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1

Structural, electronic, and bonding properties of liquid water from first principles

Silvestrelli, Pier Luigi, Parrinello, Michele

Journal:

The Journal of Chemical Physics

Year:

1999

Language:

english

File:

PDF, 373 KB

english, 1999

2

van der Waals-Corrected Ab Initio Study of Water Ice–Graphite Interaction

Ambrosetti, Alberto, Ancilotto, Francesco, Silvestrelli, Pier Luigi

Journal:

The Journal of Physical Chemistry C

Year:

2013

Language:

english

File:

PDF, 1.38 MB

english, 2013

3

Compton scattering and the character of the hydrogen bond in ice I[sub h]

Romero, Aldo H., Silvestrelli, Pier Luigi, Parrinello, Michele

Journal:

The Journal of Chemical Physics

Year:

2001

Language:

english

File:

PDF, 660 KB

english, 2001

4

Hydrogen bonding characterization in water and small molecules

Silvestrelli, Pier Luigi

Journal:

The Journal of Chemical Physics

Year:

2017

Language:

english

File:

PDF, 17.75 MB

english, 2017

5

Hidden by graphene – Towards effective screening of interface van der Waals interactions via monolayer coating

Ambrosetti, Alberto, Silvestrelli, Pier Luigi

Journal:

Year:

2018

Language:

english

File:

PDF, 1.17 MB

english, 2018

6

Liquid-glass transition in monoatomic vanadium: A first-principles study

Silvestrelli, Pier Luigi, Ambrosetti, Alberto

Journal:

Physical Review B

Year:

2019

Language:

english

File:

PDF, 693 KB

english, 2019

7

Trends in the Change in Graphene Conductivity upon Gas Adsorption: The Relevance of Orbital Distortion

Ambrosetti, Alberto, Silvestrelli, Pier Luigi

Journal:

The Journal of Physical Chemistry Letters

Year:

2020

Language:

english

File:

PDF, 2.78 MB

english, 2020

8

Hydrophobic–Hydrophilic Interactions of Water with Alkanethiolate Chains from First-Principles Calculations

Pier Luigi Silvestrelli, Francesco Ancilotto, Flavio Toigo, Carlo Sbraccia, Takashi Ikeda, Mauro Boero

Journal:

Year:

2005

Language:

english

File:

PDF, 140 KB

english, 2005

9

Finite-temperature exchange-correlation functional in an ab initio molecular dynamics code

Gérald Faussurier, Pier Luigi Silvestrelli, Christophe Blancard

Journal:

High Energy Density Physics

Year:

2009

Language:

english

File:

PDF, 215 KB

english, 2009

10

First-principle molecular dynamics study of bond disruption and formation in SiO2 upon irradiation

Mauro Boero, Atsushi Oshiyama, Pier Luigi Silvestrelli, Kouichi Murakami

Journal:

Physica B: Condensed Matter

Year:

2006

Language:

english

File:

PDF, 288 KB

english, 2006

11

Improvement in hydrogen bond description using van der Waals-corrected DFT: The case of small water clusters

Pier Luigi Silvestrelli

Journal:

Chemical Physics Letters

Year:

2009

Language:

english

File:

PDF, 233 KB

english, 2009

12

Adsorption of ethanol on Si(1 0 0) from first principles calculations

Pier Luigi Silvestrelli

Journal:

Surface Science

Year:

2004

Language:

english

File:

PDF, 422 KB

english, 2004

13

Proton-transfer reaction of toluene on Si(1 0 0) surface

Francesca Costanzo, Carlo Sbraccia, Pier Luigi Silvestrelli, Francesco Ancilotto

Journal:

Surface Science

Year:

2004

Language:

english

File:

PDF, 314 KB

english, 2004

14

Ab initio infrared spectrum of liquid water

Pier Luigi Silvestrelli, M. Bernasconi, Michele Parrinello

Journal:

Chemical Physics Letters

Year:

1997

Language:

english

File:

PDF, 332 KB

english, 1997

15

Maximally-localized Wannier functions for disordered systems: Application to amorphous silicon

Pier Luigi Silvestrelli, Nicola Marzari, David Vanderbilt, Michele Parrinello

Journal:

Solid State Communications

Year:

1998

Language:

english

File:

PDF, 546 KB

english, 1998

16

Modified XB potential for simulating interactions of organic molecules with Si surfaces

Carlo Sbraccia, Pier Luigi Silvestrelli, Francesco Ancilotto

Journal:

Surface Science

Year:

2002

Language:

english

File:

PDF, 231 KB

english, 2002

17

Dissociative chemisorption of methylsilane and methylchloride on the Si(1 0 0) surface from first principles

Pier Luigi Silvestrelli, Carlo Sbraccia, Aldo H Romero, Francesco Ancilotto

Journal:

Surface Science

Year:

2003

Language:

english

File:

PDF, 191 KB

english, 2003

18

Ab-initio study of the adsorption of acetylene on Si(001) surface

Olivia Pulci, Pier Luigi Silvestrelli, Maurizia Palummo, Francesco Ancilotto, Rodolfo Del Sole

Journal:

physica status solidi (c)

Year:

2003

Language:

english

File:

PDF, 107 KB

english, 2003

19

Surface Functionalization with Phosphazene Substrates. Part II. Theoretical and Experimental Investigations of the Interactions of Hexachlorocyclophosphazene with Hydroxylated Silicon-based Surfaces

Pier Luigi Silvestrelli, Mario Gleria, Roberto Milani, Angelo Boscolo Boscoletto

Journal:

Journal of Inorganic and Organometallic Polymers and Materials

Year:

2006

Language:

english

File:

PDF, 560 KB

english, 2006

20

Electronic and optical properties of acetylene and ethylene on Si(001)

Margherita Marsili, Olivia Pulci, Maurizia Palummo, Pier Luigi Silvestrelli, Rodolfo Del Sole

Journal:

Superlattices and Microstructures

Year:

2009

Language:

english

File:

PDF, 522 KB

english, 2009

21

Aqueous Solvation of Methane from First Principles

Rossato, Lorenzo, Rossetto, Francesco, Silvestrelli, Pier Luigi

Journal:

Journal of Physical Chemistry B

Year:

2012

Language:

english

File:

PDF, 292 KB

english, 2012

22

Free energy molecular dynamics simulations of pulsed-laser-irradiated SiO2: Si–Si bond formation in a matrix of SiO2

Boero, Mauro, Oshiyama, Atsushi, Silvestrelli, Pier Luigi, Murakami, Kouichi

Journal:

Applied Physics Letters

Year:

2005

Language:

english

File:

PDF, 411 KB

english, 2005

23

CO Oxidation on Pt(111): An Ab Initio Density Functional Theory Study

Alavi, Ali, Hu, Peijun, Deutsch, Thierry, Silvestrelli, Pier Luigi, Hutter, Jürg

Journal:

Physical Review Letters

Year:

1998

Language:

english

File:

PDF, 365 KB

english, 1998

24

Van der Waals interactions at surfaces by density functional theory using Wannier functions

Silvestrelli, Pier Luigi, Benyahia, Karima, Grubisic^, Sonja, Ancilotto, Francesco, Toigo, Flavio

Journal:

The Journal of Chemical Physics

Year:

2009

Language:

english

File:

PDF, 320 KB

english, 2009

25

On the Polarity of Buckminsterfullerene with a Water Molecule Inside

Ensing, Bernd, Costanzo, Francesca, Silvestrelli, Pier Luigi

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 1.73 MB

english, 2012

26

Are There Immobilized Water Molecules around Hydrophobic Groups? Aqueous Solvation of Methanol from First Principles

Silvestrelli, Pier Luigi

Journal:

Journal of Physical Chemistry B

Year:

2009

Language:

english

File:

PDF, 121 KB

english, 2009

27

Ab initio molecular dynamics simulation of laser melting of graphite

Silvestrelli, Pier Luigi, Parrinello, Michele

Journal:

Journal of Applied Physics

Year:

1998

Language:

english

File:

PDF, 403 KB

english, 1998

28

First-principles study of acetylene adsorption on Si(100): The end-bridge structure

Silvestrelli, Pier Luigi, Pulci, Olivia, Palummo, Maurizia, Del Sole, Rodolfo, Ancilotto, Francesco

Journal:

Physical Review B

Year:

2003

Language:

english

File:

PDF, 181 KB

english, 2003

29

Effective pair potentials using an ab initio variational approach

Faussurier, Gérald, Blancard, Christophe, Silvestrelli, Pier Luigi

Journal:

Physical Review B

Year:

2010

Language:

english

File:

PDF, 143 KB

english, 2010

30

Physisorption, Diffusion, and Chemisorption Pathways of H 2 Molecule on Graphene and on (2,2) Carbon Nanotube by First Principles Calculations

Costanzo, Francesca, Silvestrelli, Pier Luigi, Ancilotto, Francesco

Journal:

Journal of Chemical Theory and Computation

Year:

2012

Language:

english

File:

PDF, 2.10 MB

english, 2012

31

The initiation mechanisms for surface hydrosilylation with 1-alkenes

Lee, Michael V., Scipioni, Roberto, Boero, Mauro, Silvestrelli, Pier Luigi, Ariga, Katsuhiko

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 1.78 MB

english, 2011

32

Theoretical Study of Toluene Chemisorption on Si(100)

Costanzo, Francesca, Sbraccia, Carlo, Silvestrelli, Pier Luigi, Ancilotto, Francesco

Journal:

Journal of Physical Chemistry B

Year:

2003

Language:

english

File:

PDF, 89 KB

english, 2003

33

Van der Waals interactions in density functional theory by combining the quantum harmonic oscillator-model with localized Wannier functions

Silvestrelli, Pier Luigi

Journal:

The Journal of Chemical Physics

Year:

2013

Language:

english

File:

PDF, 405 KB

english, 2013

34

Water Molecule Dipole in the Gas and in the Liquid Phase

Silvestrelli, Pier Luigi, Parrinello, Michele

Journal:

Physical Review Letters

Year:

1999

Language:

english

File:

PDF, 121 KB

english, 1999

35

van der Waals Interactions in Density Functional Theory Using Wannier Functions

Silvestrelli, Pier Luigi

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 355 KB

english, 2009

36

The Thermally-Induced Bulk Polymerization of Hexachlorocyclotriphosphazene to Polydichlorophosphazene by First-Principles Simulations

Francesca Costanzo,Pier Luigi Silvestrelli…

Journal:

Journal of Inorganic and Organometallic Polymers and Materials

Year:

2013

Language:

english

File:

PDF, 654 KB

english, 2013

37

Lithium Adsorption on Graphite from Density Functional Theory Calculations

Valencia, Felipe, Romero, Aldo H., Ancilotto, Francesco, Silvestrelli, Pier Luigi

Journal:

Journal of Physical Chemistry B

Year:

2006

Language:

english

File:

PDF, 363 KB

english, 2006

38

Interaction of H 2 with a Double-Walled Armchair Nanotube by First-Principles Calculations

Costanzo, Francesca, Ensing, Bernd, Scipioni, Roberto, Ancilotto, Francesco, Silvestrelli, Pier Luigi

Journal:

The Journal of Physical Chemistry C

Year:

2014

Language:

english

File:

PDF, 2.68 MB

english, 2014

39

Structural, dynamical, electronic, and bonding properties of laser-heated silicon: An ab initio molecular-dynamics study

Silvestrelli, Pier Luigi, Alavi, Ali, Parrinello, Michele, Frenkel, Daan

Journal:

Physical Review B

Year:

1997

Language:

english

File:

PDF, 150 KB

english, 1997

40

Interfacial Water on Cl- and H-Terminated Si(111) Surfaces from First-Principles Calculations

Silvestrelli, Pier Luigi, Toigo, Flavio, Ancilotto, Francesco

Journal:

Journal of Physical Chemistry B

Year:

2006

Language:

english

File:

PDF, 369 KB

english, 2006

41

DFT Investigation of Oligothiophenes on a Si(001) Surface

Costanzo, Francesca, Venuti, Elisabetta, Della Valle, Raffaele Guido, Brillante, Aldo, Silvestrelli, Pier Luigi

Journal:

The Journal of Physical Chemistry C

Year:

2010

Language:

english

File:

PDF, 870 KB

english, 2010

42

Chemisorption of Barrelene on Si(100) from First Principles Calculations

Costanzo, Francesca, Silvestrelli, Pier Luigi, Ancilotto, Francesco

Journal:

Journal of Physical Chemistry B

Year:

2005

Language:

english

File:

PDF, 172 KB

english, 2005

43

van der Waals Effects in Interfacial Water on the Cl- and H-Terminated Si(111) Surfaces

Silvestrelli, Pier Luigi, Toigo, Flavio, Ancilotto, Francesco

Journal:

The Journal of Physical Chemistry C

Year:

2009

Language:

english

File:

PDF, 2.20 MB

english, 2009

44

Thermolubricity of gas monolayers on graphene

Pierno, Matteo, Bignardi, Luca, Righi, Maria Clelia, Bruschi, Lorenzo, Gottardi, Stefano, Stöhr, Meike, Ivashenko, Oleksii, Silvestrelli, Pier Luigi, Rudolf, Petra, Mistura, Giampaolo

Journal:

Year:

2014

Language:

english

File:

PDF, 894 KB

english, 2014

45

Adsorption of rare-gas atoms on Cu(111) and Pb(111) surfaces by van der Waals corrected density functional theory

Silvestrelli, Pier Luigi, Ambrosetti, Alberto, Grubisiĉ, Sonja, Ancilotto, Francesco

Journal:

Physical Review B

Year:

2012

Language:

english

File:

PDF, 474 KB

english, 2012

46

Gas Separation in Nanoporous Graphene from First Principle Calculations

Ambrosetti, Alberto, Silvestrelli, Pier Luigi

Journal:

The Journal of Physical Chemistry C

Year:

2014

Language:

english

File:

PDF, 1.65 MB

english, 2014

47

Electrical-conductivity calculation in ab initio simulations of metals:Application to liquid sodium

Silvestrelli, Pier Luigi, Alavi, Ali, Parrinello, Michele

Journal:

Physical Review B

Year:

1997

Language:

english

File:

PDF, 161 KB

english, 1997

48

No evidence of a metal-insulator transition in dense hot aluminum: A first-principles study

Silvestrelli, Pier Luigi

Journal:

Physical Review B

Year:

1999

Language:

english

File:

PDF, 90 KB

english, 1999

49

Acetylene on Si(100) from first principles: adsorption geometries, equilibrium coverages, and thermal decomposition

Silvestrelli, Pier Luigi, Toigo, Flavio, Ancilotto, Francesco

Journal:

The Journal of Chemical Physics

Year:

2001

Language:

english

File:

PDF, 351 KB

english, 2001

50

Adsorption of 3-pyrroline on Si(100) from first principles

Romero, Aldo H., Sbraccia, Carlo, Silvestrelli, Pier Luigi

Journal:

The Journal of Chemical Physics

Year:

2004

Language:

english

File:

PDF, 575 KB

english, 2004