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Moreover, the inclusion of industrial byproducts not only contributes to the mechanical properties but also supports the sustainability and cost-effectiveness of the construction materials. The exploration of these parameters is crucial for optimizing the mechanical properties of AA-UHPC and ensuring its...
A Molecular Transformer casts chemical reaction prediction as a language modeling task31. We have encoded chemical reactions as sentences using reaction SMILES representation18 of reactants, reagents as well as solvents and catalysts, along with the products. We have modeled forward- or retro-...
The environmental fate of chemical substances is determined by partitioning between environmental compartments, and by transport and degradation processes. In this context, long range transport potential and persistence are important characteristics of the compound behaviour [1-7]. Besides specialized models...
pathogenic bacteria and heat46. Herein, we applied the MD random forest model to predict the effect of 6''-O-malonyldaidzin on the lifespan ofC. elegans.6''-O-Malonyldaidzin is an o-glycoside derivative of daidzein found in food products such as soybean, miso, soy milk and soy yoghurt...
On the other hand, although ROS have traditionally been thought as harmful by-products of res- piratory metabolism, that notion has slowly given way to a more nuanced view of ROS as important signaling molecules [1]. In this context, a new functional role for Aledo et al. BMC ...
1.2. Hydration mechanisms and modeling of cement Cement hydration is a complex physico-chemical procedure, in which the mineralogical phases of anhydrous cement, such as C3S, C2S, C3A, C4AF and gypsum, react with water to form the hydration products, filling the pore structure and increasing ...
thermodynamic equilibria of all possible oxidation–reduction reactions between the respective metal, its reactants (i.e. water and metal ions or dissolved gaseous species in solution) and the reaction products (e.g. oxide and hydroxides, hydrides) as function of pH and electrochemical potential [...
More broadly, theRoostframework’s ability to handle multisets of various sizes makes it applicable to other important problems in material science such as the prediction of the major products of inorganic reactions56. We believe that recasting more problems in material science into this language of...
Any response to a drug that is noxious, unintended and occurs at doses normally used in humans for the prophylaxis, diagnosis or therapy of disease. FIRST-ORDER REACTION First-order kinetics reflects an enzymatic or chemical reaction in which the rate is directly proportional to the concentration...