P. Silvestrelli

发表

CO oxidation on Pt(111): An ab initio density functional theory study

Ali Alavi, Thierry Deutsch, Jürg Hutter, 1998 .

Maximally localized Wannier functions for simulations with supercells of general symmetry

Pier Luigi Silvestrelli, P. Silvestrelli, 1999 .

Water Molecule Dipole in the Gas and in the Liquid Phase

Michele Parrinello, M. Parrinello, Pier Luigi Silvestrelli, 1999 .

STRUCTURAL, DYNAMICAL, ELECTRONIC, AND BONDING PROPERTIES OF LASER-HEATED SILICON : AN AB INITIO MOLECULAR-DYNAMICS STUDY

Ali Alavi, Michele Parrinello, Daan Frenkel, 1997 .

Improving the Description of Interlayer Bonding in TiS2 by Density Functional Theory

A. Ambrosetti, P. Silvestrelli, M. Ricci, 2020, The Journal of Physical Chemistry C.

Including screening in van der Waals corrected density functional theory calculations: the case of atoms and small molecules physisorbed on graphene.

A. Ambrosetti, P. Silvestrelli, 2014, The Journal of chemical physics.

DFT Investigation of Oligothiophenes on a Si(001) Surface

E. Venuti, R. Valle, A. Brillante, 2010 .

Ab initio molecular dynamics simulation of laser melting of graphite

M. Parrinello, P. Silvestrelli, 1998 .

One-Step Approach to Quaternary (B, N, P, S)-Doped Hierarchical Porous Carbon Derived from Quercus Brantii for Highly Selective and Efficient Co2 Capture: A Combined Experimental and Extensive Dft Study

Z. Rouzitalab, D. M. Maklavany, A. Rashidi, 2022, SSRN Electronic Journal.

Quantum-Mechanically Enhanced Water Flow in Subnanometer Carbon Nanotubes

A. Ambrosetti, P. Silvestrelli, Giorgio Palermo, 2022, The Journal of Physical Chemistry C.

Prediction for Two Spatially Modulated Superfluids: $$^4\hbox {He}$$4He on Fluorographene and on Hexagonal BN

L. Reatto, M. Nava, F. Ancilotto, 2019, Journal of Low Temperature Physics.

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

Astronomy, D. Vanderbilt, N. Marzari, 1998, cond-mat/9804019.

Investigating the effect of PDA/KH550 dual functionalized h-BCN nanosheets and hybrided with ZnO on corrosion and fouling resistance of epoxy coating: experimental and DFT studies

J. Duan, A. Rashidi, P. Silvestrelli, 2022, Journal of Environmental Chemical Engineering.

Including screening in van der Waals corrected density functional theory calculations: the case of atoms and small molecules physisorbed on graphene.

A. Ambrosetti, P. Silvestrelli, 2014, The Journal of chemical physics.

Ab initio simulation of laser-induced transformations in fullerite

M. Bernasconi, G. Benedek, P. Silvestrelli, 2000 .

Lithium adsorption on graphite from density functional theory calculations.

A. Romero, F. Ancilotto, P. Silvestrelli, 2006, The journal of physical chemistry. B.

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

F. Toigo, F. Ancilotto, P. Silvestrelli, 2000, cond-mat/0011084.

Comment on “ Ab initio evidence for nonthermal characteristics in ultrafast laser melting”

Martin E. Garcia, P. Silvestrelli, T. Zier, 2019, Physical Review B.

Coalescence of C60 Molecules in Fullerite by Intense Femtosecond Laser Pulses: An Ab–Initio Simulation

M. Bernasconi, G. Benedek, P. Silvestrelli, 1999 .

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

F. Costanzo, A. Boscoletto, P. Silvestrelli, 2013, Journal of Inorganic and Organometallic Polymers and Materials.

Anti-corrosion and anti-fouling properties of ball-like GQDs hybrided MOFs functionalized with silane in waterborne epoxy-polydimethylsiloxane coatings: Experimental and theoretical studies

J. Duan, A. Rashidi, P. Silvestrelli, 2023, Applied Materials Today.

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

A. Ambrosetti, P. Silvestrelli, 2019, Physical Review B.

Electrical conductivity of warm expanded aluminum

C. Blancard, G. Faussurier, P. Renaudin, 2006 .

Electrical conductivity of warm expanded Al

C. Blancard, G. Faussurier, P. Renaudin, 2006 .

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

P. Silvestrelli, 1999 .

Experimental and Theoretical Studies toward Superior Anti-corrosive Nanocomposite Coatings of Aminosilane Wrapped Layer-by-Layer Graphene Oxide@MXene/Waterborne Epoxy.

J. Duan, B. Hou, A. Rashidi, 2022, ACS applied materials & interfaces.

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

Michele Parrinello, M. Parrinello, Pier Luigi Silvestrelli, 1999 .

Communication: Enhanced chemical reactivity of graphene on a Ni(111) substrate.

A. Ambrosetti, P. Silvestrelli, 2016, The Journal of chemical physics.

Structure, ionization potentials, dissociation channels and surface energy of sodium microclusters

F. Toigo, P. Silvestrelli, L. F. Donà dalle Rose, 1989 .

Beyond-dipole van der Waals contributions within the many-body dispersion framework

A. Ambrosetti, P. Silvestrelli, Dario Massa, 2021, Electronic Structure.

Many-body van der Waals interactions beyond the dipole approximation.

A. Ambrosetti, P. Silvestrelli, Dario Massa, 2021, The Journal of chemical physics.

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

A. Ambrosetti, P. Silvestrelli, 2018, Carbon.

Anomalous van der Waals-Casimir interactions on graphene: A concerted effect of temperature, retardation, and non-locality.

A. Ambrosetti, P. Silvestrelli, 2018, The Journal of chemical physics.

Evaluation of aluminum critical point using an ab initio variational approach

C. Blancard, G. Faussurier, P. Silvestrelli, 2009 .

Effective pair potentials using an ab initio variational approach

C. Blancard, G. Faussurier, P. Silvestrelli, 2010 .

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

C. Blancard, G. Faussurier, P. Silvestrelli, 2009 .

Hard-Sphere variational approach using anab initiomolecular dynamics code

C. Blancard, G. Faussurier, P. Silvestrelli, 2008 .

Van Der Waals-Corrected Density Functional Theory Simulation of Adsorption Processes on Noble-Metal Surfaces: Xe on Ag(111), Au(111), and Cu(111)

A. Ambrosetti, P. Silvestrelli, 2016, Journal of Low Temperature Physics.

van der Waals corrected DFT simulation of adsorption processes on transition-metal surfaces: Xe and graphene on Ni(111)

A. Ambrosetti, P. Silvestrelli, 2015, 1501.03732.

Characterization of blue-shifting hydrogen bonds in small complexes

P. Silvestrelli, 2018, Molecular Physics.

E' CENTERS IN SILICON DIOXIDE: FIRST-PRINCIPLES MOLECULAR DYNAMICS STUDIES

M. Boero, A. Oshiyama, P. Silvestrelli, 2004 .

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

R. Milani, A. Boscoletto, P. Silvestrelli, 2007 .

Dynamical Spin Properties of Confined Fermi and Bose Systems in the Presence of Spin–Orbit Coupling

L. Salasnich, A. Ambrosetti, P. Silvestrelli, 2016, 1603.09604.

Optical van-der-Waals forces in molecules: from electronic Bethe-Salpeter calculations to the many-body dispersion model

A. Tkatchenko, P. Umari, A. Ambrosetti, 2022, Nature communications.

The viscosity to entropy ratio: From string theory motivated bounds to warm dense matter transport

G. Faussurier, S. Libby, P. Silvestrelli, 2014 .

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

P. Silvestrelli, 2004 .

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

A. Romero, C. Sbraccia, P. Silvestrelli, 2004, The Journal of chemical physics.

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

O. Pulci, F. Ancilotto, P. Silvestrelli, 2003 .

Adsorption of methylchloride on Si(100) from first principles

A. Romero, F. Ancilotto, C. Sbraccia, 2003 .

Dissociative chemisorption of methylsilane on the Si(100) surface

F. Ancilotto, C. Sbraccia, P. Silvestrelli, 2002 .

Introduction to Maximally Localized Wannier Functions

A. Ambrosetti, P. Silvestrelli, 2016 .

Cohesive properties of noble metals by van der Waals-corrected density functional theory: Au, Ag, and Cu as case studies

A. Ambrosetti, P. Silvestrelli, 2016, 1603.08668.

Compton Anisotropy from Wannier Functions in the Case of Ice Ih

M. Parrinello, A. Romero, P. Silvestrelli, 2000 .

Diffusion quantum Monte Carlo study of argon dimer

A. Ambrosetti, P. Silvestrelli, 2021 .

Inclusion of Van der Waals Interactions in DFT using Wannier Functions without empirical parameters

A. Ambrosetti, P. Silvestrelli, 2020, EPJ Web of Conferences.

van der Waals interactions in DFT using Wannier functions without empirical parameters.

A. Ambrosetti, P. Silvestrelli, 2019, The Journal of chemical physics.

Hydrogen bonding characterization in water and small molecules.

P. Silvestrelli, 2017, The Journal of chemical physics.

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

Pier Luigi Silvestrelli, P. Silvestrelli, 2013, The Journal of chemical physics.

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

P. Silvestrelli, 2009 .

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

F. Toigo, F. Ancilotto, P. Silvestrelli, 2008, The Journal of chemical physics.

Physical adsorption at the nanoscale: Towards controllable scaling of the substrate-adsorbate van der Waals interaction

A. Tkatchenko, A. Ambrosetti, P. Silvestrelli, 2017, 1705.02910.

Physisorption, Diffusion, and Chemisorption Pathways of H2 Molecule on Graphene and on (2,2) Carbon Nanotube by First Principles Calculations.

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

Ab initio infrared spectrum of liquid water

M. Parrinello, M. Bernasconi, P. Silvestrelli, 1997 .

Compton scattering and the character of the hydrogen bond in ice Ih

M. Parrinello, A. Romero, P. Silvestrelli, 2001 .

First-Principles Study of Water Ice Adsorption on the Methyl-Terminated Si(111) Surface

F. Costanzo, A. Ambrosetti, P. Silvestrelli, 2011 .

Ab Initio Infrared Absorption Study of the Hydrogen-Bond Symmetrization in Ice

M. Parrinello, M. Bernasconi, P. Silvestrelli, 1998 .

PRESSURE-INDUCED FRUSTRATION AND DISORDER IN MG(OH)2 AND CA(OH)2

M. Parrinello, S. Raugei, P. Silvestrelli, 1999 .

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

M. Marsili, O. Pulci, P. Silvestrelli, 2009 .

Adsorption of small hydrocarbon molecules on Si surfaces: Ethylene on Si(001)

M. Marsili, O. Pluchery, O. Pulci, 2008 .

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

Carlo Sbraccia, F. Ancilotto, Pier Luigi Silvestrelli, 2002 .

Faraday-like Screening by Two-Dimensional Nanomaterials: A Scale-Dependent Tunable Effect.

A. Ambrosetti, P. Silvestrelli, 2019, The journal of physical chemistry letters.

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

M. Boero, A. Oshiyama, P. Silvestrelli, 2006 .

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

F. Ancilotto, A. Ambrosetti, P. Silvestrelli, 2011, 1112.5056.

The initiation mechanisms for surface hydrosilylation with 1-alkenes.

K. Ariga, M. Boero, R. Scipioni, 2011, Physical chemistry chemical physics : PCCP.

Amino-silane co-functionalized h-BN nanofibers with anti-corrosive function for epoxy coating

J. Duan, A. Rashidi, P. Silvestrelli, 2022, Reactive and Functional Polymers.

E′ Centers in α Quartz in the Absence of Oxygen Vacancies: A First-Principles Molecular-Dynamics Study

M. Boero, A. Oshiyama, P. Silvestrelli, 2003 .

Transport properties in liquids from first-principles: The case of liquid water and liquid argon.

P. Silvestrelli, 2023, The Journal of chemical physics.

Aqueous solvation of methane from first principles.

P. Silvestrelli, Francesco Rossetto, Lorenzo Rossato, 2012, The journal of physical chemistry. B.

Van der Waals interactions in density functional theory using Wannier functions.

Pier Luigi Silvestrelli, P. Silvestrelli, 2009, The journal of physical chemistry. A.

Van der Waals interactions in DFT made easy by Wannier functions.

Pier Luigi Silvestrelli, P. Silvestrelli, 2007, Physical review letters.

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

M. Parrinello, A. Alavi, P. Silvestrelli, 1997 .

Hydrophobic-hydrophilic interactions of water with alkanethiolate chains from first-principles calculations.

M. Boero, F. Toigo, F. Ancilotto, 2005, Chemphyschem : a European journal of chemical physics and physical chemistry.

Atomic Structure of Glassy GeTe4 as a Playground to Assess the Performances of Density Functional Schemes Accounting for Dispersion Forces.

M. Boero, C. Massobrio, A. Bouzid, 2020, The journal of physical chemistry. B.

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

F. Ancilotto, A. Ambrosetti, P. Silvestrelli, 2013 .

Multi-Treatments Based on Polydimethylsiloxane and Metal-Organic Framework Wrapped with Graphene Oxide for Achieving Long-Term Corrosion and Fouling Protection: Experimental and Density Functional Theory Aspects

J. Duan, A. Rashidi, X. Ji, 2023, SSRN Electronic Journal.

Erratum: Water Molecule Dipole in the Gas and in the Liquid Phase [Phys. Rev. Lett. 82, 3308 (1999)]

M. Parrinello, P. Silvestrelli, 1999 .

Gas Separation in Nanoporous Graphene from First Principle Calculations

Pier Luigi Silvestrelli, A. Ambrosetti, P. Silvestrelli, 2014 .

Toward Tunable CO Adsorption on Defected Graphene: The Chemical Role of Ni(111) and Cu(111) Substrates

A. Ambrosetti, P. Silvestrelli, 2017 .

Adsorption of Rare-Gas Atoms and Water on Graphite and Graphene by van der Waals-Corrected Density Functional Theory

A. Ambrosetti, P. Silvestrelli, 2011 .

Inclusion of screening effects in the van der Waals corrected DFT simulation of adsorption processes on metal surfaces

A. Ambrosetti, P. Silvestrelli, 2013 .

Repulsive atomic Fermi gas with Rashba spin-orbit coupling: A quantum Monte Carlo study

L. Mitas, F. Toigo, F. Pederiva, 2015 .

Are there immobilized water molecules around hydrophobic groups? Aqueous solvation of methanol from first principles.

P. Silvestrelli, 2009, Journal of Physical Chemistry B.

Optical van-der-Waals forces in molecules: from electronic Bethe-Salpeter calculations to the many-body dispersion model

A. Tkatchenko, P. Umari, A. Ambrosetti, 2022, Nature Communications.

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

M. Boero, A. Oshiyama, P. Silvestrelli, 2005 .

Thermolubricity of gas monolayers on graphene.

M. Righi, P. Rudolf, O. Ivashenko, 2013, Nanoscale.

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

P. Silvestrelli, 2013, The Journal of chemical physics.

Exact Sum-Rule Approach to Polarizability and Asymptotic van der Waals Functionals─Derivation of Exact Single-Particle Benchmarks.

J. Dobson, A. Ambrosetti, P. Silvestrelli, 2022, Journal of Physical Chemistry Letters.

Quantum-mechanical water-flow enhancement through a sub-nanometer carbon nanotube.

A. Ambrosetti, P. Silvestrelli, 2023, The Journal of chemical physics.

Superfluidity Meets the Solid State: Frictionless Mass Transport through a (5,5) Carbon Nanotube.

A. Ambrosetti, P. Silvestrelli, L. Salasnich, 2023, Physical review letters.

Unraveling the Structural and Electronic Properties at the WSe2–Graphene Interface for a Rational Design of van der Waals Heterostructures

A. Locatelli, T. Menteş, J. Avila, 2018 .

Localization versus inhomogeneous superfluidity: Submonolayer He4 on fluorographene, hexagonal boron nitride, and graphene

L. Reatto, F. Ancilotto, S. Moroni, 2021, 2103.12410.

Grand Canonical Monte Carlo study of argon adsorption in aluminium nanopores

A. Hernando, F. Toigo, F. Ancilotto, 2011 .

On the polarity of buckminsterfullerene with a water molecule inside.

B. Ensing, F. Costanzo, P. Silvestrelli, 2012, The journal of physical chemistry. A.