Publications by authors named "Eric Fonseca"

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Discovery of Spin-Crossover Materials with Equivariant Graph Neural Networks and Relevance-Based Classification.
Angel Albavera-Mata, Pawan Prakash, Jason B Gibson, Eric Fonseca, Sijin Ren

J Chem Theory Comput· April 2025

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Incorporating solvent effects in DFT: insights from cation exchange in faujasites.
An T Ta, Ayoub Daouli, R Seaton Ullberg, Eric Fonseca, Vanessa Proust

Phys Chem Chem Phys· May 2024

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Computational Design of Low Melting Eutectics of Molten Salts: A Combined Machine Learning and Thermodynamic Modeling Approach.
Ashwin Ravichandran, Shreyas Honrao, Stephen Xie, Eric Fonseca, John W Lawson

J Phys Chem Lett· January 2024

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Ligand Optimization of Exchange Interaction in Co(II) Dimer Single Molecule Magnet by Machine Learning.
Sijin Ren, Eric Fonseca, William Perry, Hai-Ping Cheng, Xiao-Guang Zhang

J Phys Chem A· February 2022

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