Dynamic Electronic Structure Fluctuations in the De Novo Peptide ACC-Dimer Revealed by First-Principles Theory and Machine Learning by Peter Mastracco (13828013)

“…Interpretable ML is then used to investigate which nuclear conformations increase the number of nearly degenerate states. …”

Structure–Property Relationships in MIL-101 MOFs: Influence of Organic Ligands on CO₂ Adsorption by F. Alvarez-Ramírez (22252418)

“…This study investigates the impact of functionalizing MIL-101(Cr) frameworks with a diverse set of 21 carboxylate ligands varying in size, aromaticity, and geometry, alongside an exploration of isostructural variants incorporating different metal ions (Al, Sc, Mn, Fe, Ti, V, and Cr). Using Grand Canonical Monte Carlo simulations combined with Langmuir model fitting, we quantified adsorption capacities and affinities at 298 K, revealing that longer aromatic ligands generally enhance CO₂ uptake by increasing pore volume and promoting π-CO₂ interactions, while compact ligands favor stronger local affinity but lower capacity. …”

Moderating effect results (Model 3). by Ting Qin (1931218)

“…Principal component analysis model, hierarchical regression model and hierarchical linear model were used to verify the relationship between family background, socioeconomic status and children’s education level.…”

Factor load coefficient results table. by Ting Qin (1931218)

“…Principal component analysis model, hierarchical regression model and hierarchical linear model were used to verify the relationship between family background, socioeconomic status and children’s education level.…”

Factor load quadrant distribution diagram. by Ting Qin (1931218)

“…Principal component analysis model, hierarchical regression model and hierarchical linear model were used to verify the relationship between family background, socioeconomic status and children’s education level.…”

Moderating effect results (Model 2). by Ting Qin (1931218)

“…Principal component analysis model, hierarchical regression model and hierarchical linear model were used to verify the relationship between family background, socioeconomic status and children’s education level.…”

Family economic status statistics. by Ting Qin (1931218)

“…Principal component analysis model, hierarchical regression model and hierarchical linear model were used to verify the relationship between family background, socioeconomic status and children’s education level.…”

Principal component weight results table. by Ting Qin (1931218)

“…Principal component analysis model, hierarchical regression model and hierarchical linear model were used to verify the relationship between family background, socioeconomic status and children’s education level.…”

Regression standardized residual normal P-P plot. by Ting Qin (1931218)

“…Principal component analysis model, hierarchical regression model and hierarchical linear model were used to verify the relationship between family background, socioeconomic status and children’s education level.…”

Statistics of parents’ education level. by Ting Qin (1931218)

“…Principal component analysis model, hierarchical regression model and hierarchical linear model were used to verify the relationship between family background, socioeconomic status and children’s education level.…”

Difference slope diagram. by Ting Qin (1931218)

“…Principal component analysis model, hierarchical regression model and hierarchical linear model were used to verify the relationship between family background, socioeconomic status and children’s education level.…”

Moderating effect results (Model 1). by Ting Qin (1931218)

“…Principal component analysis model, hierarchical regression model and hierarchical linear model were used to verify the relationship between family background, socioeconomic status and children’s education level.…”

Pie chart of parents’ work background statistics. by Ting Qin (1931218)

“…Principal component analysis model, hierarchical regression model and hierarchical linear model were used to verify the relationship between family background, socioeconomic status and children’s education level.…”

Hierarchical linear model results table. by Ting Qin (1931218)

“…Principal component analysis model, hierarchical regression model and hierarchical linear model were used to verify the relationship between family background, socioeconomic status and children’s education level.…”

Data screening and preprocessing flow chart. by Ting Qin (1931218)

“…Principal component analysis model, hierarchical regression model and hierarchical linear model were used to verify the relationship between family background, socioeconomic status and children’s education level.…”

Test results of KMO and Bartlett. by Ting Qin (1931218)

“…Principal component analysis model, hierarchical regression model and hierarchical linear model were used to verify the relationship between family background, socioeconomic status and children’s education level.…”

Component matrix table. by Ting Qin (1931218)

“…Principal component analysis model, hierarchical regression model and hierarchical linear model were used to verify the relationship between family background, socioeconomic status and children’s education level.…”

Regulatory effect mechanism diagram. by Ting Qin (1931218)

“…Principal component analysis model, hierarchical regression model and hierarchical linear model were used to verify the relationship between family background, socioeconomic status and children’s education level.…”

Factor load matrix heat map. by Ting Qin (1931218)

“…Principal component analysis model, hierarchical regression model and hierarchical linear model were used to verify the relationship between family background, socioeconomic status and children’s education level.…”

Intervention schedules. by Hang Gao (1457464)

“…Therefore, this study has the potential to improve the healthcare for post-acute ankle sprains patients and might be used for future standardized evidence-based rehabilitation concepts.…”