How strongly do hydrogen and water molecules stick to carbon nanomaterials?

Dispersion-Corrected Mean-Field Electronic Structure Methods

(2016) Stefan Grimme et al.   CHEMICAL REVIEWS

Perspective: How good is DFT for water?

(2016) Michael J. Gillan et al.   JOURNAL OF CHEMICAL PHYSICS

Perspective: Kohn-Sham density functional theory descending a staircase

(2016) Haoyu S. Yu et al.   JOURNAL OF CHEMICAL PHYSICS

Curvature-dependent adsorption of water inside and outside armchair carbon nanotubes

(2016) Shulai Lei et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Many-body dispersion corrections for periodic systems: an efficient reciprocal space implementation

(2016) Tomáš Bučko et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Slippery when narrow

(2016) Angelos Michaelides   NATURE

Massive radius-dependent flow slippage in carbon nanotubes

(2016) Eleonora Secchi et al.   NATURE

Wavelike charge density fluctuations and van der Waals interactions at the nanoscale

(2016) Alberto Ambrosetti et al.   SCIENCE

The Carbon-Water Interface: Modeling Challenges and Opportunities for the Water-Energy Nexus

(2016) Alberto Striolo et al.   Annual Review of Chemical and Biomolecular Engineering

MN15: A Kohn–Sham global-hybrid exchange–correlation density functional with broad accuracy for multi-reference and single-reference systems and noncovalent interactions

(2016) Haoyu S. Yu et al.   Chemical Science

An Organocobalt–Carbon Nanotube Chemiresistive Carbon Monoxide Detector

(2016) Sophie F. Liu et al.   ACS Sensors

Nanofluidic Transport through Isolated Carbon Nanotube Channels: Advances, Controversies, and Challenges

(2015) Shirui Guo et al.   ADVANCED MATERIALS

On the Origin of Water Flow through Carbon Nanotubes

(2015) Jiaye Su et al.   CHEMPHYSCHEM

Communication: Water on hexagonal boron nitride from diffusion Monte Carlo

(2015) Yasmine S. Al-Hamdani et al.   JOURNAL OF CHEMICAL PHYSICS

Quantum Monte Carlo calculation of the binding energy of the beryllium dimer

(2015) Michael J. Deible et al.   JOURNAL OF CHEMICAL PHYSICS

Parametrizing Nonbonded Interactions from Wetting Experiments via the Work of Adhesion: Example of Water on Graphene Surfaces

(2015) Frédéric Leroy et al.   Journal of Physical Chemistry C

Hydrogen storage in bulk graphene-related materials

(2015) Alexey G. Klechikov et al.   MICROPOROUS AND MESOPOROUS MATERIALS

Water transport inside carbon nanotubes mediated by phonon-induced oscillating friction

(2015) Ming Ma et al.   Nature Nanotechnology

Strongly Constrained and Appropriately Normed Semilocal Density Functional

(2015) Jianwei Sun et al.   PHYSICAL REVIEW LETTERS

van der Waals forces in density functional theory: a review of the vdW-DF method

(2015) Kristian Berland et al.   REPORTS ON PROGRESS IN PHYSICS

A benchmark database for adsorption bond energies to transition metal surfaces and comparison to selected DFT functionals

(2015) Jess Wellendorff et al.   SURFACE SCIENCE

A carbon nanotube wall membrane for water treatment

(2015) Byeongho Lee et al.   Nature Communications

Carbon nanotube membranes for water purification: A bright future in water desalination

(2014) Rasel Das et al.   DESALINATION

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

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

Long-range correlation energy calculated from coupled atomic response functions

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

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

(2014) Axel D. Becke   JOURNAL OF CHEMICAL PHYSICS

Binding and Diffusion of Lithium in Graphite: Quantum Monte Carlo Benchmarks and Validation of van der Waals Density Functional Methods

(2014) P. Ganesh et al.   Journal of Chemical Theory and Computation

van der Waals density functional made accurate

(2014) Ikutaro Hamada   PHYSICAL REVIEW B

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

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

First-principles study of H2 adsorption on the pristine and oxidized (8,0) carbon nanotube

(2013) Zahra Karami Horastani et al.   INTERNATIONAL JOURNAL OF HYDROGEN ENERGY

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

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

Experimental and Theoretical Comparison of Gas Desorption Energies on Metallic and Semiconducting Single-Walled Carbon Nanotubes

(2013) Lynn Mandeltort et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Anisotropy of the water–carbon interaction: molecular simulations of water in low-diameter carbon nanotubes

(2013) Guillermo Pérez-Hernández et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

Carbon Nanotubes: Present and Future Commercial Applications

(2013) M. F. L. De Volder et al.   SCIENCE

Purification of water through nanoporous carbon membranes: a molecular simulation viewpoint

(2013) Erich A. Müller   Current Opinion in Chemical Engineering

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

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

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

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

Calculation of dispersion energies

(2012) John F Dobson et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Cavitand-Functionalized SWCNTs for N-Methylammonium Detection

(2012) Marco Dionisio et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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

(2012) Ikutaro Hamada   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

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

(2012) Alexandre Tkatchenko et al.   PHYSICAL REVIEW LETTERS

Gas Sensing with Au-Decorated Carbon Nanotubes

(2011) Zeila Zanolli et al.   ACS Nano

Salty water desalination using carbon nanotubes membrane

(2011) Maryam Ahmadzadeh Tofighy et al.   CHEMICAL ENGINEERING JOURNAL

Effect of the damping function in dispersion corrected density functional theory

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

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

Density functional theory with London dispersion corrections

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

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

van der Waals Interactions in Molecular Assemblies from First-Principles Calculations

(2010) Yan Li et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Molecular Origin of Fast Water Transport in Carbon Nanotube Membranes: Superlubricity versus Curvature Dependent Friction

(2010) Kerstin Falk et al.   NANO LETTERS

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

Dispersion interactions between semiconducting wires

(2010) Alston J. Misquitta et al.   PHYSICAL REVIEW B

Higher-accuracy van der Waals density functional

(2010) Kyuho Lee et al.   PHYSICAL REVIEW B

Vydrov and Van Voorhis Reply:

(2010) Oleg A. Vydrov et al.   PHYSICAL REVIEW LETTERS

Prediction of energetically optimal single-walled carbon nanotubes for hydrogen physisorption

(2009) W. J. Fan et al.   APPLIED PHYSICS LETTERS

Hydrogen storage in carbon nanotubes revisited

(2009) Chang Liu et al.   CARBON

Nanofluidics, from bulk to interfaces

(2009) Lydéric Bocquet et al.   CHEMICAL SOCIETY REVIEWS

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

(2009) Miroslav Rubeš et al.   CHEMPHYSCHEM

Thermoactivated transport of molecules H2 in narrow single-wall carbon nanotubes

(2009) A. S. Fedorov et al.   EUROPEAN PHYSICAL JOURNAL B

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

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

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

(2009) Alexandre Tkatchenko et al.   PHYSICAL REVIEW LETTERS

Carbon Nanotube Gas and Vapor Sensors

(2008) Douglas R. Kauffman et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Enhanced Fluid Flow through Nanoscale Carbon Pipes

(2008) Max Whitby et al.   NANO LETTERS

Enhanced dispersion interaction between quasi-one-dimensional conducting collinear structures

(2008) Angela White et al.   PHYSICAL REVIEW B

Electrodynamics of the vanadium oxidesVO2andV2O3

(2008) M. M. Qazilbash et al.   PHYSICAL REVIEW B

Insights into Current Limitations of Density Functional Theory

(2008) A. J. Cohen et al.   SCIENCE