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pkCSM: Predicting small-molecule pharmacokinetic and toxicity properties using graph-based signatures
(American Chemical Society, 2016)
The evaluation of anchoring processes and chemical stability of zwitterionic molecules via local reactivity indexes
(2021-06-01)
Exposure of materials to blood can result in numerous interactions such as plasma protein adsorption, blood cell activation, platelet adhesion, and thrombotic reactions. Although strategies to minimize the blood-immune ...
Double differential distribution of electron emission in the ionization of water molecules by fast bare oxygen ions
(IOP Publishing, 2016-02)
The doubly differential distributions of low-energy electron emission in the ionization of water molecules under the impact of fast bare oxygen ions with energy of 48 MeV are measured. The measured data are compared with ...
Complexes of macrocycles with pendant arms as models for biological molecules
(Elsevier, 2000)
Recent literature results on inorganic models related to metalloenzymes which transport electrons or activate small molecules are discussed in this review. The molecular systems are essentially restricted to macrocyclic ...
Association Models for Binding of Molecules to Nanostructures
(Royal Society of Chemistry, 2017-06)
The interaction between nanoparticles and molecules plays a key role in determining the activity and performance of a given nanostructure. These interactions are pivotal for a variety of applications including drug delivery, ...
Bonding in Superatoms and Molecules made from. Analogs to Atoms and Simple Molecules and Related Concepts
(2017)
Recently, it has been shown that the superatom concept is intimately connected to
relevant tools of great chemical significance, such as the Lewis structure model and
the VSEPR theory, which has been employed to understand ...
Theoretical models to calculate stopping and ionization ratios of H2+ molecules in solid targets
(American Physical Society, 2019-03)
In this work we study the vicinage effects that arise in the interaction of molecular projectiles with solids, considering, in particular, the effects produced by the excitation of inner shells. For this purpose, we use ...
Footprint organization of chiral molecules on metallic surfaces
(Elsevier Science, 2007-10)
We study the behavior of chiral molecules adsorbed on clean metallic surfaces using a lattice-gas model and Monte Carlo simulation. The aim is to model and simulate the structure (footprints and organization) formed by ...
Scaling predictions for radii of weakly bound triatomic molecules
(2003-07-01)
The mean-square radii of the triatomic molecules 4He 3, 4He 2- 6Li, 4He 2- 7Li, and 4He 2- 23Na were calculated using a renormalized three-body model with a pairwise Dirac-δ interaction, having as physical inputs only the ...