Artificial neural network prediction of the psychometric activities of phenylalkylamines using DFT-calculated molecular descriptors [PDF]
Journal of the Serbian Chemical Society, 2010 In the present work, a quantitative structure–activity relationship (QSAR) method was used to predict the psychometric activity values (as mescaline unit, log MU) of 48 phenylalkylamine derivatives from their density functional theory (DFT) calculated ...
MINA HAGHDADI, MOHAMMAD H. FATEMI
doaj
Application of Machine Learning in Developing Quantitative Structure-Property Relationship for Electronic Properties of Polyaromatic Compounds. [PDF]
ACS Omega, 2022 Nguyen TH, Nguyen LH, Truong TN.
europepmc +1 more source
Advanced Engineering Materials, EarlyView.Creep experiments at 900°C on coarse‐grained steel‐ceramic composites containing recycled magnesia reveal that higher ceramic volume fractions significantly enhance the creep resistance. Detailed EBSD investigations identify subgrain formation in the steel matrix as the dominant deformation mechanism.
Moritz Müller +6 more
wiley +1 more source
Quantitative Structure-Property Relationship Analysis for the Prediction of Propylene Adsorption Capacity in Pure Silicon Zeolites at Various Pressure Levels. [PDF]
ACS Omega, 2022 Zhao L, Zhang Q, He C, Chen Q, Zhang BJ.
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Advanced Engineering Materials, EarlyView.A numerical–experimental framework is developed for characterizing multi‐matrix fiber‐reinforced polymers (MM‐FRPs) combining epoxy and polyurethane matrices. Harmonic bending tests are integrated with finite element model updating (FEMU) to simultaneously identify elastic and viscoelastic material parameters.
Rodrigo M. Dartora +4 more
wiley +1 more source
Additive Gaussian Process Regression for Predictive Design of High‐Performance, Printable Silicones
Advanced Engineering Materials, EarlyView.A chemistry‐aware design framework for tuning printable polydimethylsiloxane (PDMS) for vat photopolymerization (VPP) is developed using additive Gaussian process (GP) modeling. Polymer network mechanics informs variable groupings, feasible formulation constraints, and interaction variables.
Roxana Carbonell +3 more
wiley +1 more source
Evaluation of Quantitative Structure Property Relationship Algorithms for Predicting Plasma Protein Binding in Humans. [PDF]
Comput Toxicol, 2021 Yun YE +4 more
europepmc +1 more source
Effect of Oxygen Content on Surface and Subsurface Integrity During Turning of Ti–6Al–4V
Advanced Engineering Materials, EarlyView.This study examines how oxygen content in the ambient atmosphere affects the surface and subsurface properties of Ti–6Al–4V during turning. Results show that oxygen does not influence surface roughness. However, machining in an extremely high vacuum‐adequate atmosphere increases surface hardness by up to 7.8% and induces compressive residual stresses ...
Benjamin Bergmann +3 more
wiley +1 more source
Frontiers in PhysicsThe study centered on Quantitative Structure Property Relationship (QSPR) analysis with a focus on various graph energies, investigating drugs like Mefloquinone, Sertraline, Niclosamide, Tizoxanide, PHA-690509, Ribavirin, Emricasan, and Sofosbuvir ...
Ali Raza, Muhammad Mobeen Munir
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Quantitative Structure-Property Relationship Modelling for the Prediction of Singlet Oxygen Generation by Heavy-Atom-Free BODIPY Photosensitizers*. [PDF]
Chemistry, 2021 Buglak AA +5 more
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