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

Hydrogen Storage on Graphene Sheet: Physisorption, Diffusion and Chemisorbed Pathways by First Principles Calculations / Magazynowanie Wodoru Na Arkuszu Grafenu: Analiza Ścieżek Fizykosorpcji, Dyfuzji I Chemisorpcji Metodą Obliczeń Ab Initio

(2015) F. Costanzo et al.   ARCHIVES OF METALLURGY AND MATERIALS

Long-range correlation energy calculated from coupled atomic response functions

(2014) Alberto Ambrosetti et al.   JOURNAL OF CHEMICAL PHYSICS

Hard Numbers for Large Molecules: Toward Exact Energetics for Supramolecular Systems

(2014) Alberto Ambrosetti et al.   Journal of Physical Chemistry Letters

Adsorption capacity of H2O, NH3, CO, and NO2 on the pristine graphene

(2013) Xianqing Lin 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

Interatomic methods for the dispersion energy derived from the adiabatic connection fluctuation-dissipation theorem

(2013) Alexandre Tkatchenko et al.   JOURNAL OF CHEMICAL PHYSICS

Seamless and Accurate Modeling of Organic Molecular Materials

(2013) Anthony M. Reilly et al.   Journal of Physical Chemistry Letters

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

Tkatchenko-Scheffler van der Waals correction method with and without self-consistent screening applied to solids

(2013) Tomáš Bučko et al.   PHYSICAL REVIEW B

Nonlocal van der Waals density functional made simple and efficient

(2013) Riccardo Sabatini et al.   PHYSICAL REVIEW B

Van der Waals interactions between hydrocarbon molecules and zeolites: Periodic calculations at different levels of theory, from density functional theory to the random phase approximation and Møller-Plesset perturbation theory

(2012) Florian Göltl et al.   JOURNAL OF CHEMICAL PHYSICS

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

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

First-Principles Modeling of Non-Covalent Interactions in Supramolecular Systems: The Role of Many-Body Effects

(2012) Alexandre Tkatchenko et al.   Journal of Chemical Theory and Computation

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

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

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

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

Accurate and Efficient Method for Many-Body van der Waals Interactions

(2012) Alexandre Tkatchenko et al.   PHYSICAL REVIEW LETTERS

Calculating dispersion interactions using maximally localized Wannier functions

(2011) Lampros Andrinopoulos et al.   JOURNAL OF CHEMICAL PHYSICS

Accurate Description of Argon and Water Adsorption on Surfaces of Graphene-Based Carbon Allotropes

(2011) Jiří Kysilka et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

A van der Waals density functional study of adenine on graphene: single-molecular adsorption and overlayer binding

(2011) Kristian Berland et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

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

(2011) Alexandre Tkatchenko et al.   MRS BULLETIN

On the physisorption of water on graphene: a CCSD(T) study

(2011) Elena Voloshina et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Adsorption and diffusion of water on graphene from first principles

(2011) Jie Ma et al.   PHYSICAL REVIEW B

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

Benchmark calculations of water–acene interaction energies: Extrapolation to the water–graphene limit and assessment of dispersion–corrected DFT methods

(2010) Glen R. Jenness et al.   PHYSICAL CHEMISTRY CHEMICAL 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

Graphene Visualizes the First Water Adlayers on Mica at Ambient Conditions

(2010) K. Xu et al.   SCIENCE

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

(2009) Pier Luigi Silvestrelli   CHEMICAL PHYSICS LETTERS

DFT/CCSD(T) Investigation of the Interaction of Molecular Hydrogen with Carbon Nanostructures

(2009) Miroslav Rubeš et al.   CHEMPHYSCHEM

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

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

Further analysis and comparative study of intermolecular interactions using dimers from the S22 database

(2009) Laszlo Fusti Molnar 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

A Systematic CCSD(T) Study of Long-Range and Noncovalent Interactions between Benzene and a Series of First- and Second-Row Hydrides and Rare Gas Atoms

(2009) Deborah L. Crittenden   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

DF-DFT-SAPT Investigation of the Interaction of a Water Molecule to Coronene and Dodecabenzocoronene: Implications for the Water−Graphite Interaction

(2009) Glen R. Jenness et al.   Journal of Physical Chemistry C

Structure and Stability of the Water−Graphite Complexes

(2009) Miroslav Rubeš et al.   Journal of Physical Chemistry C

Improving gas sensing properties of graphene by introducing dopants and defects: a first-principles study

(2009) Yong-Hui Zhang et al.   NANOTECHNOLOGY

Large-scale pattern growth of graphene films for stretchable transparent electrodes

(2009) Keun Soo Kim et al.   NATURE

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: Status and Prospects

(2009) A. K. Geim   SCIENCE

Investigation of the interaction of some astrobiological molecules with the surface of a graphite (0001) substrate. Application to the CO, HCN, H2O and H2CO molecules

(2009) Azzedine Lakhlifi 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

Van der Waals Interactions in DFT Made Easy by Wannier Functions

(2008) Pier Luigi Silvestrelli   PHYSICAL REVIEW LETTERS

Complete basis set limit ofAb initio binding energies and geometrical parameters for various typical types of complexes

(2007) Seung Kyu Min et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY