Embedding Self-Regulation Instruction Within Fractions Intervention for Third Graders With Mathematics Difficulties.

The purpose of this study was to explore the efficacy of fractions intervention with and without an embedded self-regulation (SR) component for third-grade students at risk for mathematics disabilities. Fractions intervention focused on magnitude understanding and word problems. Embedded SR was designed to support a growth mindset (fostering belief that intellectual and academic abilities can be developed) along with SR processes in which students set goals, self-monitor, and use strategies to engage motivationally, metacognitively, and behaviorally through challenging tasks. Students (n = 69) were randomly assigned to business-as-usual control and the two versions of fractions intervention. Multilevel models, accounting for the nested structure of the data, identified a moderation effect on fraction word problems: For students receiving fractions intervention with embedded SR, response to intervention was robust across the continuum of students' pretest word problem skill; by contrast, without SR, response to fractions intervention depended on students' pretest word problem skill. On the remaining outcomes, results reflected stronger outcomes when fractions intervention embedded SR instruction without moderation.

Defined-Sector Explicit Solvent in Continuum Cluster Model for Computational Prediction of pKa: Consideration of Secondary Functionality and Higher Degree of Solvation.

Benchmark accuracy for prediction of first and second dissociation constants (pKa1 and pKa2 values) is realized with the recently developed Defined-Sector Explicit Solvent in Continuum Cluster Model. The model provides a systematic basis for inclusion of explicit solvation, essential for accurate prediction of dissociation constants using computational continuum model approaches. The DSES-CC model is demonstrated by considering the structure-to-chemical affinity relationship of the carboxyl functional group and is shown to provide predictability with mean absolute error of 0.5 pK units across a wide array of carboxylic acid functionality.