POLONI Roberta

Selected Publications

• “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:1810.08500

• “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;

• ”In operando evidence of deoxygenation in ionic liquid gating of YBa₂Cu₃O_7-x” Perez-Munoz, Schio, Poloni, Fernandez-Martinez, Rivera-Calzada, Cezar, Salas-Colera, Castro, Kinney, Leon, Santamaria, Garcia-Barriocanal and Goldman, PNAS 114, 215-220 (2017)

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

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

• Drisdell, Poloni, McDonald, Pascal, Wan, Pemmaraju, Vlaisavljevich, Odoh, Neaton, Long, Prendergast, Kortright, “Probing the mechanism of CO₂ capture in diamine-appended metal-organic frameworks using measured and simulated X-ray spectroscopy” Phys. Chem. Chem. Phys. 17, 21448 (2015)

• McDonald, Mason, Kong, Bloch, Gygi, Dani, Crocell, Giordanino, Odoh, Drisdell, Vlaisavljevich, Dzubak, Poloni, Schnell, Planas, Lee, Pascal, Wan, Prendergast, Neaton, Smit, Kortright, Gagliardi, Bordiga, Reimer, Long, “Cooperative insertion of CO₂ in diamine-appended metal-organic frameworks” Nature 519, 303 (2015);

• Poloni, Lee, Berger, Smit and Neaton,”Understanding trends in CO₂ adsorption in MOFs with open-metal sites”, JPCL 5, 861 (2014);

• Poloni and Kim, “Predicting low-k zeolite materials“, J. Mater. Chemistry C 2, 2298 (2014);

• Drisdell, Poloni, McDonald, Long, Smit, Neaton, Prendergast and Kortright, “Probing adsorption interactions in metal-organic frameworks using x-ray spectroscopy”, JACS 135, 18183 (2013);

• Planas, Dzubak, Poloni, Lin, McManus, McDonald,  Neaton, Long, Smit and Gagliardi, “The mechanism of carbon dioxide adsorption in an alkylamine-functionalized metal-organic framework”, JACS 135, 7402 (2013);

• Dzubak, Lin, Kim, Swisher, Poloni, Maximoff, Smit and Gagliardi, “Ab-initio carbon capture in open-site metal-organic frameworks”, Nature Chemistry 4, 810 (2012);                         

• Poloni, Smit and Neaton, “Ligand-assisted enhancement of CO₂ capture in metal-organic frameworks”, JACS 134, 6714 (2012);

•  Poloni, Smit and Neaton, ”CO₂ capture by metal-organic frameworks with van der Waals density functionals”, JPCA 116, 4957 (2012);