• 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 https://doi.org/10.26434/chemrxiv.14034917.v1,

• 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) in press, ChemRxiv: https://doi.org/10.26434/chemrxiv.11708364.v2 (2020);

• 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) https://doi.org/10.1021/acs.jctc.9b01257 & ChemRxiv, https://doi.org/10.26434/chemrxiv.11297615.v1 (2020);

• 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);  and arXiv:1810.0850;

• 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 B94, 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