Asymptotic distribution Functional data analysis Molecular dynamics A-density Acid-base equilibria Atomic coordinate Car-Parrinello molecular dynamics simulations Car-Parrinello simulation Common principal components Computational costs Constant of motion Continuum mechanics Continuum model Continuum solvents Density functional theory Dielectric functions Dielectric medium Dynamics Eigenfunctions Electronic density Electronic structure Electronic structure calculations Experimental research First-principles Hilbert-Schmidt operators Interfacial region Kernel methods Kohn-Sham potential Liquids Molecular dynamics simulations