Explores classical and quantum models to understand heat capacity in solids and discusses the relation between heat capacities at constant volume and pressure.
Summarizes Generalized Gradient Approximations, Meta-GGAs, Hybrid functionals, First-Principles Molecular Dynamics, QM/MM simulations, and important features of Quantum Chemistry calculations.
Explores enhancing machine learning predictions by refining error metrics and applying constraints for improved accuracy in electron density predictions.
Explores models for plastic deformation in glassy and semi-crystalline polymers, including the Eyring model and the influence of secondary transitions.