Chemical fingerprints were developed to relate molecular structural features and physicochemical properties, by their inclusion into QSAR equations [33], and have evolved into one of the most systematic and broadly used methodologies for molecular representation in different computational applications [34]....
Considering the various typesof constraint equations, a general CAMD problem (Molecular and Mixture design) can be formulated as the followingMINLP. Min/Maxfobj(X, Y), subject to Structural constraints : g1(Y) ≤ 0, Pure component property constraints:g2(Y) ≤ 0, ...
Net Ionic Equations | Overview & Examples Ionic Compound Properties & Examples | What is an Ionic Compound? Ammonium Chlorate | Formula, Properties & Uses Dissociation of Ionic Compounds Aluminum Iodide | Formula, Molar Mass & Lewis Structure Aluminum Iodide: Solubility, Reaction & Uses What is an...
Interestingly, ionic strength can also affect the properties of aqueous solutions of native, non-functionalized cellulose nanoparticles obtained without acid hydrolysis (Sim et al.2015; Saarikoski et al.2012; Rahmini et al.2020; Arola et al.2022). For example, Sim et al. (2015) demonstrated t...
[98]. In three experimental circumstances, they discovered that germination decreased with a rise in the ionic concentrations for each of the 10 common flax genotypes they examined. As anticipated, it was discovered that low-concentration treatments with neutral salt and alkaline salt had little ...
Formation of spontaneous asphaltene stabilised water in oil micro-emulsions and its effect on the fluid viscosity. (a) FTIR spectra of blank petroleum fluid and after contact with DI water, 1 M HS and 0.1 M LS brines, and CaCl2and NaCl brines with ionic strength of 0.1 M. The ...
Drug designing and development is an important area of research for pharmaceutical companies and chemical scientists. However, low efficacy, off-target del
interionic correlations in the former case: the higher energy barriers for a single proton hop in FCC—due to its larger packing density55, and resulting in a slightly smaller ionic diffusivity—may be effectively decreased by a cooperative motion of two or more protons (as already observed ...
Multivariate imputation by chained equationsMICEMultiple imputation method used to complete missing data values in a data set, under the assumption that they are missing at random.Buuren and Groothuis-Oudshoorn (2011) Natural language processsingNLPAI techniques that focus on enabling computers to under...
Molecular dynamics (MD) creates a “trajectory”: the configurations are obtained by following the evolution of the system in time by applying the classical equations of motion. The alternative, Monte Carlo (MC) method produces the configurations randomly: a starting configuration is perturbed and ...