Results 31 to 40 of about 731,585 (310)
Towards understanding structure–property relations in materials with interpretable deep learning
npj Computational Materials, 2023 Deep learning (DL) models currently employed in materials research exhibit certain limitations in delivering meaningful information for interpreting predictions and comprehending the relationships between structure and material properties.
Tien-Sinh Vu +10 more
doaj +1 more source
Frontiers in Chemistry, 2021 Developing models for predicting molecular properties of organic compounds is imperative for drug development and environmental safety; however, development of such models that have high predictive power and are independent of the compounds used is ...
Deliang Chen, Xiaoqing Huang, Yulan Fan
doaj +1 more source
Computational Design of Molecular Properties: Spotlight on Accuracy and Tuning
CHIMIA, 2011 The Laboratory for Computational Molecular Design at ISIC devises original and accurate methodologies to establish, in silico, key structure–property relationships of large chemical systems with particular emphasis on those associated with ...
Clémence Corminboeuf
doaj +1 more source
Multiscale Modeling of Molecular Structure and Optical Properties of Complex Supramolecular Aggregates [PDF]
, 2020 Supramolecular aggregates of synthetic dye molecules offer great perspectives to prepare biomimetic functional materials for light-harvesting and energy transport. The design is complicated by the fact that structure-property relationships
Riccardo, Alessandri +7 more
core +1 more source
eXPRESS Polymer Letters, 2012 The polyhedral oligomeric silsesquioxane (POSS) additivated polystyrene (PS) based nanocomposites were prepared by melt processing and the structure-properties relationships of the POSS-PS systems were compared to those of the neat PS.
J. J. Schwab +5 more
doaj +1 more source
Frontiers in Bioengineering and Biotechnology, 2021 The meniscus is crucial in maintaining knee function and protecting the joint from secondary pathologies, including osteoarthritis. The meniscus has been shown to absorb up to 75% of the total load on the knee joint.
Andy Morejon +9 more
doaj +1 more source
Physicochemical and Interfacial Insights into Porphyrin-Loaded HPMC Hydrogels
GelsHydroxypropyl methylcellulose hydrogels were designed as polymeric matrices for porphyrinic photosensitizer samples (5-(2-hydroxy-5-methoxyphenyl)-10,15,20-tris-(4-carboxymethylphenyl) porphyrin (P3.2) and 5,10,15,20-tetrakis-(4-carboxymethylphenyl ...
Rica Boscencu +8 more
doaj +1 more source
On the Relationship between Corneal Biomechanics, Macrostructure, and Optical Properties
Journal of Imaging, 2021 Optical properties of the cornea are responsible for correct vision; the ultrastructure allows optical transparency, and the biomechanical properties govern the shape, elasticity, or stiffness of the cornea, affecting ocular integrity and intraocular ...
Francisco J. Ávila +2 more
doaj +1 more source
Towards structure–property–function relationships for eumelanin [PDF]
Soft Matter, 2006 We discuss recent progress towards the establishment of important structure-property-function relationships in eumelanins - key functional bio-macromolecular systems responsible for photo-protection and immune response in humans, and implicated in the development of melanoma skin cancer.
Meredith, P. +5 more
openaire +7 more sources
Chemical Engineering Transactions, 2013 Handling and storing chemicals in the industrial world require a conscientious hazards assessment and the implementation of appropriate measures to ensure safety for the workers, the company, the environment and the society.
N. Baati +3 more
doaj +1 more source