21 citations · 21 across the 3 of their papers we have counts for
3 papers
From Heuristics to Machine Learning: The Performance Ceiling for Single-Ion Magnets and Its Electronic Origin
Federico Zahariev, Regina Pereyra, Vassiliki-Alexandra Glezakou +1
Machine learning (ML) is expected to speed up the discovery of single-ion magnets (SIMs), but does the structural information available before synthesis allow such predictions? For…
Fragmentation of Virtual Orbitals for Quantum Computing: Reducing Qubit Requirements through Many-Body Expansion
Federico Zahariev, Vassiliki-Alexandra Glezakou, Mark S. Gordon
We introduce quantum virtual-orbital fragmentation (Q-FVO), a systematic method for reducing the largest active space in correlated quantum-chemistry calculations. The complete occ…
How collective phenomena impact CO2 reactivity and speciation in different media
Daniela Polino, Emanuele Grifoni, Roger Rousseau +2
CO2 has attracted considerable attention in the recent years due to its role in the greenhouse effect and environmental management. While its reaction with water has been studied e…