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Atomistic simulations of electrolyte solutions and hydrogels with explicit solvent models
Atomistic simulations electrolyte solutions hydrogels explicit solvent models
2011/8/11
Abstract: Two of the most challenging tasks in molecular simulation consist in capturing the properties of systems with long-range interactions (e.g. electrolyte solutions) as well as systems containi...
A continuum solvent model: the DISOLV program - algorithms, implementation, and validation
polarized continuum model conductor-like screening model solvent accessible surface triangulation non-polar interactions polar interactions
2011/8/2
Abstract: Several implicit (continuum) solvent models are considered: the Polarized Continuum Model (PCM), the Surface Generalized Born model (SGB), and the COnductor-like Screening model (COSMO) as w...
A highly soluble asymmetric perylene-bis (dicarboximide)-acceptor system incorporating a methylene bridged methoxybenzene-donor: solvent dependence of charge transfer interactions
Perylene dyes photoconductivity solar cells LED 3 4 9 10-perylenetetracarboxylic diimide excited state properties photoinduced electron transfer transient absorption time resolved emission
2010/4/8
The synthesis and photophysical properties of an asymmetrically substituted perylene-bis(dicarboximide), (PDI), system (1) containing a methylene bridged 4-methoxy-benzene donor and a solubilizing bra...