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

Modeling Adsorption and Reactions of Organic Molecules at Metal Surfaces

(2014) Wei Liu et al.   ACCOUNTS OF CHEMICAL RESEARCH

First-principles study for stability and binding mechanism of graphene/Ni(111) interface: Role of vdW interaction

(2014) Wei-Bing Zhang et al.   JOURNAL OF CHEMICAL PHYSICS

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

(2014) Pier Luigi Silvestrelli et al.   JOURNAL OF CHEMICAL PHYSICS

Atomic Scale Identification of Coexisting Graphene Structures on Ni(111)

(2014) Federico Bianchini et al.   Journal of Physical Chemistry Letters

Graphene/Ni(111) surface structure probed by low-energy electron diffraction, photoelectron diffraction, and first-principles calculations

(2014) D. E. Parreiras et al.   PHYSICAL REVIEW B

van der Waals density functional made accurate

(2014) Ikutaro Hamada   PHYSICAL REVIEW B

Spin-Dependent Electron Scattering at Graphene Edges on Ni(111)

(2014) A. Garcia-Lekue et al.   PHYSICAL REVIEW LETTERS

Accurate Ground-State Energies of Solids and Molecules from Time-Dependent Density-Functional Theory

(2014) Thomas Olsen et al.   PHYSICAL REVIEW LETTERS

Spin polarization study of graphene on the Ni(111) surface by density functional theory calculations with a semiempirical long-range dispersion correction

(2013) X. Sun et al.   JOURNAL OF APPLIED PHYSICS

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

(2013) Pier Luigi Silvestrelli   JOURNAL OF CHEMICAL PHYSICS

Density Functional Theoretical Study of Graphene on Transition-Metal Surfaces: The Role of Metal d-Band in the Potential-Energy Surface

(2013) Kenji Toyoda et al.   Journal of Physical Chemistry C

Electronic-structure modification of graphene on Ni(111) surface by the intercalation of a noble metal

(2013) Masayuki Hasegawa et al.   PHYSICAL REVIEW B

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

(2013) Pier Luigi Silvestrelli et al.   PHYSICAL REVIEW B

Equilibrium shape of graphene domains on Ni(111)

(2013) Meifang Li et al.   PHYSICAL REVIEW B

Random phase approximation applied to solids, molecules, and graphene-metal interfaces: From van der Waals to covalent bonding

(2013) Thomas Olsen et al.   PHYSICAL REVIEW B

Nonlocal van der Waals density functional made simple and efficient

(2013) Riccardo Sabatini et al.   PHYSICAL REVIEW B

Density Functionals that Recognize Covalent, Metallic, and Weak Bonds

(2013) Jianwei Sun et al.   PHYSICAL REVIEW LETTERS

Perspective: Advances and challenges in treating van der Waals dispersion forces in density functional theory

(2012) Jiří Klimeš et al.   JOURNAL OF CHEMICAL PHYSICS

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

(2012) Francesca Costanzo et al.   Journal of Chemical Theory and Computation

Random-phase approximation and its applications in computational chemistry and materials science

(2012) Xinguo Ren et al.   JOURNAL OF MATERIALS SCIENCE

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

(2012) Alberto Ambrosetti et al.   Journal of Physical Chemistry C

Bonding Mechanisms of Graphene on Metal Surfaces

(2012) Sergey M. Kozlov et al.   Journal of Physical Chemistry C

Graphene on metallic surfaces: problems and perspectives

(2012) Elena Voloshina et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Influence of the surface dipole layer and Pauli repulsion on band energies and doping in graphene adsorbed on metal surfaces

(2012) Julian Gebhardt et al.   PHYSICAL REVIEW B

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

(2012) Pier Luigi Silvestrelli et al.   PHYSICAL REVIEW B

Graphene on metal surfaces and its hydrogen adsorption: A meta-GGA functional study

(2012) Mie Andersen et al.   PHYSICAL REVIEW B

van der Waals interactions in density functional theory using Wannier functions: ImprovedC6andC3coefficients by a different approach

(2012) A. Ambrosetti et al.   PHYSICAL REVIEW B

Influence of water on the electronic structure of metal-supported graphene: Insights from van der Waals density functional theory

(2012) Xiao Li et al.   PHYSICAL REVIEW B

Adsorption of water on graphene: A van der Waals density functional study

(2012) Ikutaro Hamada   PHYSICAL REVIEW B

Benzene adsorbed on metals: Concerted effect of covalency and van der Waals bonding

(2012) Wei Liu et al.   PHYSICAL REVIEW B

Density-Functional Theory with Screened van der Waals Interactions for the Modeling of Hybrid Inorganic-Organic Systems

(2012) Victor G. Ruiz et al.   PHYSICAL REVIEW LETTERS

The surface science of graphene: Metal interfaces, CVD synthesis, nanoribbons, chemical modifications, and defects

(2012) Matthias Batzill   SURFACE SCIENCE REPORTS

First-principles calculations of Xe-adsorbed Pd(111) and Cu(111) surfaces with an empirical correction of van der Waals interactions

(2011) X. Sun et al.   JOURNAL OF APPLIED PHYSICS

C6H6/Au(111): Interface dipoles, band alignment, charging energy, and van der Waals interaction

(2011) E. Abad et al.   JOURNAL OF CHEMICAL PHYSICS

Graphene Spin-Valve Device Grown Epitaxially on the Ni(111) Substrate: A First Principles Study

(2011) Yeonchoo Cho et al.   Journal of Physical Chemistry C

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

(2011) A. Ambrosetti et al.   Journal of Physical Chemistry C

Graphene on Ni(111): Coexistence of Different Surface Structures

(2011) Wei Zhao et al.   Journal of Physical Chemistry Letters

Van der Waals Interactions Between Organic Adsorbates and at Organic/Inorganic Interfaces

(2011) Alexandre Tkatchenko et al.   MRS BULLETIN

Graphene on Ni(111): Strong interaction and weak adsorption

(2011) F. Mittendorfer et al.   PHYSICAL REVIEW B

Why Sliding Friction of Ne and Kr Monolayers Is So Different on the Pb(111) Surface

(2011) Y. N. Zhang et al.   PHYSICAL REVIEW LETTERS

In-situ observation of graphene growth on Ni(111)

(2011) Genki Odahara et al.   SURFACE SCIENCE

Observation of excited states of graphene on Ni(111) by secondary electron spectroscopy

(2010) P. Riccardi et al.   APPLIED PHYSICS LETTERS

Stabilization and Structure Calculations for Noncovalent Interactions in Extended Molecular Systems Based on Wave Function and Density Functional Theories

(2010) Kevin E. Riley et al.   CHEMICAL REVIEWS

X-ray absorption and magnetic circular dichroism of graphene/Ni(111)

(2010) Yu. S. Dedkov et al.   JOURNAL OF APPLIED PHYSICS

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

Graphene on Metallic Substrates: Suppression of the Kohn Anomalies in the Phonon Dispersion

(2010) Adrien Allard et al.   NANO LETTERS

Electronic and magnetic properties of the graphene–ferromagnet interface

(2010) Yu S Dedkov et al.   NEW JOURNAL OF PHYSICS

Graphene on metals: A van der Waals density functional study

(2010) M. Vanin et al.   PHYSICAL REVIEW B

Higher-accuracy van der Waals density functional

(2010) Kyuho Lee et al.   PHYSICAL REVIEW B

Comparative van der Waals density-functional study of graphene on metal surfaces

(2010) Ikutaro Hamada et al.   PHYSICAL REVIEW B

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

(2009) Pier Luigi Silvestrelli   CHEMICAL PHYSICS LETTERS

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

(2009) Pier Luigi Silvestrelli et al.   JOURNAL OF CHEMICAL PHYSICS

Effect of the exchange-correlation potential and of surface relaxation on the description of the H2O dissociation on Cu(111)

(2009) José L. C. Fajín et al.   JOURNAL OF CHEMICAL PHYSICS

van der Waals Interactions in Density Functional Theory Using Wannier Functions

(2009) Pier Luigi Silvestrelli   JOURNAL OF PHYSICAL CHEMISTRY A

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

(2009) Pier Luigi Silvestrelli et al.   Journal of Physical Chemistry C

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials

(2009) Paolo Giannozzi et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Dynamics of graphene growth on a metal surface: a time-dependent photoemission study

(2009) Alexander Grüneis et al.   NEW JOURNAL OF PHYSICS

Graphene on Pt(111): Growth and substrate interaction

(2009) Peter Sutter et al.   PHYSICAL REVIEW B

Accurate Bulk Properties from Approximate Many-Body Techniques

(2009) Judith Harl et al.   PHYSICAL REVIEW LETTERS

Efficient Implementation of a van der Waals Density Functional: Application to Double-Wall Carbon Nanotubes

(2009) Guillermo Román-Pérez et al.   PHYSICAL REVIEW LETTERS

Graphene on metal surfaces

(2009) J. Wintterlin et al.   SURFACE SCIENCE

Role and effective treatment of dispersive forces in materials: Polyethylene and graphite crystals as test cases

(2008) Vincenzo Barone et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Theoretical prediction of perfect spin filtering at interfaces between close-packed surfaces of Ni or Co and graphite or graphene

(2008) V. M. Karpan et al.   PHYSICAL REVIEW B

Trends in adsorption of noble gases He, Ne, Ar, Kr, and Xe onPd(111)(3×3)R30°: All-electron density-functional calculations

(2008) Juarez L. F. Da Silva et al.   PHYSICAL REVIEW B

Bridge structure for the graphene/Ni(111) system: A first principles study

(2008) Miguel Fuentes-Cabrera et al.   PHYSICAL REVIEW B

Van der Waals Interactions in DFT Made Easy by Wannier Functions

(2008) Pier Luigi Silvestrelli   PHYSICAL REVIEW LETTERS

Rashba Effect in the Graphene/Ni(111) System

(2008) Yu. S. Dedkov et al.   PHYSICAL REVIEW LETTERS

Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces

(2008) John P. Perdew et al.   PHYSICAL REVIEW LETTERS