12 citations · 12 across the 2 of their papers we have counts for
3 papers
How Accurately Can We Describe Spin Crossover?
Angel Albavera-Mata, Daniel Mej{í}a-Rodr{í}guez, Niranjan Govind +3
The complicated physicochemical properties of metal complexes that exhibit thermal spin crossover make it difficult for routine electronic structure calculations to yield an accura…
Discovery of Spin-Crossover Candidates with Equivariant Graph Neural Networks and Relevance-Based Classification
Angel Albavera-Mata, Pawan Prakash, Jason B. Gibson +7
Swift discovery of spin-crossover materials for their potential application in quantum information devices requires techniques which enable efficient identification of suitably bis…
Some Problems in Density Functional Theory
Jeffrey Wrighton, Angel Albavera-Mata, Hector Francisco Rodriguez +4
Though calculations based on density functional theory (DFT) are used remarkably widely in chemistry, physics, materials science, and biomolecular research and though the modern fo…