Browsing Department of Chemistry by Title
Now showing items 306-315 of 315
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Validation strategies for target prediction methods
(Peer reviewed; Journal article, 2019-04-09)Computational methods for target prediction, based on molecular similarity and network-based approaches, machine learning, docking and others, have evolved as valuable and powerful tools to aid the challenging task of mode ... -
Validation study of ReaxFF-optimized geometries in ruthenium compounds
(Master thesis, 2014-03-14)The present thesis, describes a validation study of ReaxFF-optimized geometries, through statistical tools (i) weighted root mean square of distances and (ii) interatomic distances having as reference 786 X-ray and 11 DFT ... -
Variability in the formation and framework polymorphism of metal-organic frameworks based on yttrium(III) and the bifunctional organic linker 2,5-dihydroxyterephthalic acid
(Journal article; Peer reviewed, 2021)Depending on the solvothermal reaction conditions, we obtained three different metal‐organic frameworks with yttrium(III) as metal component and 2,5‐dihdyroxyterepthalic acid (H4dhtp) as bifunctional organic linker: ... -
Variable importance: Comparison of selectivity ratio and significance multivariate correlation for interpretation of latent‐variable regression models
(Journal article; Peer reviewed, 2020)This work examines the performance of significance multivariate correlation (sMC) and selectivity ratio (SR) for ranking variables according to their importance in latent-variable regressions (LVRs) models. Both indices ... -
Variable selection optimization for multivariate classification of metabolomics data
(Master thesis, 2013-05-21)Variable selection is an important step in multivariate calibration in which the number of variables in the independent variable matrix is reduced by eliminating those that are not related to the response. Many methods ... -
Variation in Phenolic Chemistry in Zostera marina Seagrass along Environmental Gradients
(Journal article; Peer reviewed, 2021)Chemical ecology has been suggested as a less time-consuming and more cost-efficient monitoring tool of seagrass ecosystems than traditional methods. Phenolic chemistry in Zostera marina samples was analyzed against latitude, ... -
Viscosity and Viscoelastic Properties in Hydrophobically Modified Polymers for Enhanced Oil Recovery
(Doctoral thesis, 2019-01-25)Polymers have been studied and used for mobility control since the 1960s and found to improve the mobility ratio between the injected fluid and the displaced oil. However, small changes in polymer structure and/or relation ... -
Volumetric properties of the nucleosides adenosine, cytidine, and uridine in aqueous solution at T = (288.15 and 313.15) K and p = (10 to 100) MPa
(Journal article; Peer reviewed, 2019)Speeds of sound have been measured for aqueous solutions of the nucleosides adenosine, cytidine, and uridine at the temperatures T = (288.15 and 313.15) K and at the pressures p = (10, 20, 40, 60, 80, and 100) MPa. Using ... -
Wetting in Porous Media: A Nuclear Magnetic Resonance Study.
(Doctoral thesis, 2020-06-30)The purpose of this thesis has been to study mechanisms responsible for wettability alteration on reservoir minerals and then to study how surface wettability affects the distribution of immiscible liquids in porous media. ... -
Z-Selective Monothiolate Ruthenium Indenylidene Olefin Metathesis Catalysts
(Journal article; Peer reviewed, 2020)Ru-alkylidenes bearing sterically demanding arylthiolate ligands (SAr) constitute one of only two classes of catalyst that are Z-selective in metathesis of 1-alkenes. Of particular interest are complexes bearing pyridine ...