The present paper assesses the state of low-energy molecules in the vicinity of the crystal structure of a closed nanotube. It is proposed to use the continuum description of the impact energy from carbon graphene structures. In this approach, a closed tube consists of an open part and two fullerene hemispheres. Calculations revealed that adsorption of gas molecules by surface crystals is not the case of capturing by a part of the nano-object surface, but that of involvement of molecules in a complex orbital motion around the particle
Investigation of the energetic and structural features of physical adsorption of molecular hydrogen ...
International audienceWe use symmetry-adapted perturbation theory based on density functional theory...
Conferencia invitada. -- MOLIM Workshop on Intermolecular Interactions, Faculty of Chemistry, Santia...
The present paper assesses the state of low-energy molecules in the vicinity of the crystal structur...
The present paper assesses the state of low-energy molecules in the vicinity of the crystal structur...
ABSTRACT: Bundles of single-walled nanotubes are promising candidates for storage of hydrogen, metha...
We have studied, by first-principles methods, the interaction of molecular hydrogen with a double-wa...
We have studied, by first-principles methods, the interaction of molecular hydrogen with a double-wa...
The major focus of the research in this program is the study of the behavior of molecular systems co...
Since their discovery and isolation graphene and carbon nanotubes have fascinated both the scientifi...
Hydrogen adsorption on crystalline ropes of carbon single-walled nanotubes (SWNT) was found to excee...
In this paper presents the study of the process of interaction between helium (He) and methane (СH4)...
We investigate the interaction of the H-2 molecule with a graphene layer and with a small-radius car...
The hydrogen sorption capacity of carbon nanostructures was for several years a very controversial s...
We present systematic molecular dynamics simulation studies of hydrogen storage in single walled car...
Investigation of the energetic and structural features of physical adsorption of molecular hydrogen ...
International audienceWe use symmetry-adapted perturbation theory based on density functional theory...
Conferencia invitada. -- MOLIM Workshop on Intermolecular Interactions, Faculty of Chemistry, Santia...
The present paper assesses the state of low-energy molecules in the vicinity of the crystal structur...
The present paper assesses the state of low-energy molecules in the vicinity of the crystal structur...
ABSTRACT: Bundles of single-walled nanotubes are promising candidates for storage of hydrogen, metha...
We have studied, by first-principles methods, the interaction of molecular hydrogen with a double-wa...
We have studied, by first-principles methods, the interaction of molecular hydrogen with a double-wa...
The major focus of the research in this program is the study of the behavior of molecular systems co...
Since their discovery and isolation graphene and carbon nanotubes have fascinated both the scientifi...
Hydrogen adsorption on crystalline ropes of carbon single-walled nanotubes (SWNT) was found to excee...
In this paper presents the study of the process of interaction between helium (He) and methane (СH4)...
We investigate the interaction of the H-2 molecule with a graphene layer and with a small-radius car...
The hydrogen sorption capacity of carbon nanostructures was for several years a very controversial s...
We present systematic molecular dynamics simulation studies of hydrogen storage in single walled car...
Investigation of the energetic and structural features of physical adsorption of molecular hydrogen ...
International audienceWe use symmetry-adapted perturbation theory based on density functional theory...
Conferencia invitada. -- MOLIM Workshop on Intermolecular Interactions, Faculty of Chemistry, Santia...