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- F. Ancilotto, Guido Chiarotti, Sandro Scandolo, Erio Tosatti
- Science
- 1997

Constant-pressure, first-principles molecular dynamic simulations were used to investigate the behavior of methane at high pressure and temperature. Contrary to the current interpretation ofâ€¦ (More)

- Felipe Valencia, Aldo H. Romero, F. Ancilotto, P. L. 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),â€¦ (More)

- C. Sbraccia, C. A. Pignedoli, +5 authors Carlo Maria Bertoni
- Computer Physics Communications
- 2005

The interaction between the acetylene molecule (C 2H2) and the Si(111)-(7 Ã—7) surface is studied with the combined use ab initio and empirical methods. Several possible chemisorption configurationsâ€¦ (More)

- Francesca Costanzo, P. L. Silvestrelli, F. Ancilotto
- Journal of chemical theory and computation
- 2012

We investigate the interaction of the H2 molecule with a graphene layer and with a small-radius carbon nanotube using ab initio density functional methods. H2 can interact with carbon materials likeâ€¦ (More)

- Francesca Costanzo, P. L. Silvestrelli, F. 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, barreleneâ€¦ (More)

- P. L. Silvestrelli, Karima Benyahia, Sonja GrubiÅ¡iÄ‡, F. Ancilotto, F. Toigo
- The Journal of chemical physics
- 2009

The method, recently developed to include van der Waals interactions in the density functional theory by using the maximally localized Wannier functions, is extended to the case of atoms andâ€¦ (More)

- P. L. Silvestrelli, F. Ancilotto, F. Toigo, C. Sbraccia, Takashi Ikeda, Mauro Boero
- Chemphyschem : a European journal of chemicalâ€¦
- 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 waterâ€¦ (More)

- P. L. Silvestrelli, F. Toigo, F. Ancilotto
- The journal of physical chemistry. B
- 2006

The properties of interfacial water on Cl- and H-terminated Si(111) surfaces are investigated using a first-principles approach and characterized by means of energetic analysis combined withâ€¦ (More)

- Junko Taniguchi, Akira Yamaguchi, +8 authors Yoshiaki Fukushima
- Physical review letters
- 2005

Heat capacity measurements have been made down to 5 mK for 3He fluid films adsorbed in one-dimensional (1D) nanometer-scale pores, 28 A in diameter, preplated with 4He of 1.47 atomic layers. At lowâ€¦ (More)

Formation of vortex rings around moving spherical objects in superfluid 4He at 0 K is modeled by time-dependent density functional theory. The simulations provide detailed information of theâ€¦ (More)