Roberta Poloni
12PUBLICATIONS
19CO-AUTHORS
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Publications (12)
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|Dec 21, 2025
Failure of Hund's J in Contemporary DFT+U+J: Insights from Spin-Crossover Fe(II) Complexes.Lórien MacEnulty, João Paulo Almeida de Mendonça, Roberta Poloni
|Feb 26, 2024
Informative Training Data for Efficient Property Prediction in Metal-Organic Frameworks by Active Learning.Ashna Jose, Emilie Devijver, Noel Jakse
|Oct 19, 2023
Perspective from a Hubbard U-density corrected scheme towards a spin crossover-mediated change in gas affinity.A L Mariano, A Fernández-Blanco, R Poloni
|Oct 16, 2023
Artificial Neural Network-Based Density Functional Approach for Adiabatic Energy Differences in Transition Metal Complexes.João Paulo Almeida de Mendonça, Lorenzo Antonio Mariano, Emilie Devijver
|Apr 04, 2023
CO and CO2 adsorption mechanism in Fe(pz)[Pt(CN)4] probed by neutron scattering and density-functional theory calculations.Ángel Fernández-Blanco, Lucía Piñeiro-López, Mónica Jiménez-Ruiz
|Mar 13, 2023
Assessing the Role of the Kohn-Sham Density in the Calculation of the Low-Lying Bethe-Salpeter Excitation Energies.Aseem Rajan Kshirsagar, Roberta Poloni
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Frequent Collaborators
3 joint publications
Jose Sanchez Costa
3 joint publications
Bess Vlaisavljevich
2 joint publications
Xavier Blase
1 joint publications
A L Mariano
1 joint publications
A Fernández-Blanco
1 joint publications
Esther Resines-Urien
1 joint publications
Enrique Burzurí
1 joint publications
Estefania Fernandez-Bartolome
1 joint publications
Patricia de la Presa
1 joint publications
Simon J Teat
