2 citations · 2 across the 7 of their papers we have counts for
3 papers · 1 filter
PLUMED Tutorials: a collaborative, community-driven learning ecosystem
Gareth A. Tribello, Massimiliano Bonomi, Giovanni Bussi +60
In computational physics, chemistry, and biology, the implementation of new techniques in a shared and open source software lowers barriers to entry and promotes rapid scientific p…
Molecular Fingerprints of Ice Surfaces in Sum Frequency Generation Spectra: a First Principles Machine Learning Study
Margaret L. Berrens, Marcos F. Calegari Andrade, John T. Fourkas +2
Understanding the molecular-level structure and dynamics of ice surfaces is crucial for deciphering several chemical, physical, and atmospheric processes. Vibrational sum-frequency…
Nuclear Quantum Effects on the Electronic Structure of Water and Ice
Margaret Berrens, Arpan Kundu, Marcos F. Calegari Andrade +3
The electronic properties and optical response of ice and water are intricately shaped by their molecular structure, including the quantum mechanical nature of hydrogen atoms. In s…