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Roberta Poloni

12PUBLICATIONS
19CO-AUTHORS
Theoretical quantum chemistryFunctional materialsTheory and design of materialsMetal organic frameworksMain group metal chemistry
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Journal

Publications (12)

Sort by Publication Date:
|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 CO<sub>2</sub> adsorption mechanism in Fe(pz)[Pt(CN)<sub>4</sub>] 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

Pageof 2

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

Frequent Collaborators

3 joint publications

Jose Sanchez Costa

3 joint publications

Bess Vlaisavljevich

2 joint publications

Xavier Blase

1 joint publications

A L Mariano

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