356 citations · 1.2k across the 31 of their papers we have counts for
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Screening and antiscreening effects in endohedral nanotubes
Pier Luigi Silvestrelli, Matteo Tessarolo, Abdolvahab Seif +1
Recently we investigated from first principles screening properties in systems where small molecules, characterized by a finite electronic dipole moment, are encapsulated into diff…
Van der Waals Interactions in DFT using Wannier Functions without empirical parameters
Pier Luigi Silvestrelli, Alberto Ambrosetti
A new implementation is proposed for including van der Waals (vdW) interactions in Density Functional Theory (DFT) using the Maximally-Localized Wannier functions (MLWFs), which is…
Hydrogen bonding characterization in water and small molecules
Pier Luigi Silvestrelli
The prototypical Hydrogen bond in water dimer and Hydrogen bonds in the protonated water dimer, in other small molecules, in water cyclic clusters, and in ice, covering a wide rang…
Cohesive properties of noble metals by van der Waals-corrected Density Functional Theory
Alberto Ambrosetti, Pier Luigi Silvestrelli
The cohesive energy, equilibrium lattice constant, and bulk modulus of noble metals are computed by different van der Waals-corrected Density Functional Theory methods, including v…
van der Waals-corrected Density Functional Theory simulation of adsorption processes on noble-metal surfaces: Xe on Ag(111), Au(111), and Cu(111)
Pier Luigi Silvestrelli, Alberto Ambrosetti
The DFT/vdW-WF2s1 method based on the generation of localized Wannier functions, recently developed to include the van der Waals interactions in the Density Functional Theory and d…
Aqueous solvation of methane from first principles
Lorenzo Rossato, Francesco Rossetto, Pier Luigi Silvestrelli
Structural, dynamical, bonding, and electronic properties of water molecules around a soluted methane molecule are studied from first principles. The results are compatible with ex…