P
Paolo Giannozzi
Researcher at University of Udine
Publications - 125
Citations - 56379
Paolo Giannozzi is an academic researcher from University of Udine. The author has contributed to research in topics: Ab initio & Density functional theory. The author has an hindex of 38, co-authored 122 publications receiving 44408 citations. Previous affiliations of Paolo Giannozzi include Nest Labs & École Polytechnique Fédérale de Lausanne.
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Carbonyl group generation on single-wall carbon nanotubes with nitric acid: A theoretical description
TL;DR: In this article, the initial steps of single-wall carbon nanotube (SWNT) oxidation in nitric acid were studied using a (6,6) supercell with a mono-vacancy defect and employing spin-polarized density functional theory.
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Theory of electronic states in lattices and superlattices
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Positional disorder in ammonia borane at ambient conditions
TL;DR: In this paper, the authors use an innovative simulation technique to show that rapid molecular rotations explain how a molecule with a three-fold rotational axis crystallizes at room temperature into a form with a four-fold symmetry about the same axis.
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Investigation of structural, electronic and magnetic properties of breathing metal─organic framework MIL-47(Mn): a first principles approach
Mohammad Reza Hosseini,Danny E. P. Vanpoucke,Paolo Giannozzi,Paolo Giannozzi,M. Berahman,Nasser L. Hadipour +5 more
TL;DR: In this article, the structural, electronic and magnetic properties of the MIL-47(Mn) metal-organic framework are investigated using first principles calculations, and it is shown that the large pore structure is the ground state of this material.
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Simulation study of Fermi level depinning in metal-MoS2 contacts
TL;DR: In this paper, the authors used density functional theory (DFT) to study the Fermi level de-pinning and Schottky barrier height in metal-MoS2 contacts.