11 citations · 11 across the 3 of their papers we have counts for
3 papers
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…
High-Throughput Condensed-Phase Hybrid Density Functional Theory for Large-Scale Finite-Gap Systems: The SeA Approach
Hsin-Yu Ko, Marcos F. Calegari Andrade, Zachary M. Sparrow +2
High-throughput DFT calculations are key to screening existing/novel materials, sampling potential energy surfaces, and generating quantum mechanical data for machine learning. By…