Add to ORKG15 pages, 3 figuresDetailed semi-empirical interaction potential calculations are performed to determine the potential energy surface experienced by the molecules CO, HCN, H2O and H2CO, when adsorbed on the basal plane (0001) of graphite at low temperature. The potential energy surface is used to find the equilibrium site and configuration of a molecule on the surface and its corresponding adsorption energy. The diffusion constant associated with molecular surface diffusion is calculated for each molecule
In this paper, we investigate the effect of the solid surface on the fluid-fluid intermolecular pote...
Surface diffusion has been hypothesized as the fast mode of an unusual fast-slow, two-mode transport...
To date, around 180 different molecules have been identified in the interstellar medium (ISM). Some ...
15 pages, 3 figuresDetailed semi-empirical interaction potential calculations are performed to deter...
The interactions of polar molecules with various orientations on graphite surface are calculated emp...
The gas phase adsorption of 118 organic molecules on graphite and graphene was studied by calculatin...
The interactions of polar molecules with various orientations on graphite surface are calculated emp...
We performed classical molecular dynamics (MD) simulations to understand the mechanism of adsorption...
We performed classical molecular dynamics (MD) simulations to understand the mechanism of adsorption...
This thesis contains the results of molecular dynamics simulations of molecule-surface interactions,...
This thesis contains the results of molecular dynamics simulations of molecule-surface interactions,...
The chemisorption of C on the basal plane of graphite was studied by the MNDO method using finite cl...
URL:http://link.aps.org/doi/10.1103/PhysRevB.19.6542 DOI:10.1103/PhysRevB.19.6542The adsorption of a...
Correlated, counterpoise corrected wave function calculations on the hydrogen-coronene system are us...
We performed classical molecular dynamics (MD) simulation to understand the mechanism of CO2 adsorpt...
In this paper, we investigate the effect of the solid surface on the fluid-fluid intermolecular pote...
Surface diffusion has been hypothesized as the fast mode of an unusual fast-slow, two-mode transport...
To date, around 180 different molecules have been identified in the interstellar medium (ISM). Some ...
15 pages, 3 figuresDetailed semi-empirical interaction potential calculations are performed to deter...
The interactions of polar molecules with various orientations on graphite surface are calculated emp...
The gas phase adsorption of 118 organic molecules on graphite and graphene was studied by calculatin...
The interactions of polar molecules with various orientations on graphite surface are calculated emp...
We performed classical molecular dynamics (MD) simulations to understand the mechanism of adsorption...
We performed classical molecular dynamics (MD) simulations to understand the mechanism of adsorption...
This thesis contains the results of molecular dynamics simulations of molecule-surface interactions,...
This thesis contains the results of molecular dynamics simulations of molecule-surface interactions,...
The chemisorption of C on the basal plane of graphite was studied by the MNDO method using finite cl...
URL:http://link.aps.org/doi/10.1103/PhysRevB.19.6542 DOI:10.1103/PhysRevB.19.6542The adsorption of a...
Correlated, counterpoise corrected wave function calculations on the hydrogen-coronene system are us...
We performed classical molecular dynamics (MD) simulation to understand the mechanism of CO2 adsorpt...
In this paper, we investigate the effect of the solid surface on the fluid-fluid intermolecular pote...
Surface diffusion has been hypothesized as the fast mode of an unusual fast-slow, two-mode transport...
To date, around 180 different molecules have been identified in the interstellar medium (ISM). Some ...