Many-body dispersion interactions for periodic systems based on maximally localized Wannier functions: Application to graphene/water systems

Structure and Dynamics of the Instantaneous Water/Vapor Interface Revisited by Path-Integral and Ab Initio Molecular Dynamics Simulations

(2015) Jan Kessler et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Evidence for the existence of Li2S2 clusters in lithium–sulfur batteries: ab initio Raman spectroscopy simulation

(2015) Pouya Partovi-Azar et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

van der Waals dispersion interactions in molecular materials: beyond pairwise additivity

(2015) Anthony M. Reilly et al.   Chemical Science

Self-consistent field theory based molecular dynamics with linear system-size scaling

(2014) Dorothee Richters et al.   JOURNAL OF CHEMICAL PHYSICS

Gas Separation in Nanoporous Graphene from First Principle Calculations

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

Second generation Car-Parrinello molecular dynamics

(2014) Thomas D. Kühne   Wiley Interdisciplinary Reviews-Computational Molecular Science

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

Exploring Adsorption of Water and Ions on Carbon Surfaces Using a Polarizable Force Field

(2013) Patric Schyman et al.   Journal of Physical Chemistry Letters

Wetting translucency of graphene

(2013) Chih-Jen Shih et al.   NATURE MATERIALS

Nonlocal van der Waals density functional made simple and efficient

(2013) Riccardo Sabatini et al.   PHYSICAL REVIEW B

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

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

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

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

Wetting transparency of graphene

(2012) Javad Rafiee et al.   NATURE MATERIALS

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

Interlayer binding energy of graphite: A mesoscopic determination from deformation

(2012) Ze Liu et al.   PHYSICAL REVIEW B

Breakdown in the Wetting Transparency of Graphene

(2012) Chih-Jen Shih et al.   PHYSICAL REVIEW LETTERS

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

(2012) Alexandre Tkatchenko et al.   PHYSICAL REVIEW LETTERS

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

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

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

Interplay between geometrical structure and electronic properties in rippled free-standing graphene

(2011) P. Partovi-Azar et al.   PHYSICAL REVIEW B

Adsorption and diffusion of water on graphene from first principles

(2011) Jie Ma et al.   PHYSICAL REVIEW B

Two- and three-body interatomic dispersion energy contributions to binding in molecules and solids

(2010) O. Anatole von Lilienfeld et al.   JOURNAL OF CHEMICAL PHYSICS

Nonlocal van der Waals density functional: The simpler the better

(2010) Oleg A. Vydrov et al.   JOURNAL OF CHEMICAL 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

New Insights into the Structure of the Vapor/Water Interface from Large-Scale First-Principles Simulations

(2010) Thomas D. Kühne et al.   Journal of Physical Chemistry Letters

Random phase approximation correlation energies with exact Kohn–Sham exchange

(2010) Andreas Heßelmann et al.   MOLECULAR PHYSICS

Two-Dimensional Phonon Transport in Supported Graphene

(2010) J. H. Seol et al.   SCIENCE

Strain-Induced Pseudo-Magnetic Fields Greater Than 300 Tesla in Graphene Nanobubbles

(2010) N. Levy et al.   SCIENCE

van der Waals Interactions in Density Functional Theory Using Wannier Functions

(2009) Pier Luigi Silvestrelli   JOURNAL OF PHYSICAL CHEMISTRY A

Structure and Stability of the Water−Graphite Complexes

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

Evidence for Strain-Induced Local Conductance Modulations in Single-Layer Graphene on SiO2

(2009) M. L. Teague et al.   NANO LETTERS

Controlled ripple texturing of suspended graphene and ultrathin graphite membranes

(2009) Wenzhong Bao et al.   Nature Nanotechnology

Energy gaps and a zero-field quantum Hall effect in graphene by strain engineering

(2009) F. Guinea et al.   Nature Physics

Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data

(2009) Alexandre Tkatchenko et al.   PHYSICAL REVIEW LETTERS

Graphene: Status and Prospects

(2009) A. K. Geim   SCIENCE

First-principles studies of water adsorption on graphene: The role of the substrate

(2008) Tim O. Wehling et al.   APPLIED PHYSICS LETTERS

An efficient and accurate decomposition of the Fermi operator

(2008) Michele Ceriotti et al.   JOURNAL OF CHEMICAL PHYSICS

Water Confined in Nanotubes and between Graphene Sheets:  A First Principle Study

(2008) Giancarlo Cicero et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Approaching ballistic transport in suspended graphene

(2008) Xu Du et al.   Nature Nanotechnology

Van der Waals Interactions in DFT Made Easy by Wannier Functions

(2008) Pier Luigi Silvestrelli   PHYSICAL REVIEW LETTERS

Measurement of the Elastic Properties and Intrinsic Strength of Monolayer Graphene

(2008) C. Lee et al.   SCIENCE