2 papers
cond-mat.mtrl-sci2026
Quantum-Information Measure of Electron Localization
Stefano Pittalis, Filippo Troiani, Celestino Angeli +2
Understanding electron localization in molecules and materials plays a central role in electronic structure theory, and will increase in importance with the rise of data-driven app…
physics.chem-ph2024
Scalable molecular simulation of electrolyte solutions with quantum chemical accuracy
Junji Zhang, Joshua Pagotto, Tim Gould +1
Electrolyte solutions play critical role in a vast range of important applications, yet an accurate and scalable method of predicting their properties without fitting to experiment…