Recent Publications

2023

• Informative Training Data for Efficient Property Prediction in Metal-Organic Frameworks by Active Learning, A. Jose, E. Devijver, N. Jakse, R. Poloni, preprint on ChemRxiv 10.26434/chemrxiv-2023-sw9kv;

• An Artificial Neural Network-based Density Functional Approach for Adiabatic Energy Differences in Transition Metal Complexes, J.P. Almeida de Menonca, A. L. Mariano, E. Devijver, N. Jakse, R. Poloni, J. Chem. Theory Comput. 19, 7555 (2023); arXiv:2304.07899 (2023);

• Perspective from a Hubbard U-density corrected scheme towards a spin crossover-mediated change in gas affinity, A. Lorenzo Mariano, Á. Fernández-Blanco, and R. Poloni J. Chem. Phys. 159, 154108 (2023); 10.26434/chemrxiv-2022-7z5r5-v2 (2023);

• Regression Tree-based Active Learning, A. Jose,  J.P. Almeida de Mendonca, E. Devijver, N. Jake, V. Monbet, R. Poloni, Data Min Knowl Disc (2023) and ECML PKDD 2023 (European Conference on Machine Learning and Principles and Practice of Knowledge Discovery in Databases);

• Tree-based Quantile Active Learning for automated discovery of MOFs  A. Jose, E. Devijver, R. Poloni, V. Monbet, N. Jakse AI4Mat, NeurIPS (2023);

• Spin Crossover-Assisted Modulation of Electron Transport in a Single-Crystal 3D Metal–Organic Framework A. Martinez-Martinez, E. Resines-Urien, L. Piñeiro-López, A. Fernández-Blanco, A. L. Mariano, R. Poloni, J. Alberto Rodríguez-Velamazán, E. Carolina Sañudo, E. Burzurí, J. Sánchez Costa Chem. Mater. 35, 6012 (2023);

• Assessing the role of the Kohn-Sham density in the calculation of the low-lying Bethe-Salpeter excitation energies, A. R. Kshirsagar and R. Poloni, J. Phys. Chem. A 127, 2618 (2023); ChemRxiv 10.26434/chemrxiv-2022-18bff;

2022

• 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, José Antonio Real, Jose Sanchez Costa, and Roberta Poloni, J. Alberto Rodríguez-Velamazán, Phys. Chem. Chem. Phys. 25, 11338 (2023); ChemRxiv 10.26434/chemrxiv-2022-bpfzl;

• Hidden ordered structure in the archetypical Fe(pyrazine)[Pt(CN)4] spin-crossover porous coordination compound, A. Fernández-Blanco, L. A. Mariano, L. Piñeiro-López, J. A. Real, J. Sanchez Costa, R. Poloni, J. A. Rodríguez-Velamazán, CrystEngComm 24, 6349 (2022); ChemRxiv 10.26434/chemrxiv-2022-qfvhx;

• Probing the SO₂ adsorption mechanism in Hofmann clathrates via inelastic neutron scattering and density functional theory calculations, A. Fernández-Blanco, L. Piñeiro-López, M. Jiménez-Ruiz, S. Rols, J. A. Real, J. A. Rodríguez-Velamazán, R. Poloni, J. Phys. Chem. C. 126, 8090 (2022); arXiv:2202.01598;

2021

• Twin boundary migration in an individual platinum nanocrystal during catalytic CO oxidation Carnis, Kshirsagar, We, Dupraz, Labat, Texier, Favre, Gao, Oropeza, Gazit, Almos, Campos, Micha, Hensen, Leake, Schulli, Rabkin, Thomas, Poloni, Hofmann, Richard, Nature Commun. 12, 5385 (2021);

• Tunable Proton Conductivity and Color in a Nonporous Coordination Polymer via Lattice Accommodation to Small Molecules  A. Develioglu, E. Resines-Urien, R. Poloni, L. Martín-Pérez, J. Sanchez-Costa, E. Burzurí Avd. Sci. 2102619 (2021);

• Electric field-induced oxygen vacancies in YBa2Cu3O7, L. A. Mariano and R. Poloni, J. Chem. Phys. 154, 224703 (2021);

• Strongly Bound Excitons in Metal-Organic Framework MOF-5: a Many-Body Perturbation Theory Study, A. R. Kshirsagar, X. Blase, C. Attaccalite, R. Poloni J. Phys. Chem. Letters 12, 4045 (2021); ChemRxiv 0.26434/chemrxiv.14034917;

• Improved Spin-State Energy Differences for Fe(II) molecular and crystalline complexes via the Hubbard U-corrected Density, L. A. Mariano, B. Vlaisavljevich, R. Poloni, J. Chem. Theory Comput. 17, 2807 (2021); arXiv arXiv:2101.07035;

• Bethe-Salpeter Study of the Optical Absorption of trans and cis Azobenzene-Functionalized Metal-Organic Frameworks using Molecular and Periodic Models, A. Kshirsagar, C. Attaccalite, X. Blase, J. Li, R. Poloni, J. Phys. Chem. C 125, 7401-7412 (2021); ChemRxiv: 10.26434/chemrxiv.14043881.v1;

2020

• Biased Spin-State Energetics of Fe(II) Molecular Complexes within Density-Functional Theory and the Linear-Response Hubbard U Correction, L. A. Mariano, B. Vlaisavljevich, R. Poloni, J. Chem. Theory Comput. 16, 6755–6762 (2020);

• Divergent Adsorption-Dependent Luminescence of Amino- Functionalized Lanthanide Metal-Organic Frameworks for Highly Sensitive NO2 Sensors A. Gamonal, C. Sun, A. L. Mariano, E. Fernandez-Bartolome, E. SanVicente, B. Vlaisavljevich, J. Castells-Gil, C. Martí-Gastaldo, R. Poloni, R. Wannemacher, J. Cabanillas-Gonzalez, J. Sanchez Costa, J. Phys. Chem. Lett. 11, 3362–3368 (2020); ChemRxiv: https://doi.org/10.26434/chemrxiv.11708364.v2;

• Accurate Prediction of the S1 Excitation Energy in Solvated Azobenzene Derivatives via Embedded Orbital-Tuned Bethe-Salpeter Calculations A. R. Kshirsagar, G. D’Avino, X. Blase, J. Li, R. Poloni, J. Chem. Theory Comput. 16, 2021 (2020); ChemRxiv, https://doi.org/10.26434/chemrxiv.11297615.v1;

earlier

• A switchable iron-based coordination polymer toward reversible acetonitrile electro-optical readout E. Resines-Urien, E. Burzuri, E. Fernandez-Bartolome, M. Garcia-Tunon, P. de la Presa, R. Poloni, S.J. Teat and J. Sanchez-Costa Chem. Sci. 10, 6612 (2019);

• Probing the electric field-induced doping mechanism in YBa2Cu3O7 using computed Cu K-edge x-ray absorption spectra R. Poloni, L. A. Mariano, D. Prendergast and J. Garcia-Barriocanal,  J. Chem.Phys. 149, 234706 (2018);

• The role of impurities in the kinetic persistence of amorphous calcium carbonate : a nanoscopic dynamics view A. Koishi, A. Fernandez-Martinez, B. Ruta, M. Jiménez-Ruiz, R. Poloni, D. di Tommaso, F. Zontone, G. A. Waychunas and G. Montes-Hernandez, J. Phys. Chem.C  122 (29), pp 16983–16991 (2018);

• Tuning Gas Adsorption by Metal Node‐Blocking in Photoresponsive Metal‐Organic Frameworks C-T. Yang, A. R. Kshirsagar, A. Charaf-Eddin, L.-C. Lin, R. Poloni, Chemistry: a European Journal 24, 15167 ( 2018), Editor’s choice: Hot Paper;

• Long-range magnetic order in the porous metal-organic framework Ni(pyrazine)[Pt(CN)4] A. Rodriguez-Velamazan, O. Roubeau, R. Poloni, E. Lhotel, E. Palacios, M. Gonzalez, J. A. Real, Phys. Chem. Chem. Phys. 19, 29084 (2017);

• In operando evidence of deoxygenation in ionic liquid gating of YBa₂Cu₃O_7-x A. Perez-Munoz, P. Schio, R. Poloni, A. Fernandez-Martinez, A. Rivera-Calzada, J. C. Cezar, E. Salas-Colera, G. R. Castro, J. Kinney, C. Leon, J. Santamaria, J. Garcia-Barriocanal and A. M. Goldman, PNAS 114, 215-220 (2017);

• Wetting layer of copper on the tantalum (001) surface M. Dupraz, R. Poloni, K. Ratter, D. Rodney, M. De Santis, B. Gilles, G. Beutier and M. Verdier, Physical Review B 94, 235427 (2016);

• Probing Gas Adsorption in MOFs Using an Efficient Ab Initio Widom Insertion Monte Carlo Method Y. Lee, R. Poloni and J. Kim,  Journal of Computational Chemistry 37, 2808 (2016);

• Thermodynamics of gas adsorption in MOFs using ab initio calculations R. Poloni and J. Kim,  Perspective article in International Journal of Quantum Chemistry 116, 569 (2016);

• Probing the mechanism of CO₂ capture in diamine-appended metal-organic frameworks using measured and simulated X-ray spectroscopy W. Drisdell, R. Poloni, T. McDonald, T. Pascal, L. Wan, C. Pemmaraju, B. Vlaisavljevich, S. Odoh, J. B. Neaton, J. R. Long, D. Prendergast, J. B. Kortright, Physical Chemistry Chemical Physics 17, 21448 (2015);

• Cooperative insertion of CO₂ in diamine-appended metal-organic frameworks T. McDonald, J. Mason, X. Kong, E. Bloch, D. Gygi, A. Dani, V. Crocell, F. Giordanino, S. Odoh, W. Drisdell, B. Vlaisavljevich, A. Dzubak, R. Poloni, S. Schnell, N. Planas, K. Lee, T. Pascal, L. Wan, D. Prendergast, J. B. Neaton, B. Smit, J. B. Kortright, L. Gagliardi, S. Bordiga, J. Reimer, J. R. Long, Nature 519, 303 (2015);

• Understanding trends in CO₂ adsorption in MOFs with open-metal sites R. Poloni, K. Lee, R. Berger, B. Smit and J.B. Neaton, Journal of Physical Chemistry Letters 5, 861 (2014);

• Predicting low-k zeolite materials R. Poloni and J. Kim,  Journal of Materials Chemistry C 2, 2298 (2014);

• Probing adsorption interactions in metal-organic frameworks using x-ray spectroscopy W. Drisdell, R. Poloni, T. M. McDonald, J. R. Long, B. Smit, J. B. Neaton, D. G. Prendergast and J. B. Kortright, Journal of American Chemical Society135, 18183 (2013);

• The mechanism of carbon dioxide adsorption in an alkylamine-functionalized metal-organic framework N. Planas, A.L. Dzubak, R. Poloni, L. Lin, A. McManus, T. McDonald, J. B. Neaton, J. R. Long, B. Smit and L. Gagliardi, Journal of American Chemical Society 135, 7402 (2013);

• Ab-initio carbon capture in open-site metal-organic frameworks A. Dzubak, L. Lin, J. Kim, J. A. Swisher, R. Poloni, S. N. Maximoff, B. Smit and L. Gagliardi, Nature Chemistry 4, 810 (2012);

• Ligand-assisted enhancement of CO₂ capture in metal-organic frameworks R. Poloni, B. Smit and J.B. Neaton, Journal of American Chemical Society 134, 6714 (2012);

• CO₂ capture by metal-organic frameworks with van der Waals density functionals R. Poloni, B. Smit and J. B. Neaton, Journal of Physical Chemistry A 116, 4957 (2012);

• The full list of publications can be found here