Roberta Poloni

Publication Activity (10 Years)

Years Active: 2018-2024
Publications (10 Years): 13

Top Topics

Density Functional Theory

Room Temperature

Total Knee Arthroplasty

Energy Transfer

Top Venues

Journal of chemical theory and computation

The journal of physical chemistry letters

Journal of the American Chemical Society

The journal of physical chemistry. A

This page only lists publications with an associated author ORCID identifier.

Publications

Ashna Jose, Emilie Devijver, Noel Jakse, Roberta Poloni
Informative Training Data for Efficient Property Prediction in Metal-Organic Frameworks by Active Learning. Journal of the American Chemical Society (2024)
Ashna Jose, Emilie Devijver, Noel Jakse, Roberta Poloni
Informative Training Data for Efficient Property Prediction in Metal-Organic Frameworks by Active Learning. Journal of the American Chemical Society 146 (9) (2024)
João Paulo Almeida de Mendonça, Lorenzo Antonio Mariano, Emilie Devijver, Noel Jakse, Roberta Poloni
Artificial Neural Network-Based Density Functional Approach for Adiabatic Energy Differences in Transition Metal Complexes. Journal of chemical theory and computation (2023)
Aseem Rajan Kshirsagar, Roberta Poloni
Assessing the Role of the Kohn-Sham Density in the Calculation of the Low-Lying Bethe-Salpeter Excitation Energies. The journal of physical chemistry. A (2023)
Aseem Rajan Kshirsagar, Roberta Poloni
Assessing the Role of the Kohn-Sham Density in the Calculation of the Low-Lying Bethe-Salpeter Excitation Energies. The journal of physical chemistry. A 127 (11) (2023)
Ángel Fernández-Blanco, Lucía Piñeiro-López, Mónica Jiménez-Ruiz, Stephane Rols, Jose Antonio Real, José Sánchez Costa, Roberta Poloni, Jose Alberto Rodríguez-Velamazán
CO and CO 2 adsorption mechanism in Fe(pz)[Pt(CN) 4 ] probed by neutron scattering and density-functional theory calculations. Physical chemistry chemical physics : PCCP (2023)
Lorenzo A Mariano, Bess Vlaisavljevich, Roberta Poloni
Improved Spin-State Energy Differences of Fe(II) Molecular and Crystalline Complexes via the Hubbard U-Corrected Density. Journal of chemical theory and computation 17 (5) (2021)
Aseem Rajan Kshirsagar, Xavier Blase, Claudio Attaccalite, Roberta Poloni
Strongly Bound Excitons in Metal-Organic Framework MOF-5: A Many-Body Perturbation Theory Study. The journal of physical chemistry letters 12 (16) (2021)
Lorenzo A Mariano, Bess Vlaisavljevich, Roberta Poloni
Biased Spin-State Energetics of Fe(II) Molecular Complexes within Density-Functional Theory and the Linear-Response Hubbard U Correction. Journal of chemical theory and computation 16 (11) (2020)
Aseem Rajan Kshirsagar, Gabriele D'Avino, Xavier Blase, Jing Li, Roberta Poloni
Accurate Prediction of the S1 Excitation Energy in Solvated Azobenzene Derivatives via Embedded Orbital-Tuned Bethe-Salpeter Calculations. Journal of chemical theory and computation 16 (4) (2020)
Arturo Gamonal, Chen Sun, A Lorenzo Mariano, Estefania Fernandez-Bartolome, Elena Guerrero-SanVicente, Bess Vlaisavljevich, Javier Castells-Gil, Carlos Martí-Gastaldo, Roberta Poloni, Reinhold Wannemacher, Juan Cabanillas-González, José Sánchez Costa
Divergent Adsorption-Dependent Luminescence of Amino-Functionalized Lanthanide Metal-Organic Frameworks for Highly Sensitive NO2 Sensors. The journal of physical chemistry letters 11 (9) (2020)
Esther Resines-Urien, Enrique Burzurı, Estefania Fernandez-Bartolome, Miguel Ángel García García-Tuñón, Patricia de la Presa, Roberta Poloni, Simon J Teat, José Sánchez Costa
A switchable iron-based coordination polymer toward reversible acetonitrile electro-optical readout. Chemical science 10 (27) (2019)
Roberta Poloni, A Lorenzo Mariano, David Prendergast, Javier Garcia-Barriocanal
Probing the electric field-induced doping mechanism in YBa2Cu3O7 using computed Cu K-edge x-ray absorption spectra. The Journal of chemical physics 149 (23) (2018)