39 citations · 85 across the 9 of their papers we have counts for
9 papers
Predicting Spin-Crossover Behavior in Metal-Organic Frameworks from Limited and Noisy Data Using Quantile Active Learning
Ashna Jose, Emilie Devijver, Martin Uhrin +2
Spin-crossover (SCO) metal-organic frameworks (MOFs) hold great promise for sensing, spintronics, and gas-related applications, however, only a small number of SCO-active examples…
Molecular-based coordination polymer as reversible and precise acetonitrile electro-optical readout
Esther Resines-Urien, Enrique Burzurí, Estefania Fernandez-Bartolome +5
Efficient detection of harmful organic volatile compounds is a major health and environmental need in industrialized societies. Tailor-made metal-organic frameworks and other coord…
An Artificial Neural Network-based Density Functional Approach for Adiabatic Energy Differences in Transition Metal Complexes
Joao Paulo Almeida de Mendonca, Lorenzo A. Mariano, Emilie Devijver +2
During the past decades, approximate Kohn-Sham density-functional theory schemes garnered many successes in computational chemistry and physics; yet the performance in the predicti…
Probing the SO adsorption mechanism in Hofmann clathrates via inelastic neutron scattering and density functional theory calculations
Ángel Fernández-Blanco, Lucía Piñeiro-López, Mónica Jiménez-Ruiz +4
The adsorption mechanism of SO2 in the Hofmann-like coordination polymer Fe(pz)[Pt(CN)4] is studied using inelastic neutron scattering and density functional theory calculations. W…
Improved Spin-State Energy Differences of Fe(II) molecular and crystalline complexes via the Hubbard U-corrected Density
Lorenzo A. Mariano, Bess Vlaisavljevich, Roberta Poloni
We recently showed that the DFT+U approach with a linear-response U yields adiabatic energy differences biased towards high spin [Mariano et al. J. Chem. Theory Comput. 2020, 16, 6…
Electric field-induced oxygen vacancies in YBa2Cu3O7
Lorenzo A. Mariano, Roberta Poloni
The microscopic doping mechanism behind the superconductor-to-insulator transition of a thin film of YBa2Cu3O7 was recently identified as due to the migration of O atoms from the C…
Probing the electric field-induced doping mechanism in YBa2Cu3O7 using computed Cu K-edge x-ray absorption spectra
Roberta Poloni, Lorenzo A. Mariano, David Prendergast +1
We recently demonstrated that the superconductor-to-insulator transition induced by ionic liquid gating of the high temperature superconductor YBa2Cu3O7 (YBCO) is accompanied by a…
Ab initio study of charge doping effect on 1D polymerization of C60
Roberta Poloni, Alfonso San Miguel, Maria Victoria Fernandez-Serra
We study the interplay between charge doping and intermolecular distance in the polymerization of C60 fullerene chains by means of density functional theory (DFT)-based first princ…
Comment on "Direct evidence for hidden one-dimensional Fermi surface of hexagonal K0.25WO3"
Roberta Poloni, Enric Canadell, Jean Paul Pouget
We comment a recent work titled "Direct evidence for hidden one-dimensional Fermi surface of hexagonal K0.25WO3". In this paper the authors report photoemission and theoretical res…