Now showing items 1-10 of 3318
Developing descriptors to predict mechanical properties of nanotubes
Descriptors and quantitative structure property relationships (QSPR) were investigated for mechanical property prediction of carbon nanotubes (CNTs). 78 molecular dynamics (MD) simulations were carried out, and 20 descriptors ...
Binding affinity prediction using a nonparametric regression model based on physicochemical and structural descriptors of the nano-environment for protein-ligand interactions.
(In: STRUCTURAL BIOINFORMATICS AND COMPUTATIONAL BIOPHYSICS, 2016, Orlando. [Proceedings]... Orlando: [s. n.], 2016., 2016)
Prediction of elongation at break for linear polymers
(Elsevier Science, 2014-09-26)
In this paper we present results on prediction of elongation at break (target property) for a group of 77 amorphous polymers of high molecular weight. Novel descriptors are proposed in order to better represent structural ...
ESTIMATING THE DENSITY AND PULPING YIELD OF E. globulus WOOD BY DRIFT-MIR SPECTROSCOPY AND PRINCIPAL COMPONENTS REGRESSION (PCR)
(Sociedad Chilena de Química, 2003)
Prediction of heat capacity, density and freezing point of liquid refrigerant solutions using an excess Gibbs energy model
Immersion chilling and freezing (ICF) of foods use aqueous solutions at low temperature that are considered secondary refrigerants. These solutions contain solutes such as NaCl, CaCl2, KCl, ethanol, glucose, etc. The ICF ...
Prediction of physical properties for molecular design of solvents
(Elsevier Science, 2014-01)
An improved group contribution method is developed for the prediction of boiling points in the context of molecular design. Predictions are based exclusively on the molecular structure of the compound, and for this purpose, ...