Communication: Water on hexagonal boron nitride from diffusion Monte Carlo

Water on BN doped benzene: A hard test for exchange-correlation functionals and the impact of exact exchange on weak binding

(2014) Yasmine S. Al-Hamdani et al.   JOURNAL OF CHEMICAL PHYSICS

Application of Diffusion Monte Carlo to Materials Dominated by van der Waals Interactions

(2014) Anouar Benali et al.   Journal of Chemical Theory and Computation

Friction of Water on Graphene and Hexagonal Boron Nitride from Ab Initio Methods: Very Different Slippage Despite Very Similar Interface Structures

(2014) Gabriele Tocci et al.   NANO LETTERS

Enthalpies and Entropies of Adsorption on Well-Defined Oxide Surfaces: Experimental Measurements

(2013) Charles T. Campbell et al.   CHEMICAL REVIEWS

Nano boron nitride flatland

(2013) Amir Pakdel et al.   CHEMICAL SOCIETY REVIEWS

Quantum Monte Carlo Methods Describe Noncovalent Interactions with Subchemical Accuracy

(2013) Matúš Dubecký et al.   Journal of Chemical Theory and Computation

What Is the Contact Angle of Water on Graphene?

(2013) Fereshte Taherian et al.   LANGMUIR

Giant osmotic energy conversion measured in a single transmembrane boron nitride nanotube

(2013) Alessandro Siria et al.   NATURE

Effect of airborne contaminants on the wettability of supported graphene and graphite

(2013) Zhiting Li et al.   NATURE MATERIALS

Quantum Monte Carlo applied to solids

(2013) Luke Shulenburger et al.   PHYSICAL REVIEW B

Porous boron nitride nanosheets for effective water cleaning

(2013) Weiwei Lei et al.   Nature Communications

Wetting and Interfacial Properties of Water Nanodroplets in Contact with Graphene and Monolayer Boron–Nitride Sheets

(2012) Hui Li et al.   ACS Nano

Perspective on density functional theory

(2012) Kieron Burke   JOURNAL OF CHEMICAL PHYSICS

A molecular perspective of water at metal interfaces

(2012) Javier Carrasco et al.   NATURE MATERIALS

Wetting transparency of graphene

(2012) Javad Rafiee et al.   NATURE MATERIALS

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

Boron Nitride Nanosheet Coatings with Controllable Water Repellency

(2011) Amir Pakdel et al.   ACS Nano

Binding of hydrogen on benzene, coronene, and graphene from quantum Monte Carlo calculations

(2011) Jie Ma et al.   JOURNAL OF CHEMICAL PHYSICS

Effect of the damping function in dispersion corrected density functional theory

(2011) Stefan Grimme et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Investigation of Boron Nitride Nanomesh Interacting with Water

(2011) Yun Ding 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

Adsorption and diffusion of water on graphene from first principles

(2011) Jie Ma et al.   PHYSICAL REVIEW B

Van der Waals density functionals applied to solids

(2011) Jiří Klimeš et al.   PHYSICAL REVIEW B

Wetting and prewetting of water on top of a single sheet of hexagonal boron nitride

(2011) M. C. Gordillo et al.   PHYSICAL REVIEW E

Wetting transition of water on graphite and boron-nitride surfaces: A molecular dynamics study

(2010) Ravi C. Dutta et al.   FLUID PHASE EQUILIBRIA

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

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

Higher-accuracy van der Waals density functional

(2010) Kyuho Lee et al.   PHYSICAL REVIEW B

The water-benzene interaction: Insight from electronic structure theories

(2009) Jie Ma et al.   JOURNAL OF CHEMICAL PHYSICS

Continuum variational and diffusion quantum Monte Carlo calculations

(2009) R J Needs et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

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

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

Ab initioCalculation of van der Waals Bonded Molecular Crystals

(2009) Deyu Lu et al.   PHYSICAL REVIEW LETTERS

Water adsorption and the wetting of metal surfaces

(2009) A. Hodgson et al.   SURFACE SCIENCE REPORTS

Structure and Dynamics of Water Confined in a Boron Nitride Nanotube

(2008) Chang Y. Won et al.   Journal of Physical Chemistry C

How strong is the bond between water and salt?

(2008) Bo Li et al.   SURFACE SCIENCE