CNRS researcher, Grenoble
Science et Ingénierie des MAtériaux et Procédés
Univ. Grenoble Alpes, Grenoble
1130 rue de la Piscine – BP 75 – F-38402 Saint MARTIN D’HÈRES CEDEX, tel: +33 (0) 476 82 67 25
email: roberta dot poloni at grenoble-inp.fr, roberta.poloni at gmail.com
Research
- Electronic structure ab initio calculations: DFT, density-corrected DFT, Hubbard U, many-body perturbation theory;
- deep learning approaches for functional developments, active learning and materials discovery;
- photoswitches in metal-organic frameworks, sensors using MOFs; spin crossover materials.
Short Bio
01/10/2024: CNRS Research Director (section 07) at SIMaP, UGA, Grenoble
10/02/2022: Habilitation à diriger les recherches (HDR) (PDF)
since 2014: CNRS Researcher (section 05), at SIMaP, Grenoble
2010 – 2013: Postdoc at the University of California at Berkeley and Molecular Foundry (Lawrence Berkeley National Lab), USA
2007 – 2009: Postdoc at the ICMAB, Barcelona, Spain
2004 – 2007: PhD in Physics from Université Claude Bernard Lyon 1, at the ESRF (European Synchrotron Radiation Facility)
Thermodynamics of gas adsorption in MOFs using ab initio calculations Perspective article in International Journal of Quantum Chemistry 116, 569 (2016)
A switchable iron-based coordination polymer toward reversible acetonitrile electro-optical readout Chem. Sci. 10, 6612 (2019)
Tuning Gas Adsorption by Metal Node‐Blocking in Photoresponsive Metal‐Organic Frameworks Chemistry: a European Journal 24, 15167 ( 2018), Editor’s choice: Hot Paper;
Some studies of CO2 capture by MOFs
Combined experiments and calculations of NEXAFS spectra allow to explore and understand the local signature of molecular adsorption at open metal sites in MOF-74 [J. Am. Chem. Soc. 135, 18183, 2013]
Using a van der Waals corrected functional we demonstrate that a chemical bond analysis and electrostatic considerations can be used to predict trends of CO2 binding affinities to MOFs with transition open metal cations [J. Phys. Chem. Letters 5, 861, 2014]
NEXAFS calculations allow to identify the mechanims by which diamine-appended MOFs chemisorb CO2. Spectral changes arise from a quasi-trigonal carbamate that is hydrogen bonded to an amminium cation (insertion structure in Figure) [Phys. Chem. Chem. Phys. 17, 21448, 2015]
Trends in binding energies of CO2 in two families of MOFs computed using the family of vdW functionals developed by Langreth and Lundvist can be rationalized in terms of enhancement factor and the reduced density gradients around CO2 [J. Phys. Chem. A 116, 4957, 2012]
Contact details
roberta.poloni@simap.grenoble-inp.fr
roberta.poloni@gmail.com
1130 rue de la Piscine – BP 75 – F-38402 ST MARTIN D HERES CEDEX
+33 (0) 476 82 67 25
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