Density functional based simulations of proton permeation of graphene and hexagonal boron nitride

Energetics, barriers and vibrational spectra of partially and fully hydrogenated hexagonal boron nitride

(2016) J. M. H. Kroes et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Proton and hydrogen transport through two-dimensional monolayers

(2016) Max Seel et al.   2D Materials

Measuring the proton selectivity of graphene membranes

(2015) Michael I. Walker et al.   APPLIED PHYSICS LETTERS

Sieving hydrogen isotopes through two-dimensional crystals

(2015) M. Lozada-Hidalgo et al.   SCIENCE

Aqueous proton transfer across single-layer graphene

(2015) Jennifer L. Achtyl et al.   Nature Communications

Proton transport through one-atom-thick crystals

(2014) S. Hu et al.   NATURE

Graphene: An impermeable or selectively permeable membrane for atomic species?

(2013) L. Tsetseris et al.   CARBON

Elementary processes of H2 plasma-graphene interaction: A combined molecular dynamics and density functional theory study

(2013) E. Despiau-Pujo et al.   JOURNAL OF APPLIED PHYSICS

First principles study of the permeability of graphene to hydrogen atoms

(2013) Meng Miao et al.   PHYSICAL CHEMISTRY 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

Graphene hydrate: theoretical prediction of a new insulating form of graphene

(2010) Wei L Wang et al.   NEW JOURNAL OF PHYSICS

PLUMED: A portable plugin for free-energy calculations with molecular dynamics

(2009) Massimiliano Bonomi et al.   COMPUTER PHYSICS COMMUNICATIONS