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- Lorenzo Rossato, Francesco Rossetto, Pier Luigi Silvestrelli
- The journal of physical chemistry. B
- 2012

Structural, dynamical, bonding, and electronic properties of water molecules around a soluted methane molecule are studied from first principles. The results are compatible with experiments and qualitatively support the conclusions of recent classical molecular dynamics simulations concerning the controversial issue on the presence of "immobilized" water… (More)

- Pier Luigi Silvestrelli
- Physical review letters
- 2008

Ubiquitous van der Waals interactions between atoms and molecules are important for many molecular and solid structures. These systems are often studied from first principles using the density functional theory (DFT). However, the commonly used DFT functionals fail to capture the essence of van der Waals effects. Most attempts to correct for this problem… (More)

- Felipe Valencia, Aldo H Romero, Francesco Ancilotto, Pier Luigi Silvestrelli
- The journal of physical chemistry. B
- 2006

The structural, energetic, and electronic properties of the Li/graphite system are studied through density functional theory (DFT) calculations using both the local spin density approximation (LSDA), and the gradient-corrected Perdew-Burke-Ernzerhof (PBE) approximation to the exchange-correlation energy. The calculations were performed using plane waves… (More)

- Bernd Ensing, Francesca Costanzo, Pier Luigi Silvestrelli
- The journal of physical chemistry. A
- 2012

Since the recent achievement of Kurotobi and Murata to capture a water molecule in a C(60) fullerene (Science 2011, 333, 613), there has been a debate about the properties of this H(2)O@C(60) complex. In particular, the polarity of the complex, which is thought to be underlying the easy separation of H(2)O@C(60) from the empty fullerene by HPLC, was… (More)

- Pier Luigi Silvestrelli, Alberto Ambrosetti
- The Journal of chemical physics
- 2014

The Density Functional Theory (DFT)/van der Waals-Quantum Harmonic Oscillator-Wannier function (vdW-QHO-WF) method, recently developed to include the vdW interactions in approximated DFT by combining the quantum harmonic oscillator model with the maximally localized Wannier function technique, is applied to the cases of atoms and small molecules (X=Ar, CO,… (More)

- Matteo Pierno, Luca Bignardi, +7 authors Giampaolo Mistura
- Nanoscale
- 2014

Nanofriction of Xe, Kr and N₂ monolayers deposited on graphene was explored with a quartz crystal microbalance (QCM) at temperatures between 25 and 50 K. Graphene was grown by chemical vapour deposition and transferred to the QCM electrodes with a polymer stamp. It was found to strongly adhere to the gold electrodes at temperatures as low as 5 K and at… (More)

- Pier Luigi Silvestrelli, Francesco Ancilotto, Flavio Toigo, Carlo Sbraccia, Takashi Ikeda, Mauro Boero
- Chemphyschem : a European journal of chemical…
- 2005

The interaction of water with alkanethiolate chains is studied from first principles. A detailed analysis is performed by optimizing the structure of small water clusters, one-dimensional water chains, and ordered and disordered thin water layers adsorbed on hydroxyl(OH)- and methyl(CH3)-terminated alkanethiol monolayers. The hydrophilic/hydrophobic… (More)

- Aldo H Romero, Carlo Sbraccia, Pier Luigi Silvestrelli
- The Journal of chemical physics
- 2004

The chemisorption of 3-pyrroline (C(4)H(7)N) on Si(100) is studied from first principles. Three different structures can be realized for which, depending on the temperature, the chemisorption process is facile (for two of them it is essentially barrierless); among these configurations the most favored one, from a thermodynamical point of view, is a… (More)

- Pier Luigi Silvestrelli
- The Journal of chemical physics
- 2009

We present a new scheme to include the van der Waals (vdW) interactions in approximated Density Functional Theory (DFT) by combining the quantum harmonic oscillator model with the maximally localized Wannier function technique. With respect to the recently developed DFT/vdW-WF2 method, also based on Wannier Functions, the new approach is more general, being… (More)

- Francesca Costanzo, Pier Luigi Silvestrelli, Francesco Ancilotto
- The journal of physical chemistry. B
- 2005

The chemisorption of C8H8 bicyclo[2.2.2]-2,5,7-octatriene (barrelene) on the Si(100) surface is studied from first principles calculations. We find that, in the most stable configuration, barrelene is bonded to Si(100) through four Si-C bonds, with the C-C bonds which are orthogonal to the underlying Si dimers. The chemisorption reaction responsible for… (More)