As the most important solvent, water has been at the center of interest since the advent of
computer simulations. While early molecular dynamics and Monte Carlo simulations had to …

Foundations of nanofluidics can enable advances in diverse applications such as water
desalination, energy harvesting, and biological analysis. Dynamically manipulating …

Training accurate machine learning potentials requires electronic structure data
comprehensively covering the configurational space of the system of interest. As the …

Sampling reference data is crucial in machine learning potential (MLP) construction.
Inadequate coverage of local configurations in reference data may lead to unphysical …

Chemical reactions are among the most fundamental phenomena within the field of
chemistry. In many contexts, reactions are conducted or occur in condensed phase …

A área de pesquisa em estrutura eletrônica de materiais possui um longo histórico no
IFUSP que se iniciou no final da década de 1960 e na década de 1970. É muito difícil contar …