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

Testing several recent van der Waals density functionals for layered structures

(2014) Torbjörn Björkman   JOURNAL OF CHEMICAL PHYSICS

Perspective: Fifty years of density-functional theory in chemical physics

(2014) Axel D. Becke   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

Zeroing in on ice

(2014) Ben Slater et al.   NATURE MATERIALS

van der Waals density functional made accurate

(2014) Ikutaro Hamada   PHYSICAL REVIEW B

Exchange functional that tests the robustness of the plasmon description of the van der Waals density functional

(2014) Kristian Berland et al.   PHYSICAL REVIEW B

Predicting crystal structures of organic compounds

(2013) Sarah L. Price   CHEMICAL SOCIETY REVIEWS

Energy benchmarks for water clusters and ice structures from an embedded many-body expansion

(2013) M. J. Gillan et al.   JOURNAL OF CHEMICAL PHYSICS

On the accuracy of van der Waals inclusive density-functional theory exchange-correlation functionals for ice at ambient and high pressures

(2013) Biswajit Santra et al.   JOURNAL OF CHEMICAL PHYSICS

The role of van der Waals forces in water adsorption on metals

(2013) Javier Carrasco et al.   JOURNAL OF CHEMICAL PHYSICS

Quantum Monte Carlo Methods Describe Noncovalent Interactions with Subchemical Accuracy

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

Comparing Counterpoise-Corrected, Uncorrected, and Averaged Binding Energies for Benchmarking Noncovalent Interactions

(2013) Lori A. Burns et al.   Journal of Chemical Theory and Computation

Benchmark Study of the Interaction Energy for an (H2O)16 Cluster: Quantum Monte Carlo and Complete Basis Set Limit MP2 Results

(2013) Fang-Fang Wang et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

In-plane heterostructures of graphene and hexagonal boron nitride with controlled domain sizes

(2013) Zheng Liu et al.   Nature Nanotechnology

Nonlocal van der Waals density functional made simple and efficient

(2013) Riccardo Sabatini et al.   PHYSICAL REVIEW B

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

Assessment of ten DFT methods in predicting structures of sheet silicates: Importance of dispersion corrections

(2012) Daniel Tunega 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

Perspective on density functional theory

(2012) Kieron Burke   JOURNAL OF CHEMICAL PHYSICS

How Critical Are the van der Waals Interactions in Polymer Crystals?

(2012) Chun-Sheng Liu et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Improved description of soft layered materials with van der Waals density functional theory

(2012) Gabriella Graziano et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Water-Gated Charge Doping of Graphene Induced by Mica Substrates

(2012) Jihye Shim et al.   NANO LETTERS

Wetting transparency of graphene

(2012) Javad Rafiee et al.   NATURE MATERIALS

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

(2012) Ikutaro Hamada   PHYSICAL REVIEW B

Density functionals for surface science: Exchange-correlation model development with Bayesian error estimation

(2012) Jess Wellendorff et al.   PHYSICAL REVIEW B

van der Waals density functional for solids

(2012) Torbjörn Björkman   PHYSICAL REVIEW B

Dispersion Interactions and Vibrational Effects in Ice as a Function of Pressure: A First Principles Study

(2012) Éamonn D. Murray et al.   PHYSICAL REVIEW LETTERS

van der Waals Bonding in Layered Compounds from Advanced Density-Functional First-Principles Calculations

(2012) T. Björkman et al.   PHYSICAL REVIEW LETTERS

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

(2012) Alexandre Tkatchenko et al.   PHYSICAL REVIEW LETTERS

Theoretical investigation on the interactions between borazine and first-row hydrides

(2012) Junyong Wu et al.   Computational and Theoretical Chemistry

Boron Nitride Nanosheet Coatings with Controllable Water Repellency

(2011) Amir Pakdel et al.   ACS Nano

Investigation of Boron Nitride Nanomesh Interacting with Water

(2011) Yun Ding et al.   Journal of Physical Chemistry C

Origins of Thermodynamically Stable Superhydrophobicity of Boron Nitride Nanotubes Coatings

(2011) Ludmila B. Boinovich et al.   LANGMUIR

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

Hydrogen Bonds and van der Waals Forces in Ice at Ambient and High Pressures

(2011) Biswajit Santra et al.   PHYSICAL REVIEW LETTERS

Density functional theory with London dispersion corrections

(2011) Stefan Grimme   Wiley Interdisciplinary Reviews-Computational Molecular Science

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

Implementation and assessment of a simple nonlocal van der Waals density functional

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

Improved Description of the Structure of Molecular and Layered Crystals: Ab Initio DFT Calculations with van der Waals Corrections

(2010) Tomáš Bučko et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Atomic layers of hybridized boron nitride and graphene domains

(2010) Lijie Ci et al.   NATURE MATERIALS

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

Van der Waals density functional: An appropriate exchange functional

(2010) Valentino R. Cooper   PHYSICAL REVIEW B

Higher-accuracy van der Waals density functional

(2010) Kyuho Lee et al.   PHYSICAL REVIEW B

Coupled cluster benchmarks of water monomers and dimers extracted from density-functional theory liquid water: The importance of monomer deformations

(2009) Biswajit Santra et al.   JOURNAL OF CHEMICAL PHYSICS

The water-benzene interaction: Insight from electronic structure theories

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

Structure and Stability of the Water−Graphite Complexes

(2009) Miroslav Rubeš 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

Chemical accuracy for the van der Waals density functional

(2009) Jiří Klimeš et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Nonlocal van der Waals Density Functional Made Simple

(2009) Oleg A. Vydrov et al.   PHYSICAL REVIEW LETTERS

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

(2009) Alexandre Tkatchenko et al.   PHYSICAL REVIEW LETTERS

Computed Crystal Energy Landscapes for Understanding and Predicting Organic Crystal Structures and Polymorphism

(2008) Sarah (Sally) L. Price   ACCOUNTS OF CHEMICAL RESEARCH

On the accuracy of density-functional theory exchange-correlation functionals for H bonds in small water clusters. II. The water hexamer and van der Waals interactions

(2008) Biswajit Santra et al.   JOURNAL OF CHEMICAL PHYSICS

Insights into Current Limitations of Density Functional Theory

(2008) A. J. Cohen et al.   SCIENCE

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