Brown Gonçalves,Helena M. Petrilli,Christine Taviot-Guého,Christine Taviot-Guého,Fabrice Leroux,Fabrice Leroux,Marcia L. A. Temperini,Vera R. L. Constantino +9 more
TL;DR: In this paper, a set of physical chemical techniques, including X-ray diffraction (XRD), mass coupled thermal analyses, vibrational infrared and Raman spectroscopies, and solid-state 13C nuclear magnetic resonance (NMR), were used to characterize the double hydroxide (LDH)-Pravastatin mixture.
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Ab-initio calculations of the formation energies of BCC-based superlattices in the FeAl system
TL;DR: In this article, the total energy of A2 iron and aluminum, B2 (FeAl), B32 (FeAnt), B2(FeAl) and D0 3 (Fe 3 Al and FeAl 3 ) compounds were calculated in the frame of density functional theory (DFT) using the Full Potential - Linear Augmented Plane Wave method.