330 citations · 1.7k across the 18 of their papers we have counts for
5 papers · 1 filter
The influence of hydrogen on the electronic structure in transition metallic glasses
Johan Bylin, Rebecka Lindblad, Lennart Spode +2
We investigate the influence of hydrogen on the electronic structure of a binary transition metallic glass of VZr. We examine the hybridization between the hydrogen a…
Interface of graphene nanopore and hexagonal boron nitride as a sensing device
Fabio A. L. de Souza, Wanderla L. Scopel, Rodrigo G. Amorim +1
The atomically-precise controlled synthesis of graphene stripes embedded in hexagonal boron nitride opens up new possibilities for the construction of nanodevices with applications…
Effect of uniaxial strain on the site occupancy of hydrogen in vanadium from density-functional calculations
Robert Johansson, Rajeev Ahuja, Olle Eriksson +2
We investigate the influence of uniaxial strain on site occupancy of hydrogen vanadium, using density functional theory. The site occupancy is found to be strongly influenced by th…
Theoretical study of C60 as catalyst for dehydrogenation in LiBH4
Ralph H. Scheicher, Sa Li, C. Moyses Araujo +3
Complex light metal hydrides possess many properties which make them attractive as a storage medium for hydrogen, but typically, catalysts are required to lower the hydrogen desorp…
Physisorption of Nucleobases on Graphene
S. Gowtham, Ralph H. Scheicher, Rajeev Ahuja +2
We report the results of our first-principles investigation on the interaction of the nucleobases adenine (A), cytosine (C), guanine (G), thymine (T), and uracil (U) with graphene,…