Now showing items 41-50 of 137
Photoinduced charge-transfer dynamics simulations in noncovalently bonded molecular aggregates
(Royal Society of Chemistry, 2016-05-11)
The rational design of new materials as prototype systems for organic solar cells remains challenging. Perylene diimide has emerged as a promising material to replace fullerene derivatives because of its synthetic flexibility, ...
Nano-hillock formation in diamond-like carbon induced by swift heavy projectiles in the electronic stopping regime: Experiments and atomistic simulations
(American Institute Of Physics, 2012-09)
The formation of surface hillocks in diamond-like carbon is studied experimentally and by means of large-scale molecular dynamics simulations with 5 × 106 atoms combined with a thermal spike model. The irradiation experiments with ...
Single-simulation determination of phase boundaries: A dynamic Clausius-Clapeyron integration method
(Amer Inst PhysicsMelvilleEUA, 2001)
Aspects of the discretized peridynamic theory and the finite element method for concurrent multiscale simulation = Aspectos da teoria peridinâmica discretizada e do método dos elementos finitos para simulação em múltiplas escalas concorrentesAspectos da teoria peridinâmica discretizada e do método dos elementos finitos para simulação em múltiplas escalas concorrentes
Controlled 3d Carbon Nanotube Structures By Plasma Welding
Small ligand-globin interactions: Reviewing lessons derived from computer simulation
In this work we review the application of classical and quantum-mechanical atomistic computer simulation tools to the investigation of small ligand interaction with globins. In the first part, studies of ligand migration, ...