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PAPERS (alphabetical order)

YEAR: 2019, 20182017, 2016, 2015


  1. "Ab initio modeling of solar cell dye sensitizers: The hunt for red photons continues" Fantacci, S.; De Angelis, F.; Eur. J. Inorg. Chem. 2019, 6, 743-750. (link)
  2. "Formation of Surface Defects Dominates Ion Migration in Lead-Halide Perovskites" Meggiolaro, D.; Mosconi, E.; De Angelis, F.; ACS Energy Lett. 2019, 4, 779-785. (link)
  3. "Influence of Disorder and Anharmonic Fluctuations on the Dynamical Rashba Effect in Purely Inorganic Lead-Halide Perovskites" Marronnier A.; Roma G.; Carignano M. A.; Bonnassieux Y.; Katan C.; Even J.; Mosconi E.; De Angelis F.; J. Phys. Chem. C, 2019, 123, 291-298. (link)
  4. "Iron Speciation of Natural and Anthropogenic Dust by Spectroscopic and Chemical Methods" Petroselli, C.; Moroni, B.; Crocchianti, S.; Selvaggi, R.; Vivani, R.; Soggia, F.; Soggia, F.; Grotti, M.; d'Acapito, F.; Cappelletti, D.; Atmosphere 2019, 10, 8. (link)
  5. "Novel cyclometallated 5-pi-delocalized donor-1,3-di(2-pyridyl)benzene platinum(II) complexes with good second-order nonlinear optical properties" Fontani, M.; Garoni, E.; Colombo, A.; Dragonetti, C.; Fantacci, S.; Doucet, H.; Soule, J.F.; Boixel, J.; Guerchais, V.; Roberto, D.; Dalton Trans. 2019, 48, 202-208. (link)
  6. "Nutritional and lipidomics biomarkers of docosahexaenoic acid-based multivitamin therapy in pediatric NASH" Torquato, P.; Giusepponi, D.; Alisi, A.; Galarini, R.; Bartolini, D.; Piroddi, M.; Goracci, L.; Di Veroli, A.; Cruciani, G.; Crudele, A.; Nobili, V.; Galli, F.; Scientific Reports 2019, 9, 2045. (link)
  7. "Perylenetetracarboxy-3,4:9,10-diimide derivatives with large two-photon absorption activity" Garoni, E.; Nisic, F.; Colombo, A.; Fantacci, S.; Griffini, G.; Kamada, K.; Roberto, D.; Dragonetti, C.; New J. Chem. 2019, 43, 1885-1893. (link)
  8. "We Editors Are Authors, Too" Chen L. X.; Christopher P.; De Angelis F.; Jin S.; Hu Y. S.; Park N. G.; Sarma D. D.; Sun Y. K.; Kamat P. V.; ACS Energy Lett., 2019, 4, 249-250. (link)


  1. "A theoretical study on cyclacenes: Analytical tight-binding approach" Battaglia, S.; Le, H-A.; Bendazzoli, G.L.; Faginas-Lago, N.; Leininger, T.; Evangelisti, S.; Int J Quantum Chem.,  2018, 118:e25569. (link)
  2. "Airborne bacteria and persistent organic pollutants associated with an intense Saharan dust event in the Central Mediterranean" Federici, E.; Petroselli, C.; Montalbani, E.; Casagrande, C.; Ceci, E.; Moroni, B.; La Porta, G.; Castellini, S.; Selvaggi, R.; Sebastiani, B.; Crocchianti, S.; Gandolfi, I.; Franzetti, A.; Cappelletti, D.; Sci. Total Environ. 2018, 645, 401-410. (link)
  3. "Arachidonic acid to docosahexaenoic acid ratio (AA/DHA): a strong clinical outcome predictor in DHA-based nutritional therapy of pediatric NASH" Torquato, P.; Giusepponi, D.; Alisi, A.; Galarini, R.; Bartolini, D.; Piroddi, M.; Crudele, A.; Cruciani, G.; Nobili, V.; Galli, F.; Free Radic. Biol. Med. 2018, 120, S122. (link)
  4. "Charge-Displacement Analysis via Natural Orbitals for Chemical Valence in the Four-Component Relativistic Framework" De Santis, M.; Rampino, S.; Quiney, H.M.; Belpassi, L .; Storchi, L.; J. Chem. Theory Comput.,  2018, 14, 1286–1296. (link)
  5. "Chirality in molecular collision dynamics" Lombardi, A.; Palazzetti, F.; J. Phys.: Condens. Matter  2018, 30, 063003. (link)
  6. "Clues from defect photochemistry" De Angelis, F.; Petrozza, A.; Nat. Mater.,  2018, 17, 383–384. (link)
  7. "Cooperative role of halogen and hydrogen bonding in the stabilization of water adducts with apolar molecules" De Santis, M.; Nunzi, F.; Cesario, D.; Belpassi, L.; Tarantelli, F.; Cappelletti D.; Piranib F.; New Journal of Chemistry, 2018, 42, 10603-10614. (link)
  8. "Correction to: Relativistic quantum chemistry involving heavy atoms" De Santis, M.; Belapassi, L.; Tarantelli, F.; Storchi, L.; Rendiconti Lincei. Scienze fisiche e naturali, 2018, 29, 923-923. (link)
  9. "Delving into the Polar Lipidome by Optimized Chromatographic Separation, High-Resolution Mass Spectrometry, and Comprehensive Identification with Lipostar: Microalgae as Case Study" La Barbera, G.; Antonelli, M.; Cavaliere, C.; Cruciani, G.; Goracci, L.; Montone, C.M.; Piovesana, S.; Lagana, A.; Capriotti, A.L.; Anal. Chem. 2018, 90, 12230-12238. (link)
  10. "Design of cyclometallated 5-pi-delocalized donor-1,3-di(2-pyridyl)benzene platinum(II) complexes with second-order nonlinear optical properties" Baggi, N.; Garoni, E .; Colombo, A.; Dragonetti, C.; Righetto, S.; Roberto, D.; Boixel, J.; Guerchais, V.; Fantacci, S.; Polyhedron,  2018, 140, 74–77. (link)
  11. "Disentangling the major source areas for an intense aerosol advection in the Central Mediterranean on the basis of Potential Source Contribution Function modeling of chemical and size distribution measurements" Petroselli, C.; Crocchianti, S.; Moroni, B.; Castellini, S.; Selvaggi, R.; Nava, S.; Calzolai, G.; Lucarelli, F.; Cappelletti, D.; Atmospheric Research  2018, 204, 67–77. (link)
  12. "Dynamical Rashba Band Splitting in Hybrid Perovskites Modeled by Local Electric Fields" Etienne, T.; Mosconi, E.; De Angelis, F.; J. Phys. Chem. C  2018, 122, 124–132. (link)
  13. "Dye-Sensitized Photocatalytic Hydrogen Generation: Efficiency Enhancement by Organic Photosensitizer-Coadsorbent Intermolecular Interaction" Manfredi, N.; Monai, M.; Montini, T.; Peri, F.; De Angelis, F.; Fornasiero, P.; Abbotto, A.; ACS Energy Lett.  2018, 3, 85–91. (link)
  14. "Electrostatic recognition in substrate binding to serine proteases" Waldner, B.J.; Kraml, J.; Kahler, U.; Spinn, A.; Schauperl, M.; Podewitz, M.; Fuchs, J.E.; Cruciani, G.; Liedl, K.R.; J. Mol. Recognit. 2018, 31, e2727. (link)
  15. "Energy Research Outlook. What to Look for in 2018" Chen, L.; De Angelis, F.; Jin, S.; Sun, Y-K.; Kamat, P.V.; ACS Energy Lett.  2018, 3, 261–263. (link)
  16. "Exploring the Limits of Three-Dimensional Perovskites: The Case of FAPb(1-x)Sn(x)Br(3)" Pisanu, A.; Mahata, A.; Mosconi, E.; Patrini, M.; Quadrelli, P.; Milanese, C.; De Angelis, F.; Malavasi, L.; ACS Energy Lett.  2018, 3, 1353–1359. (link)
  17. "First-Principles Modeling of Bismuth Doping in the MAPbI3 Perovskite" Mosconi, E.; Merabet, B.; Meggiolaro, D.; Zaoui, A.; De Angelis, F.; J. Phys. Chem. C, 2018, 122, 14107–14112. (link)
  18. "First-Principles Modeling of Defects in Lead Halide Perovskites: Best Practices and Open Issues" Meggiolaro, D.; De Angelis F.; ACS Energy Lett., 2018, 3, 2206–2222. (link)
  19. "From Experiments to a Fast Easy-to-Use Computational Methodology to Predict Human Aldehyde Oxidase Selectivity and Metabolic Reactions" Cruciani, G.; Milani, N.; Benedetti, P.; Lepri, S.; Cesarini, L.; Baroni, M.; Spyrakis, F.; Tortorella, S.; Mosconi, E.; Goracci, L.; J. Med. Chem.  2018, 61, 360–371. (link)
  20. "Hydration and alkoxylation of alkynes catalyzed by NHC-Au-OTf" Gatto, M.; Baratta, W.; Belanzoni, P.; Belpassi, L.; Del Zotto, A.; Tarantelli, F.; Zuccaccia, D.; Green Chem.  2018, 20, 2125-2134. (link)
  21. "Infra-red Dielectric Screening Determines the Low Exciton Binding Energy of Metal-halide Perovskites" Umari, P.; Mosconi, E.; De Angelis F.; J. Phys. Chem. Lett.  2018, 9, 620–627. (link)
  22. "Iodine chemistry determines the defect tolerance of lead-halide perovskites" Meggiolaro, D.; Motti, S.G.; Mosconi, E.; Barker, A.J.; Ball, J.; Perini, C.A.R.; Deschler, F.; Petrozza, A.; De Angelis, F.; Energy Environ. Sci.  2018, 11, 702-713. (link)
  23. "Ionotronic Halide Perovskite Drift-Diffusive Synapses for Low-Power Neuromorphic Computation" John R. A.; Yantara N.; Ng Y. F.; Narasimman G.; Mosconi E.; Meggiolaro D.; Kulkarni M. R.; Gopalakrishnan P. K.; Nguyen C. A.; De Angelis F.; Mhaisalkar S. G.; Basu A.; Mathews N.; Adv. Mater2018, 30, 1805454. (link)
  24. "Large electrostrictive response in lead halide perovskites" Chen, B.; Li, T.; Dong, Q.; Mosconi, E.; Song, J.; Chen, Z.; Deng, Y.; Liu, Y.; Ducharme, S.; Gruverman, A.; De Angelis, F.; Huang, J.; Nat. Mater. 2018, 17, 1020-1026. (link)
  25. "Ligand Effect on Bonding in Gold(III) Carbonyl Complexes" Sorbelli, D.; Belpassi, L.; Tarantelli, F.; Belanzoni, P.; Inorg. Chem. 2018, 57, 6161-6175. (link)
  26. "Light-Induced Formation of Pb3+ Paramagnetic Species in Lead Halide Perovskites" Colella, S.; Todaro, M.; Masi, S.; Listorti, A.; Altamura, D.; Caliandro, R.; Giannini, C.; Carignani, E.; Geppi, M.; Meggiolaro, D.; Buscarino, G.; De Angelis, F.; Rizzo, A.; ACS Energy Lett., 2018, 3, 1840–1847. (link)
  27. "Mineralogical and Chemical Records of Icelandic Dust Sources Upon Ny-angstrom lesund (Svalbard Islands)" Moroni, B.; Arnalds, O.; Dagsson-Waldhauserova, P.; Crocchianti, S.; Vivani, R.; Cappelletti, D.; Front. Earth Sci. 2018, doi.org/10.3389/feart.2018.00187. (link)
  28. "Modelling Charge Transfer in Weak Chemical Bonds: Insights from the Chemistry of Helium" Nunzi, F.; Cesario, D.; Pirani, F.; Belpassi, L.; Tarantelli, F.; ChemPhysChem 2018, 19, 1476-1485. (link)
  29. "Modeling the Interaction of Carbon Monoxide with Flexible Graphene: From Coupled Cluster Calculations to Molecular‐Dynamics Simulations" Wilson, J.; Faginas-Lago, N.; Vekeman, J.; Cuesta, I.G.; Sánchez-Marín, J.; Sánchez de Merás, A.; ChemPhysChem  2018, 19, 774-783. (link)
  30. "Modeling the Interaction of Molecular Iodine with MAPbI3: A Probe of Lead-Halide Perovskites Defect Chemistry" Meggiolaro, D.; Mosconi, E.; De Angelis F.; ACS Energy Lett.  2018, 3, 447-451. (link)
  31. "Nanostructure Selectivity for Molecular Adsorption and Separation: the Case of Graphyne Layers" Apriliyanto Y.B.; Faginas Lago N.; Lombardi A.; Evangelisti S.; Bartolomei M.; Leininger T.; Pirani F.; The Journal of Chemical Physics, 2018, 122, 16195–16208. (link)
  32. "On the Mechanism of Action of Anti-Inflammatory Activity of Hypericin: An In Silico Study Pointing to the Relevance of Janus Kinases Inhibition" Dellafiora, L.; Galaverna, G.; Cruciani, G.; Dall'Asta, C.; Bruni, R.; Molecules 2018, 23(12), 3058. (link)
  33. "Origin of low electron-hole recombination rate in metal halide perovskites" Ambrosio, F.; Wiktor, J.; De Angelis, F.; Pasquarello, A.; Energy Environ. Sci.  2018, 11, 101-105. (link)
  34. "Photochemistry of Artists' Dyes and Pigments: Towards Better Understanding and Prevention of Colour Change in Works of Art" Miliani, C.; Monico, L.; Melo, M.J.; Fantacci, S.; Angelin, E.M.; Romani, A.; Janssens, K.; Angew. Chem. Int. Ed. 2018, 57, 7324-7334. (link)
  35. "Physical Activity Modulates the Overexpression of the Inflammatory miR-146a-5p in Obese Patients" Russo, A.; Bartolini, D.; Mensa, E.; Torquato, P.; Albertini, M.C.; Olivieri, F.; Testa, R.; Rossi, S.; Piroddi, M.; Cruciani, G.; De Feo, P.; Galli, F.; IUBMB Life 2018, 70, 1012-1022. (link)
  36. "Perovskite Solar Cells in the Public Domain as the Community Gears Up for Technical Advances" De Angelis, F.; ACS Energy Lett. 2018, 3, 890–891. (link)
  37. "Quantitative structure-property relationship modeling of small organic molecules for solar cells applications" Tortorella, S.; De Angelis, F.; Cruciani, G.; Journal of Chemometrics  2018, 32:e2957. (link)
  38. "Relativistic quantum chemistry involving heavy atoms" De Santis, M.; Belapassi, L.; Tarantelli, F.; Storchi, L.; Rendiconti Lincei. Scienze fisiche e naturali 2018, 29, 209-217. (link)
  39. "Roaming signature in photodissociation of carbonyl compounds" Lin K.C.; Tsai P.Y.; Chao M.H.; Nakamura M.; Kasai T.; Lombardi A.; Palazzetti F.; Aquilanti V.; International Reviews in Physical Chemistry2018, 37. (link)
  40. "Spin-Forbidden Reactions: Adiabatic Transition States Using Spin-Orbit Coupled Density Functional Theory" Gaggioli, C.A.; Belpassi, L.; Tarantelli, F.; Harvey, J.N.; Belanzoni, P.; Chem. Eur.J.  2018, 24, 5006–5015. (link)
  41. "Superatomic Two-Dimensional Semiconductor" Zhong, X.; Lee, K.; Choi, B.; Meggiolaro, D.; Liu, F.; Nuckolls, C.; L.; Pasupathy, A.; De Angelis, F.; Batail, P.; Roy; X.; Zhu, X.; Nano Lett.  2018, 18, 1483–1488. (link)
  42. "Synthesis and phospholipidosis effect of a series of cationic amphiphilic compounds: a case study to evaluate in silico and in vitro assays" Lepri, S.; Valeri, A.; Buratta, S.; Ceccarelli, M.; Bartolini, D.; Ruzziconi, R.; Goracci, L.; Med Chem Res  2018, 27, 679–692. (link)
  43. "The quantum world of molecules: from orbitals to spin networks INTRODUCTION" Lombardi, A.; Palazzetti, F.; Rendiconti Lincei. Scienze Fisiche e Naturali  2018, 29, 171–172. (link)
  44. "Ubiquity of cis-Halide -> Isocyanide Direct Interligand Interaction in Organometallic Complexes" Bartalucci, N.; Belpassi, L.; Marchetti, F.; Pampaloni, G.; Zacchini, S.; Ciancaleoni, G.; Inorg. Chem.  2018, 57, 14554-14563. (link)
  45. "Understanding the Catalase-Like Activity of a Bioinspired Manganese(II) Complex with a Pentadentate NSNSN Ligand Framework. A Computational Insight into the Mechanism" Merlini, M.L.; Britovsek, G.J.P.; Swart, M.; Belanzoni, P.; ACS Catal.  2018, 8, 2944–2958. (link)
  46. "Vitamin E metabolism and its putative role as fat-soluble antioxidant in the redox-lipidomics era" Galli, F.; Galarini R.; Cruciani G.; Free Radical Biology and Medicine, 2018, 120, 128-129. (link)


  1. "13C NMR Spectroscopy of N-Heterocyclic Carbenes Can Selectively Probe σ Donation in Gold(I) Complexes" Marchione, D.; Izquierdo, M. A.; Bistoni, G.; Havenith, R. W. A.; Macchioni, A.; Zuccaccia, D.; Tarantelli, F.; Belpassi, L.; Chem. Eur. J. 2017, 23, 2722-2728. (link)
  2. "Acetone-Water Mixtures: Molecular Dynamics Using a Semiempirical Intermolecular Potential” Faginas-Lago N.; Albertí, M.; Lombardi, A.; Palazzetti, F.; Lecture Notes in Computer Science (Workshop on Chemistry and Molecular & Materials Sciences and Technologies) ICCSA 2017, Part III, LNCS 10406, 3–13. (link)
  3. "A Conversation with Henry Snaith" De Angelis, F.; Kamat, P.V.; ACS Energy Lett. 2017, 2, 2552–2554. (link)
  4. "A Conversation with Michael Grätzel" De Angelis, F.; Kamat, P.; ACS Energy Lett. 2017, 2, 1674–1676. (link)
  5. "ADME-Space: a new tool for medicinal chemists to explore ADME properties" Bocci, G.; Carosati, E.; Vayer, P.; Arrault, A.; Lozano, S.; Cruciani, G.; Scientific Reports 2017, 7, 6359. (link)
  6. "A quantum-classical study of the OH + H2 reactive and inelastic collisions" Marti, C.; Pacifici, L.; Lagana, A.; Coletti, C.; Chemical Physics Letters  2017, 674, 103–108. (link)
  7. "A ruthenium tetrazole complex-based high efficiency near infrared light electrochemical cell" Shahroosvand, H.; Abaspour, S.; Pashaei, B.; Radicchi, E.; De Angelis F.; Bonaccorso F.; Chem. Commun. 2017, 53, 6211–6214. (link)
  8. "A Theoretical Study of Cyclacenes: Analytical Tight-Binding Approach" Battaglia, S.; Le, H.; Bendazzoli, G.L.; Faginas-Lago, N.; Leininger, T.; Evangelisti, S.; Int. J Quantum Chem. 2017, e25569. (link)
  9. "Back-Donation in High-Valent d0 Metal Complexes: Does it exist? The case of NbV" Ciancaleoni, G.; Belpassi, L.; Marchetti, F.; Inorg. Chem. 2017, 56, 11266-11274. (link)
  10. "Broadband Emission in Two-Dimensional Hybrid Perovskites: The Role of Structural Deformation" Cortecchia, D.; Neutzner, S.; Kandada, A. R. S.; Mosconi, E.; Meggiolaro, D.; De Angelis, F.; Soci, C.; Petrozza, A.; J. Am. Chem. Soc. 2017, 139, 39–42. (link)
  11. "Catalytic oxidation of water with high-spin iron(IV)-oxo species: role of the water solvent" Bernasconi, L.; Kazaryan, A.; Belanzoni, P.; Baerends E.J.; ACS Catal. 2017, 7, 4018-4025. (link)
  12. "Chlorine Incorporation in the CH3NH3PbI3 Perovskite: Small Concentration, Big Effect" Quarti, C.; Mosconi, E.; Umari, P.; De Angelis, F.; Inorg. Chem. 2017, 56, 74–83. (link)
  13. "Closer versus Long Range Interaction Effects on the Non-Arrhenius Behavior of Quasi-Resonant O2 + N2 Collisions" Kurnosov, A.; Cacciatore, M.; Pirani, F.; Lagana, A.; Marti, C.; Garcia, E.; J. Phys. Chem. A  2017, 121, 5088–5099. (link)
  14. "Comparisons and scaling rules between N+N2 and N2+N2 collision induced dissociation cross sections from atomistic studies" Esposito, F.; Garcia, E.; Laganà A.; Plasma Sources Science and Technology 2017, 26, 4. (link)
  15. "Computational and biological profile of boronic acids for the detection of bacterial serine- and metallo-beta-lactamases" Santucci, M.; Spyrakis, F.; Cross, S.; Quotadamo, A.; Farina, D.; Tondi, D.; De Luca, F.; Docquier, J-D.; Prieto, A.I.; Ibacache, C.; Blazquez, J.; Venturelli, A.; Cruciani, G. ; Costi, M.P.; Scientific Reports  2017, 7, 17716. (link)
  16. "Defect-Assisted Photoinduced Halide Segregation in Mixed-Halide Perovskite Thin Films" Barker A. J.; Sadhanala, A.; Deschler, F.; Gandini, M.; Senanayak, S. P.; Pearce, P. M.; Mosconi, E.; Pearson, A.; Wu, Y.; Srimath Kandada, A. R.; Leitjens, T.; De Angelis, F.; Dutton, S. E.; Petrozza, A.; Friend R.H.; ACS Energy Lett. 2017, 2, 1416–1424. (link)
  17. “Designing Squaraines to Control Charge Injection and Recombination Processes in NiO-based Dye-Sensitized Solar Cells” Langmar, O.; Saccone, D.; Amat, A.; Fantacci, S.; Viscardi, G.; Barolo, C .; Costa, R.D.; Guldi, D.M.; ChemSusChem 2017, 10, 2385-2393 (link)
  18. "Detecting similar binding pockets to enable systems polypharmacology" Duran-Frigola, M.; Siragusa, L.; Ruppin, E.; Barril, X.; Cruciani, G.; Aloy, P.; Plos Computational Biology 2017, 13, e1005522. (link)
  19. "Determination of tocopherols and their metabolites by liquid-chromatography coupled with tandem mass spectrometry in human plasma and serum" Giusepponi, D.; Torquato, P.; Bartolini, D.; Piroddi, M.; Birringer, M.; Lorkowski, S.; Libetta, C.; Cruciani, G.; Moretti, S.; Saluti, G.; Galli, F.; Galarini, R.; Talanta 2017, 170, 552-561. (link)
  20. "Diagnostic application of lipidomics fingerprints to bladder carcinoma" Cruciani, G.; Pellegrino, R.M.; Di Veroli, A.; Cataldi, S.; Marocco, D.; Costantini, E.; Sidoni, A.; Viola-Magni, M.; Transl Cancer Res  2017, 6, 1197-1206. (link)
  21. "Efficient and regioselective one-step synthesis of 7-aryl-5-methyl- and 5-aryl-7-methyl-2-amino-[1,2,4]triazolo[1,5-a]pyrimidine derivatives" Massari, S.; Desantis, J.; Nannetti, G., Sabatini S.; Tortorella, S.; Goracci,L.; Cecchetti, V.; Loregian, A.; Tabarrini, O.; Org Biomol Chem 2017, 15, 7944-7955. (link)
  22. "Electric Properties of Organic-Inorganic Halide Perovskites and Their Role in the Working Principles of Perovskite-Based Solar Devices" Quarti, C.; Di Sante, D.; Tan, L. Z.; Mosconi, E.; Grancini, G.; Stroppa, A.; Barone, P.; De Angelis, F.; Picozzi, S.; Rappe, A.M.; in Theoretical Modeling of Organohalide Perovskites for Photovoltaic Applications Giorgi, G.; Yamashita K.; CRC Press (2017). (link)
  23. "Enabling Efficient Late-Stage Functionalization of Drug-Like Molecules with LC-MS and Reaction-Driven Data Processing" Yao, H.F.; Liu, Y.; Tyagarajan, S.; Streckfuss, E.; Reibarkh, M.; Chen, K.C.; Zamora, I.; Fontaine, F.; Goracci, L.; Helmy, R.; Bateman, K.P.; Krska, S.W.; Eur. J. Org. Chem.  2017, 7122–7126. (link)
  24. "Exploring the cycloheptathiophene-3-carboxamide scaffold to disrupt the interactions of the influenza polymerase subunits and obtain potent anti-influenza activity" Desantis, J.; Nannetti, G.; Massari, S.; Barreca, M. L.; Manfroni, G.; Cecchetti, V.; Palù, G.; Goracci, L.; Loregian, A.; Eur J Med Chem 2017, 138, 128–139. (link)
  25. "First principles modelling of perovskite solar cells based on TiO2 and Al2O3: Stability and Interfacial Electronic Structure" Akbari, A.; Hashemi, J.; Mosconi, E.; De Angelis, F.; Hakala, M.; J. Mater. Chem. A 2017, 5, 2339–2345. (link)
  26. "Fluorescent Alloy CsPbxMn1−xI3 Perovskite Nanocrystals with High Structural and Optical Stability" Akkerman, Q. A.; Meggiolaro, D.; Dang, Z.; De Angelis, F.; Manna L.; ACS Energy Lett. 2017, 2, pp 2183-2186. (link)
  27. "From Blue to Green: Fine-Tuning of Photoluminescence and Electrochemiluminescence in Bifunctional Organic Dyes" Rizzo, F; Polo, F., Bottaro, G.; Fantacci, S.; Antonello, S.; Armelao, L.; Quici, S.; Maran, F.; J. Am. Chem. Soc. 2017, 139, 2060–2069. (link)
  28. "Gas phase Boudouard reactions involving singlet-singlet and singlet-triplet CO vibrationally excited states: implications for the non-equilibrium vibrational kinetics of CO/CO2 plasmas" Barreto, P.R.P.; Euclides, H.D.; Albernaz, A.F.; Aquilanti, V.; Capitelli, M.; Grossi, G.; Lombardi, A.; Macheret, S.; Palazzetti, F.; Eur. Phys. J. D  2017, 71, 259. (link)
  29. "Globularity-Selected Large Molecules for a New Generation of Multication Perovskites" Gholipour, S.; Ali, A. M.; Correa-Baena, J-P.; Turren-Cruz, S-H.; Tajabadi, F.; Tress, W.; Taghavinia, N.; Grätzel, M.; Abate, A.; De Angelis, F.; Gaggioli, C. A., Mosconi, E.; Hagfeldt, A.; Saliba, M. Adv. Mater. 2017, 1521-4095. (link)
  30. "Helium Accepts Back-Donation In Highly Polar Complexes: New Insights into the Weak Chemical Bond" Nunzi, F.; Cesario, D.; Pirani, F.; Belpassi, L.; Frenking, G.; Grandinetti, F.; Tarantelli, F.; J. Chem. Phys. Lett. 2017, 8, 3334-3340. (link)
  31. "Impact of the Long-Range Interaction on the Efficiency of the Li + ClH → LiCl + H Reaction" Garcia, E.; Jambrina, P.G.; Laganà, A.; J. Phys. Chem. A2017, 121, 6349-6356. (link)
  32. "Improved Potency of Indole-Based NorA Efflux Pump Inhibitors: From Serendipity toward Rational Design and Development" Buonerba, F.; Lepri, S.; Goracci, L.; Schindler, B.D.; Seo, S.M.; Kaatz, G.W.; Cruciani, G.; Journal Of Medicinal Chemistry 2017, 60, 517-523. (link)
  33. "Increasing Radical Character of Large [n]cyclacenes Unveiled by Wavefunction Theory" Battaglia, S.; Faginas Lago, N.; Andrae, D.; Evangelisti, S.; Leininger, T.; J. Phys. Chem. A 2017, 121, 3746−3756. (link)
  34. "Influence of surface termination on the energy level alignment at the CH3NH3PbI3 perovskite/C60 interface" Quarti, C.; De Angelis, F.; Beljonne, D.; Chem. Mater. 2017, 29, 958–968. (link)
  35. "Large polarons in lead halide perovskites" Miyata, K.; Meggiolaro, D.; Trinh, M. T.; Joshi, P. P.; Mosconi, E.; Jones, S. C.; De Angelis, F.; Zhu, X.-Y.; Sci. Adv. 2017, 3, e1701217. (link)
  36. "Large-scale GW-BSE calculations with N3 scaling: Excitonic effects in dye-sensitized solar cells" Marsili, M.; Mosconi, E.; De Angelis, F.; Umari, P.; Phys. Rev. B  2017, 95, 075415. (link)
  37. "Lipostar, a Comprehensive Platform-Neutral Cheminformatics Tool for Lipidomics" Goracci, L.; Tortorella, S.; Tiberi, P.; Pellegrino, R.M.; Di Veroli, A.; Valeri, A. ; Cruciani, G.; Analytical Chemistry 2017, 89, 6258-6265. (link)
  38. "Long-Lived Photoinduced Polarons in Organohalide Perovskites" Ivanovska, T.; Dionigi, C.; Mosconi, E.; De Angelis, F.; Liscio, F.; Morandi, V.; Ruani G.; J. Phys. Chem. Lett. 2017, 8, 3081–3086. (link)
  39. "Mechanism of Reversible Trap Passivation by Molecular Oxygen in Lead-Halide Perovskites" Meggiolaro, D.; Mosconi, E.; De Angelis F.; ACS Energy Lett. 2017, 2, 2794–2798. (link)
  40. "Mechanism of the Suzuki-Miyaura cross-coupling reaction mediated by [Pd(NHC)(allyl)Cl] precatalysts" Magi Meconi, G.; Vummaleti, S.V.C.; Luque-Urrutia, J.A.; Belanzoni, P.; Nolan, S.P. ; Jacobsen, H.; Cavallo, L.; Sola', M.; Poater A.; Organometallics  2017, 36, 2088-2095. (link)
  41. "Methane production by CO2 hydrogenation reaction with and without solid phase catalysis" Falcinelli, S.; Capriccioli, A.; Pirani, F.; Vecchiocattivi, F.; Stranges, S.; Martì, C.; Nicoziani, A.; Topini, E.; Laganà, A.; FUEL 2017, 209, 802-811. (link)
  42. "Migration of cations induces reversible performance losses over day/night cycling in perovskite solar cells" Domansk, K.; Roose, B.; Matsui, T.; Saliba, M.; Turren-Cruz, S-H.; Correa-Baena, J-P.; Carmona, C. R.; Richardson, G.; J. M., Foster; De Angelis, F.; Ball, J. M.; Petrozza, A.; Mine, N.; Nazeeruddin, M. K.; Tress, W.; Grätzel, M.; Steiner, U.; Anders Hagfeldtd, A.; Abate, A.; Energy Environ. Sci. 2017, 10, 604–613. (link)
  43. "Modelization of the H2 adsorption on graphene and molecular dynamics simulation” Faginas-Lago, N.; Bin Yeamin, Md.; Sánchez-Marín, J.; Cuesta, I.G.; Albertí, M.; Sánchez de Merás, A.; Theoretical Chemistry Accounts 2017, 136, 91. (link)
  44. "Modeling from Theory and Modeling from Data: Complementary or Alternative Approaches? The Case of Ionic Liquids" Paternò, A.; Goracci, L.; Scire, S.; Musumarra, G., Chemistryopen 2017, 6, 90-101. (link)
  45. "Modulating the Bonding Properties of N-Heterocyclic Carbenes (NHCs): A Systematic Charge-Displacement Analysis" Gaggioli, C. A.; Bistoni, G.; Ciancaleoni, G.; Tarantelli, F.; Belpassi, L.; Belanzoni, P.; Chem. Eur.J. 2017, 23, 7558–7569 (link)
  46. "Morphochemical characteristics and mixing state of long range transported wildfire particles at Ny-Alesund (Svalbard Islands)" Moroni, B.; Cappelletti, D.; Crocchianti, S. Becagli, S.; Caiazzo, L.; Traversi, R.; Udisti, R.; Mazzola, M.; Markowicz, K.; Ritter, C.; Zielinski, T.; Atmospheric Environment  2017, 156, 135-145. (link)
  47. "N3- azide anion confined inside finite-size carbon nanotubes” Battaglia, S.; Evangelisti, S.; Faginas-Lago, N.; Leininger, T.; J Mol Model 2017, 23, 294. (link)
  48. "Nearly Monodisperse Insulator Cs4PbX6 (X = Cl, Br, I) Nanocrystals, Their Mixed Halide Compositions, and Their Transformation into CsPbX3 Nanocrystals" Akkerman, Q. A.; Park, S.; Radicchi, E.; Nunzi, F.; Mosconi, E.; De Angelis, F.; Brescia, R.; Rastogi, P.; Prato, M.; Manna, L.; Nano Lett. 2017, 17, 1924–1930. (link)
  49. "Observing Femtosecond Fragmentation Using Ultrafast X-ray-Induced Auger Spectra" Wolf, T.J.A.; Holzmeier, F.; Wagner, I.; Berrah, N.; Bostedt, C.; Bozek, J.; Bucksbaum, P.; Coffee, R.; Cryan, J.; Farrell, J.; Feifel, R.; Martinez, T.J.; McFarland, B.; Mucke, M.; Nandi, S.; Tarantelli, F.; Fischer, I.; Guhr, M.; Applied Sciences-Basel  2017, 7, 681. (link)
  50. "One-Year stable perovskite solar cells by 2D/3D interface engineering" Grancini, G.; Roldàn-Carmona, C.; Zimmermann, I.; Mosconi, E.; Lee, X.; Martineau, D.; Narbey, S.; Oswald, F.; De Angelis, F.; Graetzel, M.; Nazeeruddin, M.K.; Nat. Commun. 2017, 8, 15684. (link)
  51. "Open Molecular Science for the Open Science Cloud" Laganà, A.; Terstyanszky, G.; J. Krüger, J.; Lecture notes in Computer science 2017, 10406, 29-43. (link)
  52. "Passive Intestinal Absorption of Representative Plant Secondary Metabolites: A Physicochemical Study" Petit, C.; Ceccarelli, M.; Cretton, S.; Houriet, J.; Skalicka-Wozniak, K.; Christen, P.; Carrupt, P. A.; Goracci, L.; Wolfender, J.L.; Planta Med 2017, 83, 718-726. (link)
  53. "Perovskite Solar Cells on Their Way to the Market" De Angelis, F.; ACS Energy Lett. 2017, 2, 2640-2641. (link)
  54. "Quantitative structure-property relationship modeling of small organic molecules for solar cells applications" Tortorella, S.; De Angelis, F.; Cruciani, G.; Journal of Chemometrics 2017, e2957. (link)
  55. "Rashba Band Splitting in Organohalide Lead Perovskites: Bulk and Surface Effects" Mosconi, E.; Etienne, T.; De Angelis, F.; J. Phys. Chem. Lett. 2017, 8, 2247–2252. (link)
  56. "Riding the New Wave of Perovskites" De Angelis, F.; Kamat, P.V.; ACS Energy Lett. 2017, 2, 922–923. (link)
  57. “Side-Chain Modified Ergosterol and Stigmasterol Derivatives as Liver X Receptor Agonists” Marinozzi, M.; Castro Navas, F.; Fontana, R.; Maggioni, D.; Carosati, E.; Bocci, G.; Carloncelli, M.; Giorgi, G.; Cruciani, G.; Russo, V.; Journal of Medicinal Chemistry 2017, 60, 6548-6562. (link)
  58. "Silicon-bearing molecules in the shock L1157-B1: first detection of SiS around a Sun-like protostar” Podio, L.; Codella, C.; Lefloch, B.; Balucani, N.; Ceccarelli, C.; Bachiller, R.; Benedettini, M.; Cernicharo, J.; Faginas-Lago, N.; Fontani, F.; Gusdorf, A.; Rosi M.; Monthly Notices of the Royal Astronomical Society: Letters 2017, 470, L16–L20. (link)
  59. "Stereodirectional images of molecules oriented by a variable-voltage hexapolar field: Fragmentation channels of 2-bromobutane electronically excited at two photolysis wavelengths" Nakamura, M.; Yang, S-J.; Lin, K-C.; Kasai, T.; Che, D-C.; Lombardi, A.; Palazzetti, F.; Aquilanti, V.; The Journal of Chemical Physics  2017, 147, 013917. (link)
  60. "Structure-metabolism relationships in human-AOX: Chemical insights from a large database of aza-aromatic and amide compounds" Lepri, S.; Ceccarelli, M.; Milani, N.; Tortorella, S.; Cucco, A.; Valeri, A.; Goracci, L.; Brink, A.; Cruciani, G.; Proceedings Of The National Academy Of Sciences Of The United States Of America 2017, 114, E3178-E3187. (link)
  61. "Synthesis and phospholipidosis effect of a series of cationic amphiphilic compounds: a case study to evaluate in silico and in vitro assays" Lepri, S.; Valeri, A.; Buratta, S.; Ceccarelli, M.; Bartolini, D.; Ruzziconi, R.; Goracci, L.; Medicinal Chemistry Research 2017, just accepted.
  62. "The gold(III)–CO bond: a missing piece in the gold carbonyl complex landscape" Gaggioli, C. A.; Belpassi, L.; Tarantelli, F.; Belanzoni, P. Chem. Comm. 2017, 53, 1603-1606. (link)
  63. "The ligand effect on the oxidative addition of dioxygen to gold(I)–hydride complexes" Gaggioli, C. A.; Belpassi, L.; Tarantelli, F.; Harvey, J. N.; Belanzoni, P.; Dalton Trans. 2017, 46, 11679-11690. (link)
  64. "The role of the long-range tail of the potential in O2 + N2 collisional inelastic vibrational energy transfers" Garcia, E.; Pirani, F.; Lagana, A.; Marti, C.; Phys. Chem. Chem. Phys.  2017, 19, 11206-11211. (link)
  65. "The selective role of multipolar interaction in the formation of CH4 and CO2 clathrate hydrates" Albertì, M.; Faginas-Lago, N.; Laganà, A.; VIRT&L-COMM 2017, 10. (link)
  66. "The spherical-harmonics representation for the interaction between diatomic molecules: The general case and applications to CO-CO and CO-HF" Barreto, P.R.P.; Cruz, A.C.P.S.; Barreto, R.L.P.; Palazzetti, F.; Albernaz, A.F.; Lombardi, A.; Maciel, G.S.; Aquilanti, V.; Journal of Molecular Spectroscopy  2017, 337, 163–177. (link)
  67. "Trends in Perovskite Solar Cells and Optoelectronics: Status of Research and Applications from the PSCO Conference" De Angelis, F.; Meggiolaro, D.; Mosconi, E.; Petrozza, A.; Nazeeruddin, M. K.; Snaith, H.J.; ACS Energy Lett. 2017, 2, 857–861. (link)
  68. "Tuning the dipolar second-order nonlinear optical properties of 5-pi-delocalized-donor-1,3-di(2-pyridyl) benzenes, related cyclometallated platinum(II) complexes and methylated salts" Nisic, F.; Cariati, E.; Colombo, A.; Dragonetti, C.; Fantacci, S.; Garoni, E.; Lucenti, E.; Righetto, S.; Roberto, D.; Williams, J.A.G.; Dalton Trans. 2017, 46, 1179-1185. (link)
  69. "Unraveling the Anion/Ligand Interplay in the Reaction Mechanism of Gold(I)-Catalyzed Alkoxylation of Alkynes" D’Amore, L.; Ciancaleoni, G.; Belpassi, L.; Tarantelli, F.; Zuccaccia, D.; Belanzoni, P.; Organometallics 2017, 36, 2364-2376. (link)
  70. "Unveiling the nature of post-linear response Z-vector method for time-dependent density functional theory" Pastore, M.; Assfeld, X.; Mosconi, E.; Monari, A.; Etienne, T.; The Journal of Chemical Physics  2017, 147, 024108. (link)
  71. "Use of the Distribution Coefficient in Brain Polar Lipids for the Assessment of Drug-Induced Phospholipidosis Risk" Ceccarelli, M.; Wagner, B.; Alvarez-Sanchez, R.; Cruciani, G.; Goracci, L.; Chemical Research In Toxicology 2017, 30, 1145-1156. (link)
  72. "Vitamin E: Emerging aspects and new directions" Galli, F.; Azzi, A.; Birringer, M.; Cook-Mills, J.M.; Eggersdorfer, M.; Frank, J. ; Cruciani, G.; Lorkowski, S.; Ozer, N.K.; Free Radical Biology And Medicine 2017, 102, 16-36. (link)


  1. "Ab Initio Simulation of the Absorption Spectra of Photoexcited Carriers in TiO2 Nanoparticles" Nunzi, F.; De Angelis, F.; Selloni, A.; J. Phys. Chem. Lett. 2016, 7, 3597–3602. (link)
  2. "Adsorption of Hydrogen Molecules on Carbon Nanotubes Using Quantum Chemistry and Molecular Dynamics" Faginas-Lago, N.; Yeni, D.; Huarte, F.; Wang, Y.; Alcami, M.; Martin, F.; J. Phys. Chem. A  2016, 120, 6451–6458. (link)
  3. "Advances in Charge Displacement Analysis" Bistoni, G.; Belpassi, L.; Tarantelli, F.; J. Chem. Theory Comput. 2016, 12, 1236–1244. (link)
  4. "A dynamics investigation of the C + CH+ → C2+ + H reaction on an ab initio bond-order like potential" Pacifici, L.; Pastore, M.; Garcia, E.; Laganà, A.; Rampino, S.; The Journal of Physical Chemistry A 2016, 120, 5125-5135. (link)
  5. "A force field for acetone: the transition from small clusters to liquid phase investigated by molecular dynamics simulations" Lago, N.F.; Alberti, M.; Lombardi, A.; Pirani, F.; Theor Chem Acc  2016, 135, 161. (link)
  6. "alpha-Chymotrypsin superactivity in quaternary ammonium salt solution: kinetic and computational studies" De Matteis, L.; Di Renzo, F.; Germani, R.; Goracci, L.; Spreti, N.; Tiecco, M.; RSC Adv.  2016, 6, 46202-46211. (link)
  7. "A molecularly engineered hole-transporting material for efficient perovskite solar cells" Saliba, M.; Orlandi, S.; Matsui, T.; Aghazada, S.; Cavazzini, M.; Correa-Baena, J-P.; Gao, P.; Scopelliti, R.; Mosconi, E.; Dahmen, H., De Angelis, F.; Abate, A.; Hagfeldt, A.; Pozzi, G.; Graetzel, M.; Nazeeruddin, M.K.; Nature Energy 2016, 1, 15017. (link)
  8. "Analytical strategies to assess the functional metabolome of vitamin E" Torquato, P.; Ripa, O.; Giusepponi, D.; Galarini, R.; Bartolini, D.; Wallert, M.; Pellegrino, R.; Cruciani, G.; Lorkowski, S.; Birringer, M.; Mazzini, F.; Galli, F.; Journal of Pharmaceutical and Biomedical Analysis  2016, 124, 399–412. (link)
  9. "Aqueous N-methylacetamide: New analytic potentials and a molecular dynamics study" Faginas-Lago, N.; Lombardi, A.; Alberti, M.; Journal of Molecular Liquids  2016, 224, 792–800. (link)
  10. "A Rational Approach for the Identification of Non-Hydroxamate HDAC6-Selective Inhibitors" Goracci, L.; Deschamps, N.; Randazzo, G.M.; Petit, C.; Passos, C.D.; Carrupt, P-A.; Simoes-Pires, C.; Nurisso, A.; Scientific Reports  2016, 6, 29086. (link)
  11. "A Theoretical Investigation of Adsorption, Dynamics, Self-Aggregation and Spectroscopic Properties of the D102 Indoline Dye on an Anatase (101) Substrate" Monti, S.; Pastore, M.; Li, C.; De Angelis, F.; Carravetta, V. J.; Phys. Chem. C 2016,120, 2787–2796. (link)
  12. "Atomic and molecular data for spacecraft re-entry plasmas" Celiberto,  R.; Armenise, I.; Cacciatore, M.; Capitelli, M.; Esposito, F.; Gamallo, P.; Janev, R.K.; Laganà, A.; Laporta, V.; Laricchiuta,  A.; Lombardi, A.; Rutigliano, M. ; Sayos, R.; Tennyson, J.; Wadehra, J.M.; Plasma Sources Sci. Technol.  2016, 25, 033004. (link)
  13. "Benchmarking DFT and semi-empirical methods for a reliable and cost-efficient computational screening of benzofulvene derivatives as donor materials for small-molecule organic solar cells" Tortorella, S.; Mastropasqua Talamo, M.; Cardone, A.; Pastore, M.; De Angelis, F.; J. Phys.: Condens. Matter 2016, 28, 074005. (link)
  14. "Chapter 8: First Principles Modeling of Perovskite Solar Cells: Interplay of Structural, Electronic and Dynamical Effects" Mosconi, E.; Quarti, C.; De Angelis, F.; In "Unconventional Thin Film Photovoltaics" Da Como, E.; De Angelis, F.; Snaith, H.; Walker, A.; (Eds.), Royal Society of Chemistry (2016). (link)
  15. "Cobalt Polypyridyl Complexes as Transparent Solution-Processable Solid-State Charge Transport Materials" Kashif, M. K.; Milhuisen, R. A.; Nippe, M.; Hellerstedt, J.;Zee, D. Z.; Duffy, N. W.; Halstead, B.; De Angelis, F.; Fantacci, S.; Fuhrer, M. S.; Chang, C. J.; Cheng, Y-B.; Long, J. R.; Spiccia, L.; Bach, U.; Adv. Energy Mater. 2016, 1600874. (link)
  16. "Comparing Drug Images and Repurposing Drugs with BioGPS and FLAPdock: The Thymidylate Synthase Case" Siragusa, L.; Luciani, R.; Borsari, C.; Ferrari, S.; Costi, M.P.; Cruciani, G.; Spyrakis, F.; ChemMedChem 2016, 11, 1653–1666. (link)
  17. "Cyclization of 2-Alkynyldimethylaniline on Gold(I) Cationic and Neutral Complexes" Biasiolo, L.; Belpassi, L.; Gaggioli, C.A.; Macchioni, A.; Tarantelli, F.; Ciancaleoni, G .; Zuccaccia, D.; Organometallics 2016, 35, 595–604. (link)
  18. "Cyto- and enzyme toxicities of ionic liquids modelled on the basis of VolSurf+ descriptors and their principal properties" Paterno, A.; Bocci, G.; Cruciani, G.; Fortuna, C.G.; Goracci, L.; Scire, S.; Musumarra, G.; SAR and QSAR in Environmental Research  2016, 27, 221-244. (link)
  19. "Decoding the Structural Basis For Carbapenem Hydrolysis By Class A beta-lactamases: Fishing For A Pharmacophore" Tondi, D.; Cross, S.; Venturelli, A.; Costi, M.P.; Cruciani, G .; Spyrakis, F.; Current Drug Targets  2016, 17, 983-1005. (link)
  20. "Dioxygen insertion into the Au(I)-hydride bond: spin orbit coupling effects in the spotlight for oxidative addition" Gaggioli, C.A.; Belpassi, L.; Tarantelli , F.; Zuccaccia, D.; Harvey, J. N.; Belanzoni P.; Chem. Sci. 2016 7, 7034-7039. (link)
  21. "Dynamical Origin of the Rashba Effect in Organohalide Lead Perovskites: A Key to Suppressed Carrier Recombination in Perovskite Solar Cells?" Etienne, T.;  Mosconi, E.; De Angelis, F.; J. Phys. Chem. Lett. 2016, 7, 1638–1645. (link)
  22. "Effects of different routes of application on ethylenediurea persistence in tobacco leaves" Pasqualini, S.; Paoletti, E.; Cruciani, G.; Pellegrino, R.; Ederli, L.; Environmental Pollution  2016, 212, 559-564. (link)
  23. "Efficiency of Collisional O2 + N2 Vibrational Energy Exchange" Garcia, E.; Kurnosov, A.; Lagana, A.; Pirani, F.; Bartolomei, M.; J. Phys. Chem. B  2016, 12, 1476–1485. (link)
  24. "Electronic and optical properties of MAPbX3 perovskites (X = I, Br, Cl): A unified DFT and GW theoretical analysis" Mosconi, E.; Umari, P.; De Angelis, F.; Phys. Chem. Chem. Phys. 2016, 18, 27158–27164. (link)
  25. "Energy transfer dynamics and kinetics of elementary processes (promoted) by gas-phase CO2-N2 collisions: Selectivity control by the anisotropy of the interaction" Lombardi, A.; Pirani, F.; Laganà, A.; Bartolomei M.; J Comput Chem. 2016, 37, 1463-75. (link)
  26. "Enhanced Flexibility of the O2 + N2 Interaction and Its Effect on Collisional Vibrational Energy Exchange" Garcia, E.; Laganà, A.; Pirani, F.; Bartolomei, M.; Cacciatore, M.; Kurnosov, A.; J. Phys. Chem. A 2016, 120, 5208–5219. (link)
  27. "Enhanced TiO2/MAPbI3 Electronic Coupling by Interface Modification with PbI2" Mosconi, E.; Grancini, G.; Roldán-Carmona, C.; Gratia, P.; Zimmermann, I.; Nazeeruddin, M. K.; De Angelis, F.;  Chem. Mater. 2016, 28, 3612–3615. (link)
  28. "Extensive Experimental and Computational Study of Counterion Effect in the Reaction Mechanism of NHC Gold(I)-Catalyzed Alkoxylation of Alkynes" Trinchillo, M.; Belanzoni, P.; Belpassi, L.; Biasiolo, L.; Busico, V.; D'Amora, A.; D'Amore, L.; Del Zotto, A.; Tarantelli, F.; Tuzi, A., Zuccaccia D.; Organometallics  2016, 35, 641-654. (link)
  29. "First-Principles Modeling of Organohalide Thin Films and Interfaces" Mosconi, E.;  Etienne, T.; De Angelis, F.;  in Organic-Inorganic Halide Perovskite Photovoltaics, p. 19, Park, N-G.; Grätzel, M.; Miyasaka, T.; (Eds), Springer (2016). (link)
  30. "FREE-METHANE: a project for producing fuel from waste CO2 using renewable energies" Capriccioli, A.; Laganà, A.; Pacifici, L.; Pirani, F.; Lombardi, A.; Martì, C.; Nicoziani, A.; Falcinelli, S.; Garcia, E.; Sayos, R.; Evangelisti, S.; Arca, S.; D’Alessandro, E.; Mantovani, S.; Mantovani, M.; VIRT&L-COMM 2016, 10, 1-5. (link)
  31. "From the LiI-(CH3CN)1–10 small clusters to the solvation process in acetonitrile solutions of lithium iodide" Albertí, M.; Amat; A.; De Angelis, F.; Pirani, F.; J. Mol. Liq. 2016, 218, 294–300. (link)
  32. "Functional exploratory data analysis for high-resolution measurements of urban particulate matter" Ranalli, M.G.; Rocco, G.; Lasinio, G.J.; Moroni, B.; Castellini, S.; Crocchianti, S.; Cappelletti, D.; Biometrical Journal  2016, 58, 1229–1247. (link)
  33. "Geometrical and energetical structural changes in organic dyes for dye-sensitized solar cells probed using photoelectron spectroscopy and DFT" Eriksson, S. K.; Josefsson, I.; Ellis, H.; Amat, A.; Pastore, M.; Oscarsson, J.; Lindblad, R.; Eriksson, A. IK.; Johansson, E. MJ.; Boschloo, G.; Hagfeldt, A.; Fantacci, S.; Odelius, M.; Rensmo, H.;  Phys. Chem. Chem. Phys. 2016, 18, 252–260. (link)
  34. "Hexapole-Oriented Asymmetric-Top Molecules and Their Stereodirectional Photodissociation Dynamics" Nakamura, M.; Yang, S.; Tsai, P-Y.; Kasai, T.; Lin, K-C.; Che, D-C.; Lombardi, A.; Palazzetti, F.; Aquilanti, V.; J. Phys. Chem. A  2016, 120, 5389–5398. (link)
  35. "High Open-Circuit Voltage: Fabrication of Formamidinium Lead Bromide Perovskite Solar Cells Using Fluorene–Dithiophene Derivatives as Hole-Transporting Materials" Arora, N.;  Orlandi, S.;  Dar, M. I.;  Aghazada, S.;  Jacopin, G.;  Cavazzini, M.; Mosconi, E.; Gratia, P.; De Angelis, F.; Pozzi, G.;  Graetzel, M.;  Nazeeruddin, M. K.; ACS Energy Lett. 2016, 1, 107–112. (link)
  36. "How pi back-donation quantitatively controls the CO stretching response in classical and non-classical metal carbonyl complexes" Bistoni, G.; Rampino, S.; Scafuri, N.; Ciancaleoni, G.; Zuccaccia, D.; Belpassi, L.; Tarantelli, F.; Chem. Sci. 2016, 7, 1174. (link)
  37. "Indole Based Weapons to Fight Antibiotic Resistance: A Structure-Activity Relationship Study" Lepri, S.; Buonerba, F.; Goracci, L.; Velilla, I.; Ruzziconi, R.; Schindler, B.D.; Seo, S.M.; Kaatz, G.W.; Cruciani, G.; J. Med. Chem.  2016, 59, 867–891. (link)
  38. "Interaction of O-2 with CH4, CF4, and CCl4 by Molecular Beam Scattering Experiments and Theoretical Calculations" Cappelletti, D.; Aquilanti, V.; Bartocci, A.; Nunzi, F.; Tarantelli, F.; Belpassi, L.; Pirani, F.; J. Phys. Chem. A 2016, 120, 5197–5207. (link)
  39. "Interactions of Hydrogen Molecules with Halogen-Containing Diatomics from Ab Initio Calculations: Spherical-Harmonics Representation and Characterization of the Intermolecular Potentials" Albernaz, A.F.; Aquilanti, V.; Barreto, P.R.P.; Caglioti, C.; Cruz, A.C.P.S.; Grossi, G.; Lombardi, A.; Palazzetti, F.; J. Phys. Chem. A  2016, 120, 5315–5324. (link)
  40. "Intrinsic Halide Segregation at Nanometer Scale Determines the High-Efficiency of mixed cation/mixed halide Perovskite Solar Cells" Gratia, P.; Grancini, G.; Audinot, J-N.; Jeanbourquin, X.; Mosconi, E.;  Zimmermann, I.; Dowsett, D.; Lee, Y.;  Grätzel, M.;  De Angelis, F.;  Sivula, K.; Wirtz, T.; Nazeeruddin, M. K.; J. Am. Chem. Soc. 2016, 138, 15821–15824. (link)
  41. "Ligand Engineering for the Efficient Dye-Sensitized Solar Cells with Ruthenium Sensitizers and Cobalt Electrolytes" Aghazada, S.;  Gao, P.;  Yella, A.;  Marotta, G.;  Thomas Moehl, T.;  Teuscher, J.; Moser, J-E.;  De Angelis, F.;  Grätzel, M.; Nazeeruddin, M. K.; Inorg. Chem. 2016, 55, 6653–6659. (link)
  42. "Light-induced Annihilation of Frenkel Defects in Organo-Lead Halide Perovskites" Mosconi, E.; Meggiolaro, D.; Snaith, H.; Stranks, S. D.; De Angelis, F.; Energy Environ. Sci. 2016, 9, 3180–3187. (link)
  43. "Local vs. long-range sources of aerosol particles upon Ny-lesund (Svalbard Islands): mineral chemistry and geochemical records" Moroni, B.; Cappelletti, D.; Ferrero, L.; Crocchianti, S.; Busetto, M.; Mazzola, M.; Becagli, S.; Traversi, R.; Udisti, R.; Rend. Fis. Acc. Lincei  2016, 27, 115–127. (link)
  44. "Metabolism study and biological evaluation of bosentan derivatives" Lepri, S.; Goracci, L.; Valeri, A.; Cruciani, G.; European Journal of Medicinal Chemistry  2016, 121, 658-670. (link)
  45. "Mobile Ions in Organohalide Perovskites: Interplay of Electronic Structure and Dynamics" Mosconi, E.; De Angelis, F.;  ACS Energy Lett. 2016, 1, 182–188. (link)
  46. "Modeling combustions: The ab initio treatment of the O(3P) + CH3OH reaction" Pacifici, L.; Talotta, F.; Balucani, N.; Faginas Lago, N.; Lagana', A.; Lecture Notes in Computer Science, Springer Verlag (2016). (link)
  47. "Modelling spatio-temporal air pollution data from a mobile monitoring station" Del Sarto, S.; Ranalli, M.G.; Cappelletti, D.; Moroni, B.; Crocchianti, S.; Castellini, S.; Journal of Statistical Computation and Simulation  2016, 86, 13. (link)
  48. "Modelling the aquatic toxicity of ionic liquids by means of VolSurf in silico descriptors" Paterno, A.; Bocci, G.; Goracci, L.; Musumarra, G.; Scire, S.; SAR and QSAR in Environmental Research  2016, 27, 1-15. (link)
  49. "Multiclass method for the determination of 62 antibiotics in milk" Moretti, S.; Cruciani, G.; Romanelli, S.; Rossi, R.; Saluti, G.; Galarini, R.; J. Mass Spectrom.  2016, 51, 792–804. (link)
  50. "New terpyridine-based ruthenium complexes for dye sensitized solar cells applications" Koyyada, G.; Kumar CH, P. K; Salvatori, P.; Marotta, G.; Lobello, M. G.; Bizzarri, O.; De Angelis, F.; Malapaka, C.; Inorganica Chimica Acta 2016, 442, 158–166. (link)
  51. "Novel Fullerene Platinum Alkynyl Complexes with High Second-Order Nonlinear Optical Properties as a Springboard for NLO-Active Polymer Films" Dragonetti, C.; Colombo, A.; Fontani, M.; Marinotto, D.; Nisic, F.; Righetto, S.; Roberto, D.; Tintori, F.; Fantacci, S.; Organometallics 2016, 35, 1015–1021. (link)
  52. "On the p activation of alkynes in homogeneous and heterogeneous gold catalysis" Bistoni, G.; Belanzoni, P.; Belpassi, L.; Tarantelli F.; J. Phys. Chem. A  2016, 120, 5239-5247. (link)
  53. "On the temperature dependence of the rate coefficient of formation of C2+ from C + CH+" Rampino;  S.; Pastore;  M.; Garcia;  E.; Pacifici;  L.; Laganà,  A.; Monthly Notices of the Royal Astronomical Society 2016, 460, 2368-2375. (link)
  54. "Optical absorption spectrum of the N3 solar cell sensitizer by second-order multireference perturbation theory" Pastore, M.; De Angelis, F.; Angeli, C.; Theor. Chem. Acc. 2016, 135, 1–11. (link)
  55. "Permanent excimer superstructures by supramolecular networking of metal quantum clusters" Santiago-Gonzalez, B.; Monguzzi, A.; Azpiroz, J. M.; Prato, M.; Erratico, S.;  Campione, S.; Lorenzi, R.; Pedrini, J.; Santambrogio, C.; Torrente, Y.; De Angelis, F.; Meinardi, F.; Brovelli, S.; Science 2016, 353, 571–575. (link)
  56. "Polymerase Acidic Protein-Basic Protein 1 (PA-PB1) Protein-Protein Interaction as a Target for Next-Generation Anti -influenza Therapeutics" Massari, S.; Goracci, L.; Desantis, J.; Tabarrini, O.; J. Med. Chem.  2016, 59, 7699–7718. (link)
  57. "Prediction of retention time in reversed-phase liquid chromatography as a tool for steroid identification" Randazzo, G.M.; Tonoli, D.; Hambye, S.; Guillarme, D.; Jeanneret, F.; Nurisso, A.; Goracci, L.; Boccard, J.; Rudaz, S.; Analytica Chimica Acta  2016, 916, 8-16. (link)
  58. "Publishing Hybrid/Organic Photovoltaics Papers in ACS Energy Letters" De Angelis, F.; ACS Energy Lett. 2016, 1, 646–647. (link)
  59. "Rovibrationally Excited Molecules on the Verge of a Triple Breakdown: Molecular and Roaming Mechanisms in the Photodecomposition of Methyl Formate" Lombardi, A.; Palazzetti, F.; Aquilanti, V.; Li, H-K.; Tsai, P-Y.; Kasai, T.; Lin, K.C.; J. Phys. Chem. A  2016, 120, 5155–5162. (link)
  60. "Screening and confirmatory method for multiclass determination of 62 antibiotics in meat" Moretti, S.; Dusi, G.; Giusepponi, D.; Pellicciotti, S.; Rossi, R.; Saluti, G.; Cruciani, G.; Galarini, R.; J. Chromatogr. A  2016, 1429, 175–188. (link)
  61. "Sequence protein identification by randomized sequence database and transcriptome mass spectrometry (SPIDER-TMS): from manual to automatic application of a 'de novo sequencing' approach" Pascale, R.; Grossi, G.; Cruciani, G.; Mecca, G.; Santoro, D.; Calace, R.S.; Falabella, P.; Bianco, G.; European Journal of Mass Spectrometry  2016, 22, 193-198. (link)
  62. "Solution Synthesis Approach to Colloidal Cesium Lead Halide Perovskite Nanoplatelets with Monolayer-Level Thickness Control" Akkerman, Q. A.; Genaro Motti, S.; Srimath Kandada, A. R.;  Mosconi, E.;  D’Innocenzo, V.; Bertoni, G.; Marras, S.; Kamino, B. A.;  Miranda, L.; De Angelis, F.; Petrozza, A.; Prato, M.; Manna, l.; J. Am. Chem. Soc. 2016, 138, 1010–1016. (link)
  63. "Solvent-, silver-, and acid-free NHC-Au-X catalyzed hydration of alkynes. The pivotal role of the counterion" Gatto, M.; Belanzoni, P.; Belpassi, L.; Biasiolo, L.; Del Zotto, A.; Tarantelli, F.; Zuccaccia D.; ACS Catal.  2016, 6, 7363-7376. (link)
  64. "Strong electron-donating ligands accelerate the protodeauration step in gold(I)-catalyzed reactions: a quantitative understanding of the ligand effect" Gaggioli, C.A.; Ciancaleoni, G.; Zuccaccia, D.; Bistoni, G.; Belpassi, L.; Tarantelli, F.; Belanzoni P.; Organometallics  2016, 35, 2275-2285. (link)
  65. "Structural and electronic properties of dye-sensitized TiO2 for solar cells applications: From single molecules to self-assembled monolayers" Pastore, M.; Etienne, T.; De Angelis, F.; J. Mater. Chem. C 2016, 4, 4346–4373. (link)
  66. "Structural and Electronic Properties of the PbCrO4 Chrome Yellow Pigment and of Its Light Sensitive Sulfate-Substituted Compounds" Amat, A.; Miliani, C.; Fantacci, S.; RSC Advances 2016, 6, 36336–36344. (link)
  67. "Structural and Optical Properties of Methylammonium Lead Iodide Across the Tetragonal to Cubic Phase Transition: Implications for Perovskite Solar Cells" Quarti, C.;  Mosconi, E.; Ball, J. M.;  D'Innocenzo, V.;  Tao, C.;  Pathak, S.;  Snaith, H.; Petrozza, A.; De Angelis, F.; Energy Environ. Sci. 2016, 9, 155–163. (link)
  68. "Study on the phenomenon reported "Neutron generation at room temperature in a cylinder packed with titanium shavings and pressurized deuterium gas" Asami, T.; Giorgi, G.; Yamashita, K.; Belanzoni P.; J. Condensed Matter Nucl. Sci.  2016, 18, 1-12. (link)
  69. "Surface Polarization Drives Photoinduced Charge Separation at the P3HT/Water Interface" Mosconi, E.; Salvatori, P.; Ilenia Saba, M. I.; Mattoni, A.; Bellani, S.; Bruni, F.;  Santiago Gonzalez, B.; Antognazza, M. R.; Brovelli, S.; Lanzani, G.; Li, H.; Brédas, J-L.; De Angelis, F.; ACS Energy Lett. 2016, 1, 454–463. (link)
  70. "Tracing electron solvation in Li-(NH3)(n) clusters with K-shell photodetachment spectroscopy" Kryzhevoi, N.V.; Tarantelli, F.; Cederbaum, L.S.; Chemical Physics Letters  2015, 626, 85–89. (link)
  71. "Ultrafast Molecular Three-Electron Auger Decay" Feifel, R.; Eland, J.H.D.; Squibb, R.J.; Mucke, M.; Zagorodskikh, S.; Linusson, P.; Tarantelli, F.; Kolorenc, P.; Averbukh, V.; Phys. Rev. Lett.  2016, 116, 073001. (link)
  72. "Use of lipidomics to investigate sebum dysfunction in juvenile acne" Camera, E.; Ludovici, M.; Tortorella, S.; Sinagra, J-L.; Capitanio, B.; Goracci, L.; Picardo, M.; Journal of Lipid Research  2016, 57, 1051-1058. (link)
  73. "Vertical profiles of aerosol and black carbon in the Arctic: a seasonal phenomenology along 2 years (2011-2012) of field campaigns" Ferrero, L.; Cappelletti, D.; Busetto, M.; Mazzola, M.; Lupi, A.; Lanconelli, C.; Becagli, S.; Traversi, R.; Caiazzo, L.; Giardi, F.; Moroni, B.; Crocchianti, S.; Fierz, M.; Mocnik, G.; Sangiorgi, G.; Perrone, M.G.; Maturilli, M.; Vitale, V.; Udisti, R.; Bolzacchini, E.; Atmos. Chem. Phys.  2016, 16, 12601-12629. (link)
  74. "Vibrational Response of Methylammonium Lead Iodide: From Cation Dynamics to Phonon–Phonon Interactions" Ivanovska, T.; Quarti, C.; Grancini, G.; Petrozza, A.; De Angelis, F.; Milani, A.; Ruani, G.; ChemSusChem 2016, 9, 2994–3004. (link)


  1. "Ab Initio Molecular Dynamics Simulations of Methylammonium Lead 2 Iodide Perovskite Degradation by Water" Mosconi, E.; Azpiroz, J. M.; De Angelis, F.; Chem. Mater.  2015, 27, 4885–4892. (link)
  2. "A Broad Anti-influenza Hybrid Small Molecule That Potently Disrupts the Interaction of Polymerase Acidic Protein-Basic Protein 1 (PA-PB1) Subunits" Massari, S.; Nannetti, G.; Desantis, J.; Muratore, G.; Sabatini, S.; Manfroni, G.; Mercorelli, B.; Cecchetti, V.; Palu, G.; Cruciani, G.; Loregian, A.; Goracci, L.; Tabarrini, O.; J. Med. Chem.  2015, 58, 3830–3842. (link)
  3. "Accurate analytic intermolecular potential for the simulation of Na+ and K+ ion hydration in liquid water" Faginas-Lago, N.; Lombardi, A.; Alberti, M.; Grossi, G.; Journal of Molecular Liquids  2015, 204, 192–197. (link)
  4. "An ab initio electronic density study of the CH4-Ar, CH4-Xe, CH4-H2O and CH4-H2S complexes: insights into the nature of the intermolecular interaction" Bartocci, A .; Frati, F.; Roncaratti, L.F.; Cappelletti, D.; Tarantelli, F.; Belpassi, L.; Pirani, F.; Molecular Physics 2015, 113, 3992-3999. (link)
  5. "Anomalous ligand effect in gold(I)-catalyzed intramolecular hydroamination of alkynes" Gaggioli, C.A.; Ciancaleoni, G., Biasiolo, L.; Bistoni, G.; Zuccaccia, D.; Belpassi, L.; Belanzoni, P.; Tarantelli F.; Chem. Commun.  2015 51, 5990-5993. (link)
  6. "A Pipeline To Enhance Ligand Virtual Screening: Integrating Molecular Dynamics and Fingerprints for Ligand and Proteins" Spyrakis, F.; Benedetti, P.; Decherchi, S.; Rocchia, W.; Cavalli, A.; Alcaro, S.; Ortuso, F.; Baroni, M.; Cruciani, G.; J. Chem. Inf. Model.  2015, 55, 2256–2274. (link)
  7. "Are carboxylic esters really refractory to DAST? On the fluorination of alpha-hydroxyesters with DAST" Lepri, S.; Buonerba, F.; Maccaroni, P.; Goracci, L.; Journal of Fluorine Chemistry  2015, 171, 82–91. (link)
  8. "A role for the autophagy regulator Transcription Factor EB in amiodarone-induced phospholipidosis" Buratta, S.; Urbanelli, L.; Ferrara, G.; Sagini, K.; Goracci, L.; Emiliani, C.; Biochemical Pharmacology  2015, 95, 201–209. (link)
  9. "Benzodithiophene based organic dyes for DSSC: Effect of alkyl chain substitution on dye efficiency" Baldoli, C.; Bertuolo, S.; Licandro, E.; Viglianti, L.; Mussini, P.; Marotta, G.; Salvatori, P.; De Angelis, F.; Manca, P.; Manfredi, N.; Abbotto, A.; Dyes and Pigments  2015, 121, 351-362. (link)
  10. "BioGPS: Navigating biological space to predict polypharmacology, off-targeting, and selectivity" Siragusa, L.; Cross, S.; Baroni, M.; Goracci, L.; Cruciani, G.; Proteins  2015, 83, 517–532. (link)
  11. "Carbazole-based sensitizers for potential application to dye sensitized solar cells" Duvva, N.; Kanaparthi, R. K.; Kandhadi, J.; Marotta, G.; Salvatori, P.; De Angelis, F.; Giribabu, L.; J. Chem. Sci.  2015, 127, 383–394. (link)
  12. "Catching the role of anisotropic electronic distribution and charge transfer in halogen bonded complexes of noble gases" Bartocci, A.; Belpassi, L.; Cappelletti, D.; Falcinelli, S.; Grandinetti, F.; Tarantelli, F.; Pirani, F.; The Journal of Chemical Physics 2015, 142, 184304. (link)
  13. "CH3NH3PbI3 Perovskite Single Crystals: Surface Photophysics and its Interaction with the Environment" Grancini, G.; D’Innocenzo, V.; Dohner, E. R.; Martino, N.; Ram Srimath Kandada, A.; Mosconi, E.; De Angelis, F.; Karunadasa, H. I.; Hoke, E.T.; Petrozza, A.; Chemical Science  2015, 6, 7305–7310. (link)
  14. "Challenging AQP4 druggability for NMO-IgG antibody binding using molecular dynamics and molecular interaction fields" Mangiatordi, G.F.; Alberga, D.; Siragusa, L.; Goracci, L.; Lattanzi, G.; Nicolotti, O.; Biochimica et Biophysica Acta 2015, 1848, 1462–1471. (link)
  15. "Charge-displacement analysis via natural orbitals for chemical valence: Charge transfer effects in coordination chemistry" Bistoni, G.; Rampino, S.; Tarantelli, F.; Belpassi, L.; The Journal of Chemical Physics 2015, 142, 084112. (link)
  16. "Counterion Effect in the Reaction Mechanism of NHC Gold(I)-Catalyzed Alkoxylation of Alkynes: Computational Insight into Experiment" Ciancaleoni, G.; Belpassi, L.; Zuccaccia, D., Tarantelli, F.; Belanzoni P.; ACS Catal.  2015, 5, 803-814. (link)
  17. "Defects Migration in Methylammonium Lead Iodide and their Role in Perovskite Solar Cells Operation" Azpiroz, J. M.; Mosconi, E.; Bisquert, J.; De Angelis, F.; Energy Environ. Sci.  2015, 8, 2118– 2127. (link)
  18. "DFT/TDDFT investigation on the UV-vis absorption and fluorescence properties of alizarin dye" Amat, A.; Miliani, C.; Romani, A.; Fantacci, S.; Phys. Chem. Chem. Phys. 2015, 17, 6374-6382. (link)
  19. "Diffusion NMR measurements on cationic linear gold(I) complexes" Biasiolo, L.; Belpassi, L.; Ciancaleoni, G.; Macchioni, A.; Tarantelli, F.; Zuccaccia, D.; Polyhedron 2015 92, 52-59. (link)
  20. "Dimerization of methanimine and its charged species in the atmosphere of Titan and interstellar/cometary ice analogs" Skouteris, D.; Balucani, N.; Faginas-Lago, N.; Falcinelli, S.; Rosi, M.; A&A  2015, 584, A76. (link)
  21. "Discovery of Novel, Potent, and Specific Cell-Death Inducers in the Jurkat Acute Lymphoblastic Leukemia Cell Line" Carosati, E.; van den Hofel, N.; Reif, M.; Randazzo, G.M.; Stanitzki, B.; Stevens, J.; Gabbert, H.E.; Cruciani, G.; Mannhold, R.; Mahotka, C.; ChemMedChem  2015, 10 ,1700–1706. (link)
  22. "Dynamical, spectroscopic and computational imaging of bond breaking in photodissociation: roaming and role of conical intersections" Nakamura, M.; Tsai, P-Y.; Kasai, T.; Lin, K-C.; Palazzetti, F.; Lombardi, A.; Aquilanti, V.; Faraday Discuss.  2015, 177, 77-98. (link)
  23. "Effect of the anchoring group in the performance of carbazole-phenothiazine dyads for dye-sensitized solar cells" Gupta, K. S. V. Zhang, J.; Marotta, G.; Reddy, M. A.; Singh, S. P.; Islam, A.; Han, L.; De Angelis, F.; Chandrasekharam, M.; Pastore, M.; Dyes and Pigments  2015, 113, 536–545. (link)
  24. "Electronic and optical properties of mixed Sn / Pb organohalide perovskites: A first principles investigation" Mosconi, E.; Umari, P.; De Angelis, F.; J. Mater. Chem. A  2015, 3, 9208–9215. (link)
  25. "Energy Level Alignment at Titanium Oxide–Dye Interfaces: Implications for Electron Injection and Light Harvesting" Lasser, L.; Ronca, E.; Pastore, M.; De Angelis, F.; Cornil, J.; Lazzaroni, R.; Beljonne, D.; J. Phys. Chem. C  2015, 119, 9899–9909. (link)
  26. "Energy transfer upon collision of selectively excited CO2 molecules: State-to-state cross sections and probabilities for modeling of atmospheres and gaseous flows" Lombardi, A.; Faginas-Lago, N.; Pacifici, L.; Grossi, G.; J. Chem. Phys. 2015, 143, 034307. (link)
  27. "Evaluating the risk of phospholipidosis using a new multidisciplinary pipeline approach" Goracci, L.; Buratta, S.; Urbanelli, L.; Ferrara, G.; Di Guida, R.; Emiliani, C.; Cross, S.; European Journal of Medicinal Chemistry  2015, 92, 49-63. (link)
  28. "Expanding the chemical space of human serine racemase inhibitors" Dellafiora, L.; Marchetti, M.; Spyrakis, F.; Orlandi, V.; Campanini, B.; Cruciani, G.; Cozzini, P.; Mozzarelli, A.; Bioorg. Med. Chem. Lett.  2015, 25, 4297–4303. (link)
  29. "Experimental Evidence of Chemical Components in the Bonding of Helium and Neon with Neutral Molecules" Cappelletti, D.; Bartocci, A.; Grandinetti, F.; Falcinelli, S.; Belpassi, L.; Tarantelli, F.; Pirani, F.; Chem. Eur.J. 2015, 21, 6234–6240. (link)
  30. "Ferroelectric Polarization of CH3NH3PbI3: A Detailed Study Based on Density Functional Theory and Symmetry Mode Analysis" Stroppa, A.; Quarti, C.; De Angelis, F.; Picozzi, S.; J. Phys. Chem. Lett.  2015, 6, 2223–2231. (link)
  31. "First-Principles Modeling of a Dye-Sensitized TiO2/IrO2 Photoanode for Water Oxidation" Pastore, M.; De Angelis, F.; J . Am. Chem. Soc.  2015, 137, 5798–5809. (link)
  32. "First-Principles Modeling of Core/Shell Quantum Dot Sensitized Solar Cells" Azpiroz, J. M.; Infante, I.; De Angelis, F.; J. Phys. Chem. C  2015, 119, 12739–12748. (link)
  33. "Functionalized Ruthenium Dialkynyl Complexes with High Second-Order Nonlinear Optical Properties and Good Potential as Dye Sensitizers for Solar Cells" Nisic, F.; Colombo, A.; Dragonetti, C.; Garoni, E.; Marinotto, D.; Righetto, S.; De Angelis, F.; Lobello, M. G.; Salvatori, P.; Biagini, P.; Melchiorre, F.; Organometallics  2015, 34, 94–104. (link)
  34. "Gold-superheavy-element interaction in diatomics and cluster adducts: A combined four-component Dirac-Kohn-Sham/charge-displacement study" Rampino, S.; Storchi, L.; Belpassi, L.; The Journal of Chemical Physics. 2015, 143, 024307. (link)
  35. "Ground-based measurements of long-range transported aerosol at the rural regional background site of Monte Martano (Central Italy)" Moroni, B.; Castellini, S.; Crocchianti, S.; Piazzalunga, A.; Fermo, P.; Scardazza, F.; Cappelletti, D.; Atmospheric Research  2015, 155, 26-36. (link)
  36. "H2O-CH4 and H2S-CH4 complexes: a direct comparison through molecular beam experiments and ab initio calculations" Cappelletti, D.; Bartocci, A.; Frati, F.; Roncaratti, L.F. ; Belpassi, L.; Tarantelli, F.; Lakshmi, P.A.; Arunan, E.; Pirani, F.; Phys. Chem. Chem. Phys.  2015, 17, 30613-30623. (link)
  37. "Intrinsic Thermal Instability of Methylammonium Lead Trihalide Perovskite" Conings, B.; Drijkoningen, J.; Gauquelin, N.; Babayigit, A.; D’Haen, J., D’Olieslaeger, L.; Ethirajan, A.; Verbeeck, J.; Manca, J.; Mosconi, E.; De Angelis, F.; Boyen, H-G.; Adv. Energy Mater.  2015, 5, 1500477. (link)
  38. "Ligand Induced Spectral Changes in CdSe Quantum Dots" Azpiroz, J.M.; De Angelis, F.; ACS Appl. Mater. Interfaces  2015, 7, 19736–19745. (link)
  39. "Modeling Mesoporous Nanoparticulated TiO2 Films through Nanopolyhedra Random Packing" Storchi, L.; De Angelis, F.; Nunzi, F.; J. Phys. Chem. C  2015, 119, 10716–10726. (link)
  40. "Molecular modelling approach to evaluate poisoning of topoisomerase I by alternariol derivatives" Dellafiora, L.; Dall'Asta, C.; Cruciani, G.; Galaverna, G.; Cozzini, P.; Food Chemistry  2015, 189, 93–101. (link)
  41. "Monitoring the intramolecular charge transfer process in the Z907 solar cell sensitizer: A transient VIS and IR spectroscopy and ab-initio investigation" Azzaroli, N.; Lobello, M. G.; Lapini, A.; Iagatti, A.; Bussotti, L.; Di Donato, M.; Calogero, G.; Pastore, M.; De Angelis, F.; Foggi, P.; Phys. Chem. Chem. Phys.  2015, 17, 21594–21604. (link)
  42. "New thiocyanate-free ruthenium(II) sensitizers with different pyrid-2-yl tetrazolate ligands for dye-sensitized solar cells" Colombo, A.; Dragonetti, C.; Magni, M.; Meroni,D.; Ugo, R.; Marotta, G.; Lobello, M. G.; Salvatori, P.; De Angelis, F.; Dalton Trans.  2015, 44, 11788-11796. (link)
  43. "Novel Heteroleptic Ru(II) Complexes: Synthesis, Characterization and Application in Dye-Sensitized Solar Cells" Marotta, G.; CH. Kumar, CH. P.; Lobello, M. G.; Cavazzini, F.; Salvatori, P.; Ganesh, K.; Nazeeruddin, M. K.; Chandrasekharam, M.; De Angelis, F.; Dalton Trans.  2015, 44, 5369–5378. (link)
  44. "Origin of the Thermal Instability in CH3NH3PbI3 Thin Films Deposited on ZnO" Yang, J.; Siempelkamp, B. D.; Mosconi, E.; De Angelis, F.; L. Kelly, T.; Chem. Mater.  2015, 27, 4229–4236. (link)
  45. "Pharmacophore-based discovery of inhibitors of a novel drug/proton antiporter in human brain endothelial hCMEC/D3 cell line" Chapy, H.; Goracci, L.; Vayer, P.; Parmentier, Y.; Carrupt, P-A.; Decleves, X.; Scherrmann, J-M.; Cisternino, S.; Cruciani, G.; British Journal of Pharmacology  2015, 172, 4888–4904. (link)
  46. "Phospholipidosis effect of drugs by adsorption into lipid monolayers" Ceccarelli, M.; Germani, R.; Massari, S.; Petit, C.; Nurisso, A.; Wolfender, J-L.; Goracci, L.; Colloids and Surfaces B: Biointerfaces  2015, 136, 175–184. (link)
  47. "Photoinduced Energy Shift in Quantum-Dot-Sensitized TiO2: A First-Principles Analysis" Azpiroz, J. M.; Ronca, E.; De Angelis, F.; J. Phys. Chem. Lett. 2015, 6, 1423–1429. (link)
  48. "Photoinduced Reversible Structural Transformations in Free-Standing CH3NH3PbI3 Perovskite Films" Gottesman, R.; Gouda, L.; Kalanoor, B. S.; Haltzi, E.; Tirosh, S.; Rosh-Hodesh, E.; Tischler, Y.; Zaban, A.; Quarti, C.; Mosconi, E.; De Angelis, F.; J. Phys. Chem. Lett.  2015, 6, 2332–2338. (link)
  49. "Quantitative assessment of the carbocation/carbene character of the gold-carbene bond" Azzopardi, K.M.; Bistoni, G.; Ciancaleoni, G.; Tarantelli, F.; Zuccaccia, D.; Belpassi, L.; Dalton Trans. 2015, 44, 13999-14007. (link)
  50. "Quantitative Structure-Property Relationship Modeling of Ruthenium Sensitizers for Solar Cells Applications: Novel Tools for Designing Promising Candidates" Tortorella, S.; Marotta, G.; Cruciani, G.; De Angelis, F.; RSC Adv.  2015, 5, 23865–23873. (link)
  51. "Quasi-resonant vibrational energy transfer in N2 + N2 collisions: Effect of the long-range interaction" Garcia, E.; Martinez, T.; Lagana, A.; Chemical Physics Letters  2015, 620, 103–108. (link)
  52. "Relationship between the anion/cation relative orientation and the catalytic activity of nitrogen acyclic carbene-gold catalysts" Biasiolo, L.; Ciancaleoni, G.; Belpassi, L.; Bistoni, G.; Macchioni, A.; Tarantelli, F.; Zuccaccia, D.; Catal. Sci. Technol.  2015, 5, 1558-1567. (link)
  53. "Science in the Age of Digital Networking" Bisquert, J.; Hagfeldt, A.; De Angelis, F.; J. Phys. Chem. Lett.  2015, 6, 2900–2901. (link)
  54. "Selectively Measuring pi Back-Donation in Gold(I) Complexes by NMR Spectroscopy" Ciancaleoni, G.; Biasiolo, L.; Bistoni, G.; Macchioni, A.; Tarantelli, F.; Zuccaccia, D.; Belpassi, L.; Chem. Eur. J.  2015, 21, 2467–2473. (link)
  55. "Structural and electronic properties of organo-halide hybrid perovskites from ab initio molecular dynamics" Quarti, C.; Mosconi, E.; De Angelis, F.; Phys. Chem. Chem. Phys.  2015, 17, 9394–9409. (link)
  56. "Structural and Electronic Properties of Photoexcited TiO2 Nanoparticles from First Principles" Nunzi, F.; Agrawal, S.; Selloni, A.; De Angelis, F.; J. Chem. Theory Comput.  2015, 11, 635–645. (link)
  57. "Synthesis of new indole-based bisphosphonates and evaluation of their chelating ability in PE/CA-PJ15 cells" Palmerini, C.A.; Tartacca, F.; Mazzoni, M.; Granieri, L.; Goracci, L .; Scrascia, A.; Lepri, S.; European Journal of Medicinal Chemistry  2015, 102, 403-412. (link)
  58. "The Effect of TiO2 Morphology on the Electron Injection Efficiency in PbS Quantum Dot Solar Cells: a First-Principles Study" Azpiroz, J. M.; Ugalde, J. M.; Etgar, L.; Infante, I.; De Angelis, F.; Phys. Chem. Chem. Phys.  2015, 17, 6076–6086. (link)
  59. "Thermal Fluctuations on Förster Resonance Energy Transfer in Dyadic Solar Cell Sensitizers: A Combined Ab Initio Molecular Dynamics and TDDFT Investigation" Urzúa-Leiva, R. A.; Rampino, S.; Arratia-Perez, R.; Mosconi, E.; Pastore, M.; De Angelis, F.; J. Phys. Chem. C  2015, 119, 16490–16499. (link)
  60. "Three-electron collective Auger decay in CH3F" Kolorenc, P.; Averbukh, V.; Eland, J.; Feifel, R.; Tarantelli, F.; XXIX International Conference on Photonic, Electronic, and Atomic Collisions (ICPEAC2015), Journal of Physics: Conference Series 635 (2015) 112031. (link)
  61. "Triphenylamine-functionalized corrole sensitizers for solar-cell applications" Sudhakar, K.; Giribabu, L.; Salvatori, P.; De Angelis, F.; Phys. Status Solidi 2015, 212, 194–202. (link)
  62. "Vertical Profiles and Chemical Properties of Aerosol Particles upon Ny-Alesund (Svalbard Islands)" Moroni, B.; Becagli, S.; Bolzacchini, E.; Busetto, M.; Cappelletti, D.; Crocchianti, S.; Ferrero, L.; Frosini, D.; Lanconelli, C.; Lupi, A.; Maturilli, M.; Mazzola, M.; Perrone, M.G.; Sangiorgi, G.; Traversi, R.; Udisti, R.; Viola, A.; Vitale, V.; Advances in Meteorology  2015, 292081. (link)
  63. "Water Oxidation by the [Co4O4(OAc)4(py)4]+ Cubium is Initiated by OH Addition" Smith, F. P.; Hunt, L.; Laursen, A. B.; Sagar, V.; Kaushik, S.; Karin U. D. Calvinho, Marotta, G.; Mosconi, E.; De Angelis, E.; Dismukes, G. C.; J. Am. Chem. Soc.  2015, 137, 15460–15468. (link)

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April 23, 2018 (3,15 pm)

Seminars, Dr. Sergei Manzhos
"Computational materials modelling and design for next generation solar cell & metal-ion battery technologies" flier

July 2 - 5, 2018

18th International Conference on Computational Science and Its Applications (ICCSA 2018).
Workshop: Theoretical and Computational Chemistry and its Applications (TCCA).
Paper submission deadline extended to March 15, 2018

3-29 Sept 2018

Intensive Course TCCM Master in Perugia, Italy.

30 Sept – 2 Oct 2018

4th International Conference on Perovskite Solar Cells and Optoelectronics (PSCO-2018) in Lausanne, Switzerland.