Publications by authors named "Roberta Poloni"

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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, David D O'Regan

J Chem Theory Comput· December 2025

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Solid-State Luminescent Responsive Bilayer Architecture Based on 2D Lanthanide MOFs for Ratiometric NO and SO Monitoring.
Jorge Sangrador-Pérez, Patricia Jiménez-Hernández, Esther Resines-Urien, E Carolina Sañudo, Roberta Poloni

Chemistry· September 2025

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Decoding Framework Dynamics in a Spin Crossover Flexible Metal-Organic Framework.
Ana Martinez-Martinez, Jorge Albalad, Esther Resines-Urien, E Carolina Sañudo, A Lorenzo Mariano, Roberta Poloni

Small· March 2025

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Informative Training Data for Efficient Property Prediction in Metal-Organic Frameworks by Active Learning.
Ashna Jose, Emilie Devijver, Noel Jakse, Roberta Poloni

J Am Chem Soc· March 2024

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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, Noel Jakse, Roberta Poloni

J Chem Theory Comput· November 2023

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CO and CO adsorption mechanism in Fe(pz)[Pt(CN)] probed by neutron scattering and density-functional theory calculations.
Ángel Fernández-Blanco, Lucía Piñeiro-López, Mónica Jiménez-Ruiz, Stephane Rols, José Antonio Real, Roberta Poloni

Phys Chem Chem Phys· April 2023

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Assessing the Role of the Kohn-Sham Density in the Calculation of the Low-Lying Bethe-Salpeter Excitation Energies.
Aseem Rajan Kshirsagar, Roberta Poloni

J Phys Chem A· March 2023

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Tunable Proton Conductivity and Color in a Nonporous Coordination Polymer via Lattice Accommodation to Small Molecules.
Aysegul Develioglu, Esther Resines-Urien, Roberta Poloni, Lucía Martín-Pérez, Jose Sanchez Costa

Adv Sci (Weinh)· November 2021

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Twin boundary migration in an individual platinum nanocrystal during catalytic CO oxidation.
Jérôme Carnis, Aseem Rajan Kshirsagar, Longfei Wu, Maxime Dupraz, Stéphane Labat, Roberta Poloni

Nat Commun· September 2021

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Electric field-induced oxygen vacancies in YBaCuO.
A Lorenzo Mariano, Roberta Poloni

J Chem Phys· June 2021

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Improved Spin-State Energy Differences of Fe(II) Molecular and Crystalline Complexes the Hubbard -Corrected Density.
Lorenzo A Mariano, Bess Vlaisavljevich, Roberta Poloni

J Chem Theory Comput· May 2021

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Strongly Bound Excitons in Metal-Organic Framework MOF-5: A Many-Body Perturbation Theory Study.
Aseem Rajan Kshirsagar, Xavier Blase, Claudio Attaccalite, Roberta Poloni

J Phys Chem Lett· April 2021

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Biased Spin-State Energetics of Fe(II) Molecular Complexes within Density-Functional Theory and the Linear-Response Hubbard Correction.
Lorenzo A Mariano, Bess Vlaisavljevich, Roberta Poloni

J Chem Theory Comput· November 2020

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Divergent Adsorption-Dependent Luminescence of Amino-Functionalized Lanthanide Metal-Organic Frameworks for Highly Sensitive NO Sensors.
Arturo Gamonal, Chen Sun, A Lorenzo Mariano, Estefania Fernandez-Bartolome, Elena Guerrero-SanVicente, Roberta Poloni

J Phys Chem Lett· May 2020

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Accurate Prediction of the S Excitation Energy in Solvated Azobenzene Derivatives via Embedded Orbital-Tuned Bethe-Salpeter Calculations.
Aseem Rajan Kshirsagar, Gabriele D'Avino, Xavier Blase, Jing Li, Roberta Poloni

J Chem Theory Comput· April 2020

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A switchable iron-based coordination polymer toward reversible acetonitrile electro-optical readout.
Esther Resines-Urien, Enrique Burzurí, Estefania Fernandez-Bartolome, Miguel Ángel García García-Tuñón, Patricia de la Presa, Roberta Poloni

Chem Sci· July 2019

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Probing the electric field-induced doping mechanism in YBaCuO using computed Cu K-edge x-ray absorption spectra.
Roberta Poloni, A Lorenzo Mariano, David Prendergast, Javier Garcia-Barriocanal

J Chem Phys· December 2018

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Tuning Gas Adsorption by Metal Node Blocking in Photoresponsive Metal-Organic Frameworks.
Chi-Ta Yang, Aseem Rajan Kshirsagar, Azzam Charaf Eddin, Li-Chiang Lin, Roberta Poloni

Chemistry· October 2018

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Long-range magnetic order in the porous metal-organic framework Ni(pyrazine)[Pt(CN)].
J Alberto Rodríguez-Velamazán, Olivier Roubeau, Roberta Poloni, Elsa Lhotel, Elías Palacios

Phys Chem Chem Phys· November 2017

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In operando evidence of deoxygenation in ionic liquid gating of YBa2Cu3O7-X.
Ana M Perez-Muñoz, Pedro Schio, Roberta Poloni, Alejandro Fernandez-Martinez, Alberto Rivera-Calzada

Proc Natl Acad Sci U S A· January 2017

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Probing gas adsorption in MOFs using an efficient ab initio widom insertion Monte Carlo method.
Youhan Lee, Roberta Poloni, Jihan Kim

J Comput Chem· December 2016

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Probing the mechanism of CO₂ capture in diamine-appended metal-organic frameworks using measured and simulated X-ray spectroscopy.
Walter S Drisdell, Roberta Poloni, Thomas M McDonald, Tod A Pascal, Liwen F Wan

Phys Chem Chem Phys· September 2015

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Cooperative insertion of CO2 in diamine-appended metal-organic frameworks.
Thomas M McDonald, Jarad A Mason, Xueqian Kong, Eric D Bloch, David Gygi, Roberta Poloni

Nature· March 2015

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Understanding Trends in CO2 Adsorption in Metal-Organic Frameworks with Open-Metal Sites.
Roberta Poloni, Kyuho Lee, Robert F Berger, Berend Smit, Jeffrey B Neaton

J Phys Chem Lett· March 2014

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Probing adsorption interactions in metal-organic frameworks using X-ray spectroscopy.
Walter S Drisdell, Roberta Poloni, Thomas M McDonald, Jeffrey R Long, Berend Smit

J Am Chem Soc· December 2013

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