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V. M. Caselli, M. Fischer, D. Meggiolaro, E. Mosconi, F. De Angelis, S. D. Stranks, A. Baumann, V. Dyakonov, E. M. Hutter, T. J. Savenije
Charge Carriers Are Not Affected by the Relatively Slow-Rotating Methylammonium Cations in Lead Halide Perovskite Thin Films
J. Phys. Chem. Lett., 10, 5128-5134 (2019)

R. Quintero-Bermudez, A. H. Proppe, A. Mahata, P. Todorović́, S. O.Kelley, F. De Angelis, E. H. Sargent
Ligand-Induced Surface Charge Density Modulation Generates Local Type-II Band Alignment in Reduced-Dimensional Perovskites
J. Am. Chem. Soc., 141, 13459−13467 (2019)

S. Yang, S. Chen, E. Mosconi, Y. Fang, X. Xiao, C. Wang, Y. Zhou, Z. Yu, J. Zhao, Y. Gao, F. De Angelis, J. Huang
Stabilizing halide perovskite surfaces for solar cell operation with wide-bandgap lead oxysalts
Science, 365, 473–478 (2019)

F. Ambrosio, D. Meggiolaro, E. Mosconi, F. De Angelis
Charge Localization, Stabilization, and Hopping in Lead Halide Perovskites: Competition between Polaron Stabilization and Cation Disorder
ACS Energy Lett., 4, 2013−2020 (2019)

Q. Wang, E. Mosconi, C. Wolff, J. Li, D. Neher, F. De Angelis, G. P. Suranna, R. Grisorio, A. Abate
Rationalizing the Molecular Design of Hole‐Selective Contacts to Improve Charge Extraction in Perovskite Solar Cells
Adv. Energy Mater., 1900990 (2019)

G. F. Samu, A. Balog, F. De Angelis, D. Meggiolaro, P. V. Kamat, C. Janáky
Electrochemical Hole Injection Selectively Expels Iodide from Mixed Halide Perovskite Films
J. Am. Chem. Soc., 141, 10812−10820 (2019)

D. Quarta, M. Imran, A.-L. Capodilupo, U. Petralanda, B. van Beek, F. De Angelis, L. Manna, I. Infante, L. De Trizio, C. Giansante
Stable Ligand Coordination at the Surface of Colloidal CsPbBr3 Nanocrystals
J. Phys. Chem. Lett., 10, 3715−3726 (2019)

M. Caputo, N. Cefarin, A. Radivo, N. Demitri, L. Gigli, J. R. Plaisier, M. Panighel, G. Di Santo, S. Moretti, A. Giglia, M. Polentarutti, F. De Angelis, E. Mosconi, P. Umari, M. Tormen, A. Goldoni
Electronic structure of MAPbI3 and MAPbCl3: importance of band alignment
Sci. Rep., 9, 15159 (2019)

D. Meggiolaro, E. Mosconi, A. H. Proppe, R. Quintero-Bermudez, S. O. Kelley, E. H. Sargent, F. De Angelis
Energy Level Tuning at the MAPbI3 Perovskite/Contact Interface Using Chemical Treatment
ACS Energy Lett., 4, 2181−2184 (2019)

D. Meggiolaro, F. Ambrosio, E. Mosconi, A. Mahata, F. De Angelis
Polarons in Metal HalidePerovskites
Adv. Energy Mater., 1902748 (2019)

F. Nunzi, B. Di Erasmo, F. Tarantelli, D. Cappelletti, F. Pirani
The halogen-bond nature in noble gas-dihalogen complexes from scattering experiments and ab initio calculations
Molecules, 2019, 24 (23), 4274

D. Cesario, F. Nunzi, L. Belpassi, F. Pirani, E. Ronca, F. Tarantelli
Chemical Bond Mechanism for Helium Revealed by Electronic Excitation
J. Phys. Chem. A, 2019, 123, 6572-6577

C. Borghesi, E. Radicchi, L. Belpassi, D. Meggiolaro, F. De Angelis, F. Nunzi
The nature of the lead-iodine bond in PbI2: A case study for the modelling of lead halide perovskites
Comput. Theor. Chem., 2019, 1164, 112558

M. Coduri, T. A. Strobel, M. Szafrański, A. Katrusiak, A. Mahata, F. H. Cova, S. Bonomi, E. Mosconi, F. De Angelis, L. Malavasi
Band-Gap Engineering in MASnBr3 and CsSnBr3 Perovskites: Mechanistic Insights through the Application of Pressure
J. Phys. Chem. Lett., 10, 7398-7405 (2019)

L. P. Maffei, C. Cavallotti, A. Caracciolo, N. Balucani, P. Casavecchia
Rate rules for the reactions of oxygen atoms with terminal alkenes
Fuel, 116536 (2019)

A. Caracciolo, G. Vanuzzo, N. Balucani, D. Stranges, P. Casavecchia, L. Pratali Maffei, C. Cavallotti
Combined Experimental and Theoretical Studies of the O(3P) + 1-Butene Reaction Dynamics: Primary Products, Branching Fractions, and Role of Intersystem Crossing
Journal of Physical Chemistry A, 123 (2019) 9934-9956

A. Caracciolo, G. Vanuzzo, P. Recio, N. Balucani, P. Casavecchia
Molecular beam studies of elementary reactions relevant in plasma/ combustion chemistry: O(3 P)+unsaturated hydrocarbons​
Rendiconti Lincei. Scienze Fisiche e Naturali, 30 (2019) 549

M. Rosi, D. Skouteris, N. Balucani, C. Nappi, N. Faginas Lago, L. Pacifici, S. Falcinelli, D. Stranges
An experimental and theoretical investigation of 1-butanol pyrolysis
Frontiers in Chemistry, 7 (2019) 326

A. Caracciolo, G. Vanuzzo, N. Balucani, D. Stranges, S. Tanteri, C. Cavallotti, P. Casavecchia
Crossed molecular beams and theoretical studies of the O(3P) + 1,2-butadiene reaction: Dominant formation of propene + CO and ethylidene + ketene molecular channels
Chinese Journal of Chemical Physics, 32 (2019) 113

S. Battaglia, S. Evangelisti, T. Leininger, F. Pirani, N. Faginas Lago
A novel intermolecular potential to describe the interaction between the azide anion and carbon nanotubes
Diamond & Related Materials (2019)

J. Vekeman, J. Sańchez Marín, A. Sánchez de Merás, I. Garcia Cuesta, N. Faginas Lago
Flexibility in the Graphene Sheet: The Influence on Gas Adsorption from Molecular Dynamics Studies
Journal of Physical Chemistry C 123, 28035-28047 (2019)

A. Lombardi, N. Faginas Lago, V. Aquilanti
The Invariance Approach to Structure and Dynamics: Classical Hyperspherical Coordinates
In: Misra S. et al. (eds) Computational Science and Its Applications – ICCSA 2019. ICCSA 2019. Lecture Notes in Computer Science, 11621, 306-315 (2019)

N. Faginas Lago, Y. Bramastya Apriliyanto, A. Lombardi
Molecular Simulations of CO2/N2/H2O Gaseous Mixture Separation in Graphtriyne Membrane
In: Gervasi O. et al. (eds) Computational Science and Its Applications – ICCSA 2019. ICCSA 2019. Lecture Notes in Computer Science, 11624, 1-14 (2019)

J. Vekeman, N. Faginas Lago, A. Lombardi, A. Sánchez de Merás, I. Garcia Cuesta, M. Rosi
Molecular dynamics of CH4/N2 mixtures on a flexible graphene layer: adsorption and selectivity case study
Frontiers in Chemistry, section Physical Chemistry and Chemical Physics 7, 386 (2019)

L. Monico, L. Sorace, M. Cotte, W. de Nolf, K. Janssens, A. Romani, C. Miliani
Disclosing the Binding Medium Effects and the Pigment Solubility in the (Photo) reduction Process of Chrome Yellows (PbCrO4/PbCr1–x S x O4)
ACS Omega, (2019) 4(4), 6607-6619

C. Petroselli, B. Moroni, S. Crocchianti, R. Selvaggi, R. Vivani, F. Soggia, M. Grotti, F. D’Acapito, D. Cappelletti
Iron Speciation of Natural and Anthropogenic Dust by Spectroscopic and Chemical Methods
Atmosphere, 2019, 10, 8

B. Moroni, S. Crocchianti, C. Petroselli, R. Selvaggi, S. Becagli, R. Traversi, D. Cappelletti
Potential source contribution function analysis of long-range transported aerosols in the Central Mediterranean: a comparative study of two background sites in Italy
Rendiconti Lincei. Scienze Fisiche e Naturali (2019) 30:337–349

G. Massaro, G. Zampini, D. Ruiz-Molina, J. Hernando, C. Roscini, L. Latterini
Thermal Control of Intermolecular Interactions and Tuning of Fluorescent State Energies
J. Phys. Chem. C, 2019, 123, 8, 4632-4637

L. Tarpani, F. Bellezza, P. Sassi, M. Gambucci, A. Cipiciani, L. Latterini
New Insights on the Effects of Surface Functionalization on the Peroxidase Activity of Cytochrome c Adsorbed on Silica Nanoparticles
J. Phys. Chem. B, 2019, 123, 11, 2567-2575

F. Pirani, D. Cappelletti, S. Falcinelli, D. Cesario, F. Nunzi, L. Belpassi, F. Tarantelli
Selective Emergence of the Halogen Bond in Ground and Excited States of Noble‐Gas–Chlorine Systems
Angew. Chem. Int. Ed.. 58, 4195-4199 (2019)

F. Nunzi, D. Cesario, L. Belpassi, F. Tarantelli, L.F. Roncaratti, S. Falcinelli, D. Cappelletti, F. Pirani
Insight into the halogen-bond nature of noble gas-chlorine systems by molecular beam scattering experiments, ab initio calculations and charge displacement analysis
Phys.Chem.Chem.Phys. 21, 7330-7340 (2019)

D. Cappelletti, A. Cinti, A. Nicoziani, S. Falcinelli, F. Pirani
Molecular Beam Scattering Experiments as a Sensitive Probe of the Interaction in Bromine–Noble Gas Complexes
Frontiers Chemistry 7, 320 (2019)

S. G. Motti, D. Meggiolaro, A. J. Barker, E. Mosconi, C. A. R. Perini, J. M. Ball, M. Gandini, M. Kim, F. De Angelis, A. Petrozza
Controlling competing photochemical reactions stabilizes perovskite solar cells
Nature Photonics, 2019, (in press)

S. Fantacci, F. De Angelis
Ab initio modeling of solar cell dye sensitizers: The hunt for red photons continues
Eur. J. Inorg. Chem., 2019, 6, 743

D. Meggiolaro, E. Mosconi, F. De Angelis
Formation of Surface Defects Dominates Ion Migration in Lead-Halide Perovskites
ACS Energy Letters, 2019, 4, 779

S. Borocci, F. Grandinetti, N. Sanna, P. Antoniotti, F. Nunzi
Complexes of the Noble-Gas Atoms with Hydrogen Halides: Theoretical Insights into Weakest Hydrogen and Halogen Bonds
J. Comput. Chem. 2019

E. Radicchi, E. Mosconi, F. Elisei, F. Nunzi, F. De Angelis
Understanding the Solution Chemistry of Lead Halide Perovskites Precursors
ACS Appl. Energy Mater. 2019, 2, 5, 3400-3409

D. Cesario, M. Fortino, T. Marino, F. Nunzi, N. Russo, E. Sicilia
The Role Of The Halogen Bond In Iodothyronine Deiodinase: Dependence On Chalcogen Substitution In Naphthyl‐Based Mimetics
J. Comput. Chem., 2019. 40(8), 944-951

D. Sorbelli, L. Nunes dos Santos Comprido, G. Knizia, A. S. K. Hashmi, L. Belpassi, P. Belanzoni, J. E. Klein
Cationic Gold (I) Diarylallenylidene Complexes: Bonding Features and Ligand Effects
ChemPhysChem, 2019

D. Ricciarelli, Q. M. Phung, L. Belpassi, J.N. Harvey, P. Belanzoni
Understanding the Reactivity of Mn-Oxo Porphyrins for Substrate Hydroxylation: Theoretical Predictions and Experimental Evidence Reconciled
Inorg. Chem., 2019 58, 11, 7345-7356

L. Gregori, D. Sorbelli, L. Belpassi, F. Tarantelli, P. Belanzoni
Alkyne Activation with Gold(III) Complexes: A Quantitative Assessment of the Ligand Effect by Charge-Displacement Analysis
Inorg. Chem. 2019, 58, 5, 3115-3129

A. Singh, E. Radicchi, S. Fantacci, F. De Angelis, A. Gagliardi
Interface Electrostatics of Solid-State Dye-Sensitized Solar Cells: A Joint Drift-Diffusion and Density Functional Theory Study
J. Phys. Chem. C., 2019

A. Bernasconi, A. Rizzo, A. Listorti, A. Mahata, E. Mosconi, F. De Angelis, L. Malavasi
Synthesis, Properties and Modelling of Cs1-xRbxSnBr3 Solid Solution: a New Mixed-cation Lead-free All-Inorganic Perovskite System
Chem. Mater. 2019, 31, 9, 3527-3533

E. Cinquanta, D. Meggiolaro, S. G. Motti, M. Gandini, M.J. Alcocer, Q.A. Akkerman, C. Vozzi, L. Manna, F. De Angelis, A. Petrozza, S. Stagira
S. Ultrafast THz Probe of Photoinduced Polarons in Lead-Halide Perovskites
Phys. Rev. Lett., 2019, 122(16), 166601

Z. Ni, L. Goracci, G. Cruciani, M. Fedorova
Computational solutions in redox lipidomics – Current strategies and future perspectives
Free Radic Biol Med, (2019) [Epub ahead of print]

A. Macchioni
The Middle-Earth between Homogeneous and Heterogeneous Catalysis in Water Oxidation with Iridium
Eur. J. Inorg. Chem. 2019 (2019) 7–17

A. Macchioni
Raffaello Nasini: An Eclectic Chemist Heralding the Interdisciplinary Essence of Inorganic Chemistry
Eur. J. Inorg. Chem. 2019 (2019) 546–549

F. Zaccaria, C. Zuccaccia, R. Cipullo, P.H.M. Budzelaar, A. Macchioni, V. Busico, C. Ehm
BHT-Modified MAO: Cage Size Estimation, Chemical Counting of Strongly Acidic Al Sites, and Activation of a Ti-Phosphinimide Precatalyst
ACS Catal. 9 (2019) 2996–3010

F. Zaccaria, C. Zuccaccia, R. Cipullo, A. Macchioni
Extraction of Reliable Molecular Information from Diffusion NMR Spectroscopy: Hydrodynamic Volume or Molecular Mass?
Chem. – A Eur. J. 25 (2019) 9930–9937

I. Corbucci, F. Zaccaria, R. Heath, G. Gatto, C. Zuccaccia, M. Albrecht, A. Macchioni
Iridium Water Oxidation Catalysts Based on Pyridine-Carbene Alkyl-Substituted Ligands
ChemCatChem. 11 (2019) 5353–5361

M.M. Ghimire, O.C. Simon, L.M. Harris, A. Appiah, R.M. Mitch, V.N. Nesterov, A. Macchioni, C. Zuccaccia, H. Rabaâ, R. Galassi, M.A. Omary
Binary Donor-Acceptor Adducts of Tetrathiafulvalene Donors with Cyclic Trimetallic Monovalent Coinage Metal Acceptors
Inorg. Chem. 58 (2019), 15303-15319

F. Zaccaria, C. Zuccaccia, R. Cipullo, P.H.M. Budzelaar, A. Macchioni, V. Busico, C. Ehm
On the Nature of the Lewis Acidic Sites in “TMA-Free” Phenol-Modified Methylaluminoxane
Eur. J. Inorg. Chem. 2019 (2019) 29–31

L. Sian, A. Guerriero, M. Peruzzini, C. Zuccaccia, L. Gonsalvi, A. Macchioni
Diffusion NMR Studies on the Self-Aggregation of Ru-Arene CAP Complexes: Evidence for the Formation of H-Bonded Dicationic Species in Acetonitrile
Organometallics. (2019)

M. Campanelli, T. Del Giacco, F. De Angelis, E. Mosconi, M. Taddei, F. Marmottini, R. D’Amato, F. Costantino
Solvent-Free Synthetic Route for Cerium (IV) Metal–Organic Frameworks with UiO-66 Architecture and Their Photocatalytic Applications
ACS applied materials & interfaces (2019) 11, 45031-45037

G. Gatto, A. Macchioni, R. Bondi, F. Marmottini, F. Costantino
Post Synthetic Defect Engineering of UiO-66 Metal–Organic Framework with An Iridium (III)-HEDTA Complex and Application in Water Oxidation Catalysis
Inorganics (2019), 7 (10), 123

E. Boccalon, M. Nocchetti, M. Pica, A, Romani and M. Casciola
Composite sodium alginate-ion exchangers as clearing systems for the removal of gypsum efflorences
Applied Clay Science 181 (2019) 105216

M. Nocchetti, M. Pica, B. Ridolfi, A. Donnadio, E. Boccalon, G. Zampini, D. Pietrella and M. Casciola
AgCl-ZnAl Layered Double Hydroxides as Catalysts with Enhanced Photodegradation and Antibacterial Activities
Inorganics 7 (2019) 120

Mujahed, S., Valentini, F., Cohen, S., Vaccaro, L., Gelman, D.
Polymer-Anchored Bifunctional Pincer Catalysts for Chemoselective Transfer Hydrogenation and Related Reactions
(2019) ChemSusChem, 12 (20), pp. 4693-4699

Livingston, A., Trout, B.L., Horvath, I.T., Johnson, M.D., Vaccaro, L., Coronas, J., Babbitt, C.W., Zhang, X., Pradeep, T., Drioli, E., Hayler, J.D., Tam, K.C., Kappe, C.O., Fane, A.G., Szekely, G.
Challenges and directions for green chemical engineering-role of nanoscale materials
(2019) Sustainable Nanoscale Engineering: From Materials Design to Chemical Processing, pp. 1-18

Ferlin, F., Yetra, S.R., Warratz, S., Vaccaro, L., Ackermann, L.
Reusable Pd@PEG Catalyst for Aerobic Dehydrogenative C−H/C−H Arylations of 1,2,3-Triazoles
(2019) Chemistry – A European Journal, 25 (49), pp. 11427-11431

Valentini, F., Kozell, V., Petrucci, C., Marrocchi, A., Gu, Y., Gelman, D., Vaccaro, L.
Formic acid, a biomass-derived source of energy and hydrogen for biomass upgrading
(2019) Energy and Environmental Science, 12 (9), pp. 2646-2664

Bagherzadeh, M., Mahmoudi, H., Ataie, S., Bahjati, M., Kia, R., Raithby, P.R., Vaccaro, L.
Synthesis and characterization of a new zwitterionic palladium complex as an environmentally friendly catalyst for the Heck-Mizoroki coupling reaction in GVL
(2019) Molecular Catalysis, 474, art. no. 110406

El-Harairy, A., Yiliqi, Lai, B., Vaccaro, L., Li, M., Gu, Y.
A Sulfone-Containing Imidazolium-Based Brønsted Acid Ionic Liquid Catalyst Enables Replacing Dipolar Aprotic Solvents with Butyl Acetate
(2019) Advanced Synthesis and Catalysis, 361 (14), pp. 3342-3350

Ferlin, F., Giannoni, T., Zuliani, A., Piermatti, O., Luque, R., Vaccaro, L.
Sustainable Protocol for the Reduction of Nitroarenes by Heterogeneous Au@SBA-15 with NaBH4 under Flow Conditions
(2019) ChemSusChem, 12 (13), pp. 3178-3184

Bagherzadeh, M., Mahmoudi, H., Ataie, S., Hafezi-Kahnamouei, M., Shahrokhian, S., Bellachioma, G., Vaccaro, L.
Synthesis, characterization, and comparison of two new copper(II)complexes containing Schiff-base and diazo ligands as new catalysts in CuAAC reaction
(2019) Inorganica Chimica Acta, 492, pp. 213-220

Santoro, S., Ferlin, F., Ackermann, L., Vaccaro, L.
C-H functionalization reactions under flow conditions
(2019) Chemical Society Reviews, 48 (10), pp. 2767-2782

Trombettoni, V., Franco, A., Sathicq, A.G., Len, C., Romanelli, G.P., Vaccaro, L., Luque, R.
Efficient Liquid-Assisted Grinding Selective Aqueous Oxidation of Sulfides Using Supported Heteropolyacid Catalysts
(2019) ChemCatChem, 11 (10), pp. 2537-2545

Gandeepan, P., Kaplaneris, N., Santoro, S., Vaccaro, L., Ackermann, L.
Biomass-Derived Solvents for Sustainable Transition Metal-Catalyzed C-H Activation
(2019) ACS Sustainable Chemistry and Engineering, 7 (9), pp. 8023-8040

Valentini, F., Mahmoudi, H., Bivona, L.A., Piermatti, O., Bagherzadeh, M., Fusaro, L., Aprile, C., Marrocchi, A., Vaccaro, L.
Polymer-Supported Bis-1,2,4-triazolium Ionic Tag Framework for an Efficient Pd(0) Catalytic System in Biomass Derived γ-Valerolactone
(2019) ACS Sustainable Chemistry and Engineering, 7 (7), pp. 6939-6946

Vaccaro, L., Santoro, S., Luciani, L., Melone, C., Ferlin, F.
Polarclean from waste valorization of Nylon 66 manufacturing: A sustainable solvent for organic synthesis
(2019) Chimica Oggi/Chemistry Today, 37 (1), pp. 60-63

Trombettoni, V., Campana, F., Marrocchi, A., Vaccaro, L.
CHAPTER 5: Sustainable Batch or Continuous-flow Preparation of Biomass-derived Fuels Using Sulfonated Organic Polymers
(2019) RSC Green Chemistry, 2019-January (61), pp. 79-114

Ferlin, F., Van Der Hulst, M.K., Santoro, S., Lanari, D., Vaccaro, L.
Continuous flow/waste-minimized synthesis of benzoxazoles catalysed by heterogeneous manganese systems
(2019) Green Chemistry, 21 (19), pp. 5298-5305

Ferlin, F., Cappelletti, M., Vivani, R., Pica, M., Piermatti, O., Vaccaro, L.
Auzirconium-phosphonate nanoparticles as an effective catalytic system for the chemoselective and switchable reduction of nitroarenes
(2019) Green Chemistry, 21 (3), pp. 614-626

Ferlin, F., Luciani, L., Viteritti, O., Brunori, F., Piermatti, O., Santoro, S., Vaccaro, L.
Polarclean as a sustainable reaction medium for the waste minimized synthesis of heterocyclic compounds
(2019) Frontiers in Chemistry, 7 (JAN), art. no. 659

Mahmoudi, H., Valentini, F., Ferlin, F., Bivona, L.A., Anastasiou, I., Fusaro, L., Aprile, C., Marrocchi, A., Vaccaro, L.
A tailored polymeric cationic tag-anionic Pd(ii) complex as a catalyst for the low-leaching Heck-Mizoroki coupling in flow and in biomass-derived GVL
(2019) Green Chemistry, 21 (2), pp. 355-360

Marrocchi, A., Trombettoni, V., Sciosci, D., Campana, F., Vaccaro, L.
Key trends in sustainable approaches to the synthesis of semiconducting polymers, invited chapter in: Handbook of Organic Materials for Electronic and Photonic Devices
O. Ostroverkhova, Elsevier (2019). ISBN 978-0-08-102284-9

Trombettoni, V., Campana, F., Marrocchi, A., Vaccaro, L.
Sustainable batch or continuous-flow preparation of biomass derived fuels using sulfonated organic polymers, in: Green Synthetic Processes and Procedures
Editor: R. Ballini, RSC, 2019, ISBN:978-1-78801-512-7

L. Ferrero, C. Ritter, D. Cappelletti, B. Moroni, G. Močnik, M. Mazzola, A. Lupi, S. Becagli, R. Traversi, M. Cataldi, R. Neuber, V. Vitale, E. Bolzacchini
Aerosol optical properties in the Arctic: The role of aerosol chemistry and dust composition in a closure experiment between Lidar and tethered balloon vertical profiles
Science of The Total Environment, 686, 452-467 (2019)

B. Moroni, S. Crocchianti, C. Petroselli, R. Selvaggi, S. Becagli, R. Traversi and D. Cappelletti
Potential source contribution function analysis of long-range transported aerosols in the Central Mediterranean: a comparative study of two background sites in Italy
Rend. Fis. Acc. Lincei, 30, 337–349 (2019)