F
Francesco Mauri
Researcher at Sapienza University of Rome
Publications - 369
Citations - 83302
Francesco Mauri is an academic researcher from Sapienza University of Rome. The author has contributed to research in topics: Phonon & Graphene. The author has an hindex of 85, co-authored 352 publications receiving 69332 citations. Previous affiliations of Francesco Mauri include University of Texas at Arlington & University of California, Berkeley.
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Equilibrium magnesium isotope fractionation between aqueous Mg2+ and carbonate minerals: Insights from path integral molecular dynamics
Carlos Pinilla,Carlos Pinilla,Carlos Pinilla,Marc Blanchard,Etienne Balan,Suresh K. Natarajan,Rodolphe Vuilleumier,Francesco Mauri +7 more
TL;DR: In this paper, the authors present a systematic study to determine the reduced partition function ratio (β -factor) of aqueous Mg 2+ using several levels of theory within the simulations.
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Theoretical infrared absorption coefficient of OH groups in minerals
Etienne Balan,Keith Refson,Marc Blanchard,Simon Delattre,Michele Lazzeri,Jannick Ingrin,Francesco Mauri,Kate Wright,Bjoern Winkler +8 more
TL;DR: In this article, the integrated molar absorption coefficient of isolated and localized OH groups in selected minerals is theoretically investigated within the density functional theory framework, and the overall decrease in absorption coefficient is consistent with the experimental observations.
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Implementation of High Resolution 43Ca Solid State NMR Spectroscopy: Toward the Elucidation of Calcium Sites in Biological Materials
Danielle Laurencin,Christel Gervais,Alan Wong,Cristina Coelho,Francesco Mauri,Dominique Massiot,Mark E. Smith,Christian Bonhomme +7 more
TL;DR: This work demonstrates that by combining solid state NMR experiments, DFT calculations, and simulations, it will be possible to elucidate the electronic and coordination environment of calcium in many important and complex materials.
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Pressure and stress tensor of complex anharmonic crystals within the stochastic self-consistent harmonic approximation
TL;DR: In this article, the authors extended the applicability of the stochastic self-consistent harmonic approximation (SCHA) to complex crystals, i.e., systems in which symmetries do not fix the inner coordinates and require the optimization of both the lattice vectors and the atomic positions.
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Electronic and vibrational properties of TiSe 2 in the charge-density-wave phase from first principles
TL;DR: In this paper, the charge-density-wave phase was studied by using first-principles density functional theory calculations with the harmonic approximation for the electron-phonon coupling.