Searching for DFT-based methods that include dispersion interactions to calculate the physisorption of H2 on benzene and graphene

Activated carbon with optimum pore size distribution for hydrogen storage

(2016) Govind Sethia et al.   CARBON

Chitosan-based highly activated carbons for hydrogen storage

(2015) Iwona Wróbel-Iwaniec et al.   INTERNATIONAL JOURNAL OF HYDROGEN ENERGY

Assessing the accuracy of the van der Waals density functionals for rare-gas and small molecular systems

(2015) Martin Callsen et al.   PHYSICAL REVIEW B

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

van der Waals density functional made accurate

(2014) Ikutaro Hamada   PHYSICAL REVIEW B

Interpretation of van der Waals density functionals

(2014) Per Hyldgaard et al.   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

Nonlocal van der Waals density functional made simple and efficient

(2013) Riccardo Sabatini et al.   PHYSICAL REVIEW B

Calculations on Noncovalent Interactions and Databases of Benchmark Interaction Energies

(2012) Pavel Hobza   ACCOUNTS OF CHEMICAL RESEARCH

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 interactions in solids using the exchange-hole dipole moment model

(2012) A. Otero-de-la-Roza et al.   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

Intricacies of Describing Weak Interactions Involving Halogen Atoms within Density Functional Theory

(2012) Manuel Doemer et al.   Journal of Chemical Theory and Computation

Accurate Prediction of Noncovalent Interaction Energies with the Effective Fragment Potential Method: Comparison of Energy Components to Symmetry-Adapted Perturbation Theory for the S22 Test Set

(2012) Joanna C. Flick et al.   Journal of Chemical Theory and Computation

Simulation of hydrogen storage in porous carbons

(2012) Julio Alfonso Alonso et al.   JOURNAL OF MATERIALS RESEARCH

The influence of dispersion interactions on the hydrogen adsorption properties of expanded graphite

(2012) Yungok Ihm et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

van der Waals interactions in density functional theory using Wannier functions: ImprovedC6andC3coefficients by a different approach

(2012) A. Ambrosetti et al.   PHYSICAL REVIEW B

Hydrogen storage in CO2-activated amorphous nanofibers and their monoliths

(2011) M. Kunowsky et al.   CARBON

Simulation of the hydrogen storage in nanoporous carbons with different pore shapes

(2011) I. Cabria et al.   INTERNATIONAL JOURNAL OF HYDROGEN ENERGY

Van der Waals density functionals applied to solids

(2011) Jiří Klimeš et al.   PHYSICAL REVIEW B

Noncovalent interactions in biochemistry

(2011) Kevin E. Riley et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

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

Nonlocal van der Waals density functional: The simpler the better

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

An Assessment of Density Functional Methods for Potential Energy Curves of Nonbonded Interactions: The XYG3 and B97-D Approximations

(2010) Álvaro Vázquez-Mayagoitia et al.   Journal of Chemical Theory and Computation

Assessment of the Performance of DFT and DFT-D Methods for Describing Distance Dependence of Hydrogen-Bonded Interactions

(2010) Kanchana S. Thanthiriwatte et al.   Journal of Chemical Theory and Computation

First-Principles-Based Dispersion Augmented Density Functional Theory: From Molecules to Crystals

(2010) Yi Liu et al.   Journal of Physical Chemistry Letters

Author index with titles (volume 22)

(2010)   JOURNAL OF PHYSICS-CONDENSED MATTER

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

Comparative van der Waals density-functional study of graphene on metal surfaces

(2010) Ikutaro Hamada et al.   PHYSICAL REVIEW B

Activation of polymer blend carbon nanofibres by alkaline hydroxides and their hydrogen storage performances

(2009) F. Suarez-Garcia et al.   INTERNATIONAL JOURNAL OF HYDROGEN ENERGY

Importance of pore size in high-pressure hydrogen storage by porous carbons

(2009) Yury Gogotsi et al.   INTERNATIONAL JOURNAL OF HYDROGEN ENERGY

van der Waals Interactions in Density Functional Theory Using Wannier Functions

(2009) Pier Luigi Silvestrelli   JOURNAL OF PHYSICAL CHEMISTRY A

An Assessment of Theoretical Methods for Nonbonded Interactions: Comparison to Complete Basis Set Limit Coupled-Cluster Potential Energy Curves for the Benzene Dimer, the Methane Dimer, Benzene−Methane, and Benzene−H2S†

(2009) C. David Sherrill et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

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

Efficient Implementation of a van der Waals Density Functional: Application to Double-Wall Carbon Nanotubes

(2009) Guillermo Román-Pérez 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

Including dispersion interactions in the ONETEP program for linear-scaling density functional theory calculations

(2009) Q. Hill et al.   PROCEEDINGS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES

Hydrogen storage in pure and Li-doped carbon nanopores: Combined effects of concavity and doping

(2008) I. Cabria et al.   JOURNAL OF CHEMICAL PHYSICS

Daubechies wavelets as a basis set for density functional pseudopotential calculations

(2008) Luigi Genovese et al.   JOURNAL OF CHEMICAL PHYSICS

Assessing the Density Functional Theory in the Hydrogen Storage Problem

(2008) Giannis Mpourmpakis et al.   JOURNAL OF NANOSCIENCE AND NANOTECHNOLOGY

Hydrogen storage capacities of nanoporous carbon calculated by density functional and Møller-Plesset methods

(2008) I. Cabria et al.   PHYSICAL REVIEW B

Van der Waals Interactions in DFT Made Easy by Wannier Functions

(2008) Pier Luigi Silvestrelli   PHYSICAL REVIEW LETTERS

Advanced activated carbon monoliths and activated carbons for hydrogen storage

(2007) María Jordá-Beneyto et al.   MICROPOROUS AND MESOPOROUS MATERIALS