Papers

Year: 2017 2016  2015  2014  2013  2012 2011 2010  2009  2008  2007  2006  2005  2004  2003  2002   2001 1997-2000

 

2017 


 

(317). Akkerman, Q. A.; Meggiolaro, D.; Dang, Z.; De Angelis, F.; Manna L. "Fluorescent Alloy CsPbxMn1−xI3 Perovskite Nanocrystals with High Structural and Optical Stability" ACS Energy Lett. 2017, 2, pp 2183-2186 (link)

(316). Quarti, C.; Di Sante, D.; Tan, L. Z.; Mosconi, E.; Grancini, G.; Stroppa, A.; Barone, P.; De Angelis, F.; Picozzi, S.; Rappe, A. M. "Electric Properties of Organic-Inorganic Halide Perovskites and Their Role in the Working Principles of Perovskite-Based Solar Devices" in Theoretical Modeling of Organohalide Perovskites for Photovoltaic Applications Giorgi, G.; Yamashita K. CRC Press (2017) (link)

(315). Miyata, K.; Meggiolaro, D.; Trinh, M. T.; Joshi, P. P.; Mosconi, E.; Jones, S. C.; De Angelis, F.; Zhu, X.-Y. "Large polarons in lead halide perovskites" Sci. Adv. 2017, 3, e1701217 (link)

(314). 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. "Globularity-Selected Large Molecules for a New Generation of Multication Perovskites" Adv. Mater. 2017, 1521-4095 (link)

(313). Langmar, O.; Saccone, D.; Amat, A.; Fantacci, S.; Viscardi, G.; Barolo, C .; Costa, R.D.; Guldi, D.M.  “Designing Squaraines to Control Charge Injection and Recombination Processes in NiO-based Dye-Sensitized Solar Cells”  ChemSusChem, 2017, 10, 2385-2393 (link)

(312). Nisic, F.; Cariati, E.; Colombo, A.; Dragonetti, C.; Fantacci, S.; Garoni, E.; Lucenti, E.; Righetto, S.; Roberto, D.; Williams, J.A.G. “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” Dalton Trans., 2017, 46, 1179-1185 (link)

(311). De Angelis, F.; Kamat, P. "A Conversation with Michael Grätzel" ACS Energy Lett., 2017, 2, 1674–1676 (link)

(310). Ivanovska, T.;  Dionigi, C.; Mosconi, E.; De Angelis, F.; Liscio, F.; Morandi, V.;  Ruani G. "Long-Lived Photoinduced Polarons in Organohalide Perovskites" J. Phys. Chem. Lett.2017, 8, 3081–3086 (link)

(309). Shahroosvand, H.; Abaspour, S.; Pashaei, B.; Radicchi, E.; De Angelis F.; Bonaccorso F. "A ruthenium tetrazole complex-based high efficiency near infrared light electrochemical cell" Chem. Commun., 2017, 53, 6211–6214 (link)

(308). 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. "Defect-Assisted Photoinduced Halide Segregation in Mixed-Halide Perovskite Thin Films" ACS Energy Lett., 2017, 2, 1416–1424 (link)

(307). Mosconi, E.; Etienne, T.; De Angelis, F. "Rashba Band Splitting in Organohalide Lead Perovskites: Bulk and Surface Effects" J. Phys. Chem. Lett., 2017, 8, 2247–2252 (link)

(306). 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. "One-Year stable perovskite solar cells by 2D/3D interface engineering" Nat. Commun., 2017, 8, 15684 (link)

(305). De Angelis, F.; Kamat, P. V. "Riding the New Wave of Perovskites" ACS Energy Lett. 2017, 2, 922–923 (link)

(304). De Angelis, F.; Meggiolaro, D.; Mosconi, E.; Petrozza, A.; Nazeeruddin, M. K.; Snaith, H.J. "Trends in Perovskite Solar Cells and Optoelectronics: Status of Research and Applications from the PSCO Conference" ACS Energy Lett. 2017, 2, 857–861 (link)

(303). Akkerman, Q. A.; Park, S.; Radicchi, E.; Nunzi, F.; Mosconi, E.; De Angelis, F.; Brescia, R.; Rastogi, P.; Prato, M.; Manna, L. "Nearly Monodisperse Insulator Cs4PbX6 (X = Cl, Br, I) Nanocrystals, Their Mixed Halide Compositions, and Their Transformation into CsPbX3 Nanocrystals" Nano Lett. 2017, 17, 1924–1930 (link)

(302). Rizzo, F; Polo, F., Bottaro, G.; Fantacci, S.; Antonello, S.; Armelao, L.; Quici, S.; Maran, F. "From Blue to Green: Fine-Tuning of Photoluminescence and Electrochemiluminescence in Bifunctional Organic Dyes" J. Am. Chem. Soc. 2017, 139, 2060–2069 (link)

(301). Quarti, C.; De Angelis, F.; Beljonne, D. "Influence of surface termination on the energy level alignment at the CH3NH3PbI3 perovskite/C60 interface" Chem. Mater. 2017, 29, 958–968 (link)

(300). 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. "Migration of cations induces reversible performance losses over day/night cycling in perovskite solar cells" Energy Environ. Sci. 2017, 10, 604613 (link)

(299). Cortecchia, D.; Neutzner, S.; Kandada, A. R. S.; Mosconi, E.; Meggiolaro, D.; De Angelis, F.; Soci, C.; Petrozza, A. "Broadband Emission in Two-Dimensional Hybrid Perovskites: The Role of Structural Deformation" J. Am. Chem. Soc2017, 139, 39–42 (link)

(298). Akbari, A.; Hashemi, J.; Mosconi, E.; De Angelis, F.; Hakala, M. "First principles modelling of perovskite solar cells based on TiO2 and Al2O3: Stability and Interfacial Electronic Structure" J. Mater. Chem. A 2017, 5, 23392345 (link)

 

2016 


(297). 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. "Intrinsic Halide Segregation at Nanometer Scale Determines the High-Efficiency of mixed cation/mixed halide Perovskite Solar Cells" J. Am. Chem. Soc. 2016, 138, 15821–15824 (link)

(296). Ivanovska, T.; Quarti, C.; Grancini, G.; Annamaria Petrozza, A.; De Angelis, F.; Milani, A.; Ruani, G. "Vibrational Response of Methylammonium Lead Iodide: From Cation Dynamics to Phonon–Phonon Interactions" ChemSusChem 2016, 9, 29943004 (link)

(295). Quarti, C.; Mosconi, E.; Umari, P.; De Angelis, F. “Chlorine Incorporation in the CH3NH3PbI3 Perovskite: Small Concentration, Big Effect” Inorg. Chem. 2016, 56, 74–83 (link)

(294). Mosconi, E.; Umari, P.; De Angelis, F.; "Electronic and optical properties of MAPbX3 perovskites (X = I, Br, Cl): A unified DFT and GW theoretical analysis" Phys. Chem. Chem. Phys. 2016, 18, 2715827164 (link)

(293). 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. "Cobalt Polypyridyl Complexes as Transparent Solution-Processable Solid-State Charge Transport Materials" Adv. Energy Mater. 2016, 1600874 (link)

(292). De Angelis, F. "Publishing Hybrid/Organic Photovoltaics Papers in ACS Energy Letters" ACS Energy Lett. 2016, 1, 646–647 (link)

(291). Mosconi, E.; Quarti, C.; De Angelis, F. "Chapter 8: First Principles Modeling of Perovskite Solar Cells: Interplay of Structural, Electronic and Dynamical Effects" In "Unconventional Thin Film Photovoltaics" Da Como, E.; De Angelis, F.; Snaith, H.; Walker, A. (Eds.), Royal Society of Chemistry (2016) (link)

(290). Nunzi, F.; De Angelis, F.; Selloni, A. "Ab Initio Simulation of the Absorption Spectra of Photoexcited Carriers in TiO2 Nanoparticles" J. Phys. Chem. Lett. 2016, 7, 3597–3602 (link)

(289). Mosconi, E.;  Etienne, T.; De Angelis, F. "First-Principles Modeling of Organohalide Thin Films and Interfaces" in Organic-Inorganic Halide Perovskite Photovoltaics, p. 19, Park, N-G.; Grätzel, M.; Miyasaka, T. (Eds),  Springer (2016(link)

(288). Aghazada, S.;  Gao, P.;  Yella, A.;  Marotta, G.;  Thomas Moehl, T.;  Teuscher, J.; Moser, J-E.;  De Angelis, F.;  Grätzel, M.; Nazeeruddin, M. K. "Ligand Engineering for the Efficient Dye-Sensitized Solar Cells with Ruthenium Sensitizers and Cobalt Electrolytes" Inorg. Chem. 2016, 55, 6653–6659 (link)

(287). Mosconi, E.; Meggiolaro, D.; Snaith, H.; Stranks, S. D.; De Angelis, F. "Light-induced Annihilation of Frenkel Defects in Organo-Lead Halide Perovskites" Energy Environ. Sci. 2016, 9, 31803187 (link)

(286). 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. "Permanent excimer superstructures by supramolecular networking of metal quantum clusters" Science, 2016, 353, 571575 (link)

(285). 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. "Surface Polarization Drives Photoinduced Charge Separation at the P3HT/Water Interface" ACS Energy Lett. 2016, 1, 454–463 (link)

(284). Mosconi, E.; De Angelis, F. "Mobile Ions in Organohalide Perovskites: Interplay of Electronic Structure and Dynamics" ACS Energy Lett. 2016, 1, 182–188 (link)

(283). Mosconi, E.; Grancini, G.; Roldán-Carmona, C.; Gratia, P.; Zimmermann, I.; Nazeeruddin, M. K.; De Angelis, F "Enhanced TiO2/MAPbI3 Electronic Coupling by Interface Modification with PbI2Chem. Mater. 2016, 28, 3612–3615 (link)

(282). 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. "High Open-Circuit Voltage: Fabrication of Formamidinium Lead Bromide Perovskite Solar Cells Using Fluorene–Dithiophene Derivatives as Hole-Transporting Materials" ACS Energy Lett. 2016, 1, 107–112 (link)

(281). Dragonetti, C.; Colombo, A.; Fontani, M.; Marinotto, D.; Nisic, F.; Righetto, S.; Roberto, D.; Tintori, F.; Fantacci, S. "Novel Fullerene Platinum Alkynyl Complexes with High Second-Order Nonlinear Optical Properties as a Springboard for NLO-Active Polymer Films" Organometallics 2016, 35, 1015–1021 (link)

(280). Amat, A.; Miliani, C.; Fantacci, S. "Structural and Electronic Properties of the PbCrO4 Chrome Yellow Pigment and of Its Light Sensitive Sulfate-Substituted Compounds" RSC Advances 2016, 6, 3633636344 (link)

(279). Etienne, T.;  Mosconi, E.; De Angelis, F. "Dynamical Origin of the Rashba Effect in Organohalide Lead Perovskites: A Key to Suppressed Carrier Recombination in Perovskite Solar Cells?" J. Phys. Chem. Lett. 2016, 7, 1638–1645 (link)

(278). Pastore, M.; De Angelis, F.; Angeli, C. "Optical absorption spectrum of the N3 solar cell sensitizer by second-order multireference perturbation theory" Theor. Chem. Acc. 2016, 135, 111 (link)

(277). 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. "Geometrical and energetical structural changes in organic dyes for dye-sensitized solar cells probed using photoelectron spectroscopy and DFT" Phys. Chem. Chem. Phys. 2016, 18, 252260 (link)

(276). Pastore, M.; Etienne, T.; De Angelis, F. "Structural and electronic properties of dye-sensitized TiO2 for solar cells applications: From single molecules to self-assembled monolayers" J. Mater. Chem. C 2016, 4, 43464373 (link)

(275). Albertí, M.; Amat; A.; De Angelis, F.; Pirani, F. "From the LiI-(CH3CN)1–10 small clusters to the solvation process in acetonitrile solutions of lithium iodide" J. Mol. Liq. 2016, 218, 294–300 (link)

(274). Tortorella, S.; Mastropasqua Talamo, M.; Cardone, A.; Pastore, M.; De Angelis, F. "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" J. Phys.: Condens. Matter2016, 28, 074005 (link)

(273). Monti, S.; Pastore, M.; Li, C.; De Angelis, F.; Carravetta, V. "A Theoretical Investigation of Adsorption, Dynamics, Self-Aggregation and Spectroscopic Properties of the D102 Indoline Dye on an Anatase (101) Substrate" J. Phys. Chem. C 2016,120, 2787–2796 (link)

(272). 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. "Solution Synthesis Approach to Colloidal Cesium Lead Halide Perovskite Nanoplatelets with Monolayer-Level Thickness Control" J. Am. Chem. Soc. 2016, 138, 1010–1016 (link)

(271). 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 "A molecularly engineered hole-transporting material for efficient perovskite solar cells" Nature Energy 2016, 1, 15017 (link)

(270). Quarti, C.;  Mosconi, E.; Ball, J. M.;  D'Innocenzo, V.;  Tao, C.;  Pathak, S.;  Snaith, H.; Petrozza, A.; De Angelis, F. "Structural and Optical Properties of Methylammonium Lead Iodide Across the Tetragonal to Cubic Phase Transition: Implications for Perovskite Solar Cells" Energy Environ. Sci. 2016, 9, 155163 (link)

(269). Koyyada, G.; Kumar CH, P. K; Salvatori, P.; Marotta, G.; Lobello, M. G.; Bizzarri, O.; De Angelis, F.; Malapaka, C. "New terpyridine-based ruthenium complexes for dye sensitized solar cells applications" Inorganica Chimica Acta 2016, 442, 158–166 (link)

 

2015 


(268). 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. "Water Oxidation by the [Co4O4(OAc)4(py)4] OH Addition" J. Am. Chem. Soc. 2015, 137, 15460–15468 (link)

(267). Bisquert, J.;  Hagfeldt, A.;  De Angelis, F. "Science in the Age of Digital Networking" J. Phys. Chem. Lett. 2015, 6, 2900–2901 (link)

(266). 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. "CH3NH3PbI3 Perovskite Single Crystals: Surface Photophysics and its Interaction with the Environment" Chemical Science 2015, 6, 73057310 (link)

(265). Azzaroli, N.; Lobello, M. G.;  Lapini, A.;  Iagatti, A.;  Bussotti, L.;  Di Donato, M.;  Calogero, G.; Pastore, M.; De Angelis, F.; Foggi, P. "Monitoring the intramolecular charge transfer process in the Z907 solar cell sensitizer: A transient VIS and IR spectroscopy and ab-initio investigation" Phys. Chem. Chem. Phys. 2015, 17, 2159421604 (link)

(264). Urzúa-Leiva, R. A.;  Rampino, S.;  Arratia-Perez, R.;  Mosconi, E.; Pastore, M.; De Angelis, F. "Thermal Fluctuations on Förster Resonance Energy Transfer in Dyadic Solar Cell Sensitizers: A Combined Ab Initio Molecular Dynamics and TDDFT Investigation" J. Phys. Chem. C 2015119, 16490–16499 (link)

(263). Colombo, A.; Dragonetti, C.; Magni, M.; Meroni,D.; Ugo, R.; Marotta, G.; Lobello, M. G.; Salvatori, P.; De Angelis, F. "New thiocyanate-free ruthenium(II) sensitizers with different pyrid-2-yl tetrazolate ligands for dye-sensitized solar cells" Dalton Trans. 2015, 44, 11788-11796 (link)

(262). Mosconi, E.; Azpiroz, J. M.; De Angelis, F. "Ab Initio Molecular Dynamics Simulations of Methylammonium Lead 2 Iodide Perovskite Degradation by Water" Chem. Mater. 2015, 27, 4885–4892 (link)

(261). Baldoli, C.;  Bertuolo, S.;  Licandro, E.;  Viglianti, L.;  Mussini, P.;  Marotta, G.;  Salvatori, P.;  De Angelis, F.;  Manca, P.;  Manfredi, N.;  Abbotto, A. "Benzodithiophene based organic dyes for DSSC: Effect of alkyl chain substitution on dye efficiency"  Dyes and Pigments 2015, 121, 351-362 (link)

(260). Yang, J.; Siempelkamp, B. D.;  Mosconi, E.;  De Angelis, F.;  L. Kelly, T. "Origin of the Thermal Instability in CH3NH3PbI3 Thin Films Deposited on ZnO" Chem. Mater. 2015, 27, 4229–4236 (link)

(259). 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. "Photoinduced Reversible Structural Transformations in Free-Standing CH3NH3PbI3 Perovskite Films" J. Phys. Chem. Lett. 2015, 6, 2332–2338 (link)

(258). 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. "Intrinsic Thermal Instability of Methylammonium Lead Trihalide Perovskite" Adv. Energy Mater. 2015, 5, 1500477 (link)

(257). Stroppa, A.; Quarti, C.; De Angelis, F.; Picozzi, S. "Ferroelectric Polarization of CH3NH3PbI3: A Detailed Study Based on Density Functional Theory and Symmetry Mode Analysis" J. Phys. Chem. Lett. 2015, 6, 2223–2231 (link)

(256). Azpiroz, J. M.;  Mosconi, E.; Bisquert, J.; De Angelis, F. "Defects Migration in Methylammonium Lead Iodide and their Role in Perovskite Solar Cells Operation" Energy Environ. Sci. 2015, 8, 2118 2127 (link)

(255). Lasser, L.;  Ronca, E.;  Pastore, M.;  De Angelis, F.;  Cornil, J.;  Lazzaroni, R.;  Beljonne, D. "Energy Level Alignment at Titanium Oxide–Dye Interfaces: Implications for Electron Injection and Light Harvesting" J. Phys. Chem. C 2015, 119, 9899–9909 (link)

(254). Azpiroz, J. M.; Infante, I.; De Angelis, F. "First-Principles Modeling of Core/Shell Quantum Dot Sensitized Solar Cells" J. Phys. Chem. C 2015,119, 12739–12748 (link)

(253). Storchi, L.; De Angelis, F.; Nunzi, F. "Modeling Mesoporous Nanoparticulated TiO2 Films through Nanopolyhedra Random Packing" J. Phys. Chem. C 2015, 119, 10716–10726 (link)

(252). Pastore, M.; De Angelis, F. "First-Principles Modeling of a Dye-Sensitized TiO2/IrO2 Photoanode for Water Oxidation" J . Am. Chem. Soc. 2015, 137, 5798–5809 (link) "Open Access"

(251). Azpiroz, J. M.; Ronca, E.; De Angelis, F. "Photoinduced Energy Shift in Quantum-Dot-Sensitized TiO2: A First-Principles Analysis" J. Phys. Chem. Lett. 2015, 6, 1423–1429 (link)

(250). Duvva, N.; Kanaparthi, R. K.; Kandhadi, J.; Marotta, G.; Salvatori, P.; De Angelis, F.; Giribabu, L."Carbazole-based sensitizers for potential application to dye sensitized solar cells" J. Chem. Sci. 2015, 127, 383–394 (link)

(249). Quarti, C.;  Mosconi, E.;  De Angelis, F. "Structural and electronic properties of organo-halide hybrid perovskites from ab initio molecular dynamics" Phys. Chem. Chem. Phys. 2015, 17, 93949409 (link)

(248). Tortorella, S.; Marotta, G.; Cruciani, G.; De Angelis, F. "Quantitative Structure-Property Relationship Modeling of Ruthenium Sensitizers for Solar Cells Applications: Novel Tools for Designing Promising Candidates" RSC Adv. 2015,  5, 2386523873 (link)

(247). Amat, A.; Miliani, C.; Romani, A.; Fantacci, S. "DFT/TDDFT investigation on the UV-vis absorption and fluorescence properties of alizarin dye" Phys. Chem. Chem. Phys. 2015, 17, 63746382 (link)

(246). Marotta, G.; CH. Kumar, CH. P.; Lobello, M. G.; Cavazzini, F.; Salvatori, P.; Ganesh, K.; Nazeeruddin, M. K.; Chandrasekharam, M.; De Angelis, F. "Novel Heteroleptic Ru(II) Complexes: Synthesis, Characterization and Application in Dye-Sensitized Solar Cells" Dalton Trans. 2015, 44, 53695378 (link)

(245). Nunzi, F.; Agrawal, S.; Selloni, A.; De Angelis, F. "Structural and Electronic Properties of Photoexcited TiO2 Nanoparticles from First Principles" J. Chem. Theory Comput. 2015, 11, 635–645 (link)

(244). Azpiroz, J. M.;  Ugalde, J. M.; Etgar, L.; Infante, I.; De Angelis, F. "The Effect of TiO2 Morphology on the Electron Injection Efficiency in PbS Quantum Dot Solar Cells: a First-Principles Study" Phys. Chem. Chem. Phys. 2015, 17, 60766086 (link)

(243). Nisic, F.;  Colombo, A.; Dragonetti, C.; Garoni, E.; Marinotto, D.; Righetto, S.; De Angelis, F.; Lobello, M. G.; Salvatori, P.; Biagini, P.; Melchiorre, F. "Functionalized Ruthenium Dialkynyl Complexes with High Second-Order Nonlinear Optical Properties and Good Potential as Dye Sensitizers for Solar Cells" Organometallics 2015, 34, 94–104 (link)

(242).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. "Effect of the anchoring group in the performance of carbazole-phenothiazine dyads for dye-sensitized solar cells" Dyes and Pigments 2015113, 536–545(link)

(241). Sudhakar, K.; Giribabu, L.; Salvatori, P.; De Angelis, F. "Triphenylamine-functionalized corrole sensitizers for solar-cell applications" Phys. Status Solidi 2015, 212, 194–202 (link)

(240). Mosconi, E.; Umari, P.; De Angelis, F. "Electronic and optical properties of mixed Sn / Pb organohalide perovskites: A first principles investigation" J. Mater. Chem. A 2015, 3, 92089215 (link)

 

2014 


(239). Verdi, C.; Mosconi, E.; De Angelis, F.; Marsili, M.; Umari, P. "Alignment of energy levels in dye/semiconductor interfaces by GW calculations: Effects due to coadsorption of solvent molecules" Phys. Rev. B 2014, 90, 155410 (link)

(238). Quarti,C.; Mosconi, E.; De Angelis, F. "Interplay of Orientational Order and Electronic Structure in Methylammonium Lead Iodide: Implications for Solar Cells Operation" Chem. Mater. 2014, 26, 6557–6569  (link) "Open Access"

(237). Salvatori, P.; Agrawal, S.; Barreddi, C.; Malapaka, C.; de Borniol, M.; De Angelis, F. "Stability of ruthenium/organic dye co-sensitized solar cells: a joint experimental and computational investigation" RSC Advances 2014, 4, 5762057628 (link)

(236). Grancini, G.; Marras, S.; Prato, M.; Giannini, C.; Quarti, C.; De Angelis, F.; De Bastiani, M.; Eperon, G. E.; Snaith, H. J.; Manna, L.; Petrozza, A. “The Impact of the Crystallization Processes on the Structural and Optical Properties of Hybrid Perovskite Films for Photovoltaics” J. Phys. Chem. Lett. 2014, 5, 3836–3842 (link)

(235). Colella, S.; Mosconi, E.; Pellegrino, G.; Alberti, A.; Guerra, V. L. P.; Masi, S.; Listorti, A.; Rizzo, A.; Guido Condorelli, G.; De Angelis, F.; Gigli, G. “Elusive Presence of Chloride in Mixed Halide Perovskite Solar Cells” J. Phys. Chem. Lett. 2014, 5, 3532–3538 (link)

(234). Di Carlo, G.; Orbelli Biroli, A.; Tessore, F.; Pizzotti, Mussini, P. R.; M.; Amat, A.; De Angelis, F.; Abbotto, A.; Trifiletti, V.; Ruffo, R. "Physicochemical Investigation of the Panchromatic Effect on β-Substituted ZnII Porphyrinates for DSSCs: The Role of the π Bridge between a Dithienylethylene Unit and the Porphyrinic Ring" J. Phys. Chem. C 2014, 118, 7307–7320 (link)

(233). Vaissier, V.; Mosconi, E.; Moia, D.; Pastore, M.; Frost, J. M.; De Angelis, F.; Barnes, P. R. F.; Nelson, J. "Effect of Molecular Fluctuations on Hole Diffusion within Dye Monolayers" Chem. Mater.2014, 26, 4731–4740 (link)

(232).  Wu, K.-L.; Clifford, J.N.; Wang, S.-W.; Aswani, Y.; Palomares, E.; Lobello, M. G.; Mosconi, E.; De Angelis, F.; Ku, W.-P.; Chi, Y.; Nazeeruddin, M.K.; Graetzel, M. “Thiocyanate-free Ruthenium(II) Sensitizers for Dye-Sensitized Solar Cells based on a Cobalt Electrolyte” ChemSusChem 2014, 7, 2930–2938 (link)

(231). Gottesman, R.; Haltzi, E.; Gouda, L.; Tirosh, S.; Boudhana, Y; Zaban, A.; Mosconi, E.; De Angelis, F. “Extremely slow photoconductivity response of CH3NH3PbI3 Perovskites Suggesting Structural Changes under working conditions” J. Phys. Chem. Lett. 2014, 5, 26622669 (link)

(230). Ronca, E.; Angeli, C.; Belpassi, L.; De Angelis, F.; Tarantelli, F.; Pastore, M. "Density Relaxation in Time-Dependent Density Functional Theory: Combining Relaxed Density Natural Orbitals and Multireference Perturbation Theories for an Improved Description of Excited States" J. Chem. Theory Comput. 2014, 10, 4014–4024 (link)

(229). Mosconi, E.; Ronca, E.; De Angelis, F. "First-Principles Investigation of the TiO2/Organohalide Perovskites Interface: The Role of Interfacial Chlorine" J. Phys. Chem. Lett. 2014, 5, 2619–2625 (link) "Open Access"

(228). Mosconi, E.; Quarti, C.; Ivanovska, T.; Ruani, G.; De Angelis, F. "Structural and electronic properties of organo-halide lead perovskites: a combined IR-spectroscopy and ab initio molecular dynamics investigation" Phys. Chem. Chem. Phys. 2014, 16, 1613716144 (link)

(227). De Angelis, F.; Di Valentin, C.;  Fantacci, S.; Vittadini, A.;  Selloni, A. "Theoretical Studies on Anatase and Less Common TiO2 Phases: Bulk, Surfaces, and Nanomaterials" Chem. Rev. 2014, 114, 9708–9753 (link)

(226). Colombo, A.; Nisic, F.; Dragonetti, C.; Marinotto, D.; Oliveri, I. P.; Righetto, S.; Lobello, M. G.; De Angelis, F. "Unexpected high second-order nonlinear optical properties of simple Ru and Pt alkynyl complexes as an analytical springboard for NLOactive polymer films" Chem. Commun. 2014, 50, 7986-7989 (link)

(225). De Angelis, F. "Modeling Materials and Processes in Hybrid/Organic Photovoltaics: From Dye-Sensitized to Perovskite Solar Cells" Acc. Chem. Res 2014, 47, 3349–3360 (link) "Open Access"

(224). Lobello, M. G.; De Angelis, F.; Fantacci, S. "A computational approach to the electronic, optical and acid-base properties of Ru(II) dyes for photoelectrochemical solar cells applications" Polyhedron 2014, 82, 88-103 (link)

(223). Amat, A.; Mosconi, E.; Ronca, E.; Quarti, C.; Umari, P.; Nazeeruddin, M. K.; Graetzel, M.; De Angelis, F. "Cation-Induced Band-Gap Tuning in Organohalide Perovskites: Interplay of Spin–Orbit Coupling and Octahedra Tilting" Nano Lett. 2014, 14, 3608–3616 (link) "Open Access"

(222). Azpiroz, J. M.; De Angelis, F. "DFT/TDDFT Study of the Adsorption of N3 and N719 Dyes on ZnO(101̅0) Surfaces" J. Phys. Chem. A  2014, 118, 5885–5893(link)

(221). Bai, Y.; Mora-Seró, I.; De Angelis, F.; Bisquert, J.; Wang, P. "Titanium Dioxide Nanomaterials for Photovoltaic Applications" Chem. Rev. 2014, 114, 10095–10130 (link)

(220). Umari, P.; Mosconi, E.; De Angelis, F. "Relativistic GW calculations on CH3NH3PbI3 and CH3NH3SnI3 Perovskites for Solar Cell Applications" Sci. Rep. 2014, 4, 4467 (link) "Open Access"

(219). Ronca, E.; De Angelis, F.; Fantacci, S. "TDDFT Modeling of Spin-Orbit Coupling in Ruthenium and Osmium Solar Cell Sensitizers" J. Phys. Chem. C 2014, 118, 17067–17078 (link)

(218). Ronca, E.; Marotta, G.; Pastore, M.; De Angelis, F. "Effect of Sensitizer Structure and TiO2 Protonation on Charge Generation in Dye-Sensitized Solar Cells" J. Phys. Chem. C 2014, 118, 16927–16940 (link)

(217). Durso, M.; Zambianchi, M.; Zanelli, A.; LoBello, M. G.; De Angelis, F.; Toffanin, S.; Cavallini, S.; Gentili, D.; Tinti, F.; Cavallini, M.; Camaioni, N.; Melucci, M. "Synthesis by MW-assisted direct arylation, side-arms driven self-assembly and functional properties of 9,10-dithienylanthracene materials" Tetrahedron 2014, 70, 62226228  (link)

(216). Roiati, V.; Mosconi, E.; Listorti, A.; Colella, S.; Gigli, G.; De Angelis F. "Stark Effect in Perovskite/TiO2 Solar Cells: Evidence of Local Interfacial Order" Nano Lett. 2014, 14, 2168–2174  (link)

(215). Nunzi, F.;  Storchi, L.;  Manca, M.;  Giannuzzi, M.;  Gigli, G.; De Angelis, F. "Shape and Morphology Effects on the Electronic Structure of TiO2 Nanostructures: From Nanocrystals to Nanorods" ACS Appl. Mater. Interfaces 2014, 6, 2471–2478 (link)

(214). Ronca, E.;  Pastore, M.;  Belpassi, L.;  De Angelis, F.; Angeli, C.;  Cimiraglia, R.; Tarantelli, F. "Charge-displacement analysis for excited states"  J. Chem. Phys. 2014, 140, 054110 (link)

(213). Cecconi,  B.; Mordini, A.;  Reginato, G.;  Zani, L.; Taddei, M.;  Fabrizi de Biani, F.; De Angelis, F.; Marotta, G.; Salvatori, P.; Calamante, M. "Pyridine-N-Oxide 2-Carboxylic Acid: An Acceptor Group for Organic Sensitizers with Enhanced Anchoring Stability in Dye-Sensitized Solar Cells" Asian J. Org. Chem.2014, 3, 140152 (link)

(212). Calbo, J.; Pastore, M.; Mosconi, E.; Ortí, E.; De Angelis, F. "Computational modeling of single- versus double-anchoring modes in di-branched organic sensitizers on TiO2 surfaces: structural and electronic properties" Phys. Chem. Chem. Phys.  2014, 16, 47094719 (link)

(211). Azpiroz, J. M.; Mosconi, E.; Ugalde, J. M.; De Angelis, F. "Effect of Structural Dynamics on the Opto-electronic Properties of Bare and Hydrated ZnS Quantum Dots" J. Phys. Chem. C 2014, 118, 3274–3284 (link)

(210). Marotta, G.; Lobello, M. G.; Anselmi, C.; Barozzino Consiglio, G.; Calamante, M.; Mordini, A.;  Pastore, M.; De Angelis, F. "An Integrated Experimental and Theoretical Approach to the Spectroscopy of Organic-Dye-Sensitized TiO2 Heterointerfaces: Disentangling the Effects of Aggregation, Solvation, and Surface Protonation" ChemPhysChem 2014, 15, 1116–1125 (link)

(209). Salvatori, P.; Amat, A.; Pastore, M.; Vitillaro, G.; Sudhakar, K.; Giribabu, L.; Soujanya, Y.; De Angelis, F. "Corrole Dyes for Dye-Sensitized Solar Cells: the Crucial Role of the Dye/Semiconductor Energy Level Alignment" Comp. Theor. Chem 2014, 1030, 59–66 (link)

(208). Fantacci, S.; Ronca, E.; De Angelis, F."Impact of Spin–Orbit Coupling on Photocurrent Generation in Ruthenium Dye-Sensitized Solar Cells" J. Phys. Chem. Lett. 2014, 5, 375–380 (link)

(207). Quarti, C.; Grancini, G.; Mosconi, E.; Bruno, P.; Ball, J. M.; Lee, M. M.; Snaith, H. J.; Petrozza, A.;  De Angelis, F. "The Raman Spectrum of the CH3NH3PbI3 Hybrid Perovskite: Interplay of Theory and Experiment" J. Phys. Chem. Lett. 2014, 5, 279–284 (link)  Highlighted in ACS select (link)

(206). Lobello, M. G.; Wu, K. K.; Marri, A. R.; Marotta, G.; Gratzel, M.; Nazeeruddin, M. K.; Chi, Y.; Malapaka, C.; Vitillaro, G.; De Angelis, F. "Engineering of Ru(II) dyes for interfacial and light-harvesting optimizationDalton Trans. 2014, 43, 27262732 (link)

(205). Pastore, M.; De Angelis, F. "Modeling Materials and Processes in Dye-Sensitized Solar Cells: Understanding the Mechanism, Improving the Efficiency" Top Curr Chem 2014, 352, 151-236 (link)

(204). Pastore, M.; Selloni, A.; Fantacci, S.; De Angelis, F. "Electronic and Optical Properties of Dye-Sensitized TiO2 Interfaces" Top Curr Chem 2014, 347, 145 (link)

(203). Lobello, M.; Fantacci, S.; Manfredi, N.; Coluccini, C.; Abbotto, A.; Nazeeruddin, M. K.; De Angelis, F. "Design of Ru(II) sensitizers endowed by three anchoring units for adsorption mode and light harvesting optimization" Thin Solid Films 2014, 560,86–93 (link)

 

2013


(202). Moehl, T.; Tsao, H. N.; Wu, K. L.; Hsu, H. C.; Chi, Y.; Ronca, E.; De Angelis, F.; Nazeeruddin, M. K.; Graetzel, M. "High Open-Circuit Voltages: Evidence for a Sensitizer-Induced TiO2Conduction Band Shift in Ru(II)-Dye Sensitized Solar Cells" Chem. Mater. 2013, 25, 4497–4502 (link)

(201). Colella, S.; Mosconi, E.; Fedeli, P.; Listorti, A.; Gazza, F.; Orlandi, F.; Ferro, P.; Besagni, T.; Rizzo, A.; Calestani, G.; Gigli, G.; De Angelis, F.; Mosca, R. "MAPbI3-xClx Mixed Halide Perovskite for Hybrid Solar Cells: The Role of Chloride as Dopant on the Transport and Structural Properties" Chem. Mater. 2013, 25, 4613–4618 (link)

(200). Agrawal, S.; Leijtens, T.;  Ronca, E., Pastore, M.; Snaith, H.;  De Angelis, F. "Modeling the effect of ionic additives on the optical and electronic properties of a dye-sensitized TiO2 heterointerface: absorption, charge injection and aggregation" J. Mater. Chem. A, 2013, 1, 1467514685 (link)

(199). Abate, A.; J. Hollman, D.; Teuscher, J.; Pathak, S.; Avolio, R.; D’Errico, G.; Vitiello, G.; Fantacci, S.; Snaith, H. J. "Protic Ionic Liquids as p‑Dopant for Organic Hole Transporting Materials and Their Application in High Efficiency Hybrid Solar Cells" J. Am. Chem. Soc. 2013, 135, 13538−13548 (link)

(198). Marotta, G.; Anil Reddy, M.; Singh, S. P.; Islam, A.; Han, L.; De Angelis, F.; Pastore, M.; Chandrasekharam, M. "Novel Carbazole-Phenothiazine Dyads for Dye-Sensitized Solar Cells: a Combined Experimental and Theoretical Study" ACS Appl. Mater. Interfaces 2013, 5, 9635–9647 (link)

(197). Dragonetti, C.;  Colombo, A.;  Magni, M.;  Mussini, P.;  Nisic, F.; Roberto, D.; Ugo, R.; Valore, A.; Valsecchi, A.; Salvatori, P.; Lobello, M. G.; De Angelis, F. "Thiocyanate-Free Ruthenium(II) Sensitizer with a Pyrid-2-yltetrazolate Ligand for Dye-Sensitized Solar Cells" Inorg. Chem. 2013, 52, 10723–10725 (link)

(196). Salvatori, P.; Mosconi, E.;  Wang, E.;  Andersson, M.;  Muccini, M.;  De Angelis, F. "Computational Modeling of Isoindigo-Based Polymers Used in Organic Solar Cells" J. Phys. Chem. C 2013, 117, 17940–17954 (link)  

(195). Barolo, C.; Yum, J.-H.; Artuso, E.; Barbero, N.; Di Censo, D.; Lobello, M. G.; Fantacci, S.; De Angelis, F.; Graetzel, M.; Nazeeruddin, M. K.; Viscardi, G. "A Simple Synthetic Route to Obtain Pure Trans-Ruthenium(II) Complexes for Dye-Sensitized Solar Cell Applications" ChemSusChem 2013, 6, 2170–2180 (link)

(194). Singh, V. K.; Salvatori, P.;  Amat, A.; Agrawal, S.;  De Angelis, F.;  Nazeeruddin, M. K.; Krishna, N. V.; Giribabu, L. "Near-infrared absorbing unsymmetrical Zn(II) phthalocyanine for dye-sensitized solar cells" Inorg. Chim. Acta 2013, 407, 289–296 (link)

(193). Durso, M.;  Bettini, C.;  Zanelli, A.;  Gazzano, M.;  Lobello, M. G.;  De Angelis, F.;  Biondo, V.;  Gentili, D.; Capelli, R.; Cavallini, M.;  Toffanin, S.;  Muccini, M.;  Melucci, M. "Synthesis, size-dependent optoelectronic and charge transport properties of thieno(bis)imide end-substituted molecular semiconductors" Organic Electronics 2013, 14, 3089–3097 (link)

(192). Pettinari, R.;  Pettinari, C.;  Marchetti, F.;  Monari, M.; Mosconi, E.; De Angelis, F. "Boron Functionalization and Unusual B−C Bond Activation in Rhodium(III) and Iridium(III) Complexes with Diphenylbis(pyrazolylborate) Ligands (Ph2Bp)" Organometallics 2013, 32, 3895−3902 (link)

(191). Salvatori, P.; Marotta, G.; Cinti, A.; Mosconi, E.; Panigrahi, M.; Giribabu, L.; Nazeeruddin, M. K.; De Angelis, F. "A New Terpyridine Cobalt Complex Redox Shuttle for Dye-Sensitized Solar Cells" Inorg. Chim. Acta 2013, 406, 106–112 (link)

(190). Umari, P.; Giacomazzi, L.; De Angelis, F.; Pastore, M.; Baroni, S. "Energy-level alignment in organic dye-sensitized TiO2 from GW calculations" J. Chem. Phys. 2013, 139, 014709 (link) This article has been chosen to be included in the 2013 JCP Editors’ Choice collection

(189). Rossi, E.;  Colombo, A.; Dragonetti, C.; Righetto, S.; Roberto, D.; Ugo, R.; Valore, A.; Williams, J. A. G.; Lobello, M. G.; De Angelis, F.;  Fantacci, S.; Ledoux-Rak, I.; Singh, A.; Zyss, J. "Tuning the Dipolar Second-Order Nonlinear Optical Properties of Cyclometalated Platinum(II) Complexes withTridentate N^C^N Binding Ligands" Chem. Eur. J. 2013, 19, 9875–9883 (link)

(188). Di Carlo, G.; Orbelli Biroli,A.; Pizzotti, M.; Tessore,F.; Trifiletti, V.; Ruffo, R.; Abbotto, A.; Amat, A.; De Angelis, F.; Mussini, P. R. "Tetraaryl ZnII Porphyrinates Substituted at β-Pyrrolic Positions as Sensitizers in Dye-Sensitized Solar Cells: A Comparison with meso-Disubstituted Push–Pull ZnII Porphyrinates" Chem. Eur. J. 2013, 19, 10723–10740  (link)

(187). Mosconi, E.; Amat, A.; Nazeeruddin, M. K.; Graetzel, M.;  De Angelis, F "First Principles Modeling of Mixed Halide Organometal Perovskites for Photovoltaic Applications" J. Phys. Chem. C 2013, 117, 13902–13913 (link) Highlighted in ACS select (link)

(186). Srimath Kandada, A. R.;  Fantacci, S.;  Guarnera, S.;  Polli, D.;  Lanzani, G.; De Angelis, F.; Petrozza, A. "Role of Hot Singlet Excited States in Charge Generation at the Black Dye/TiO2 Interface" ACS Appl. Mater. Interfaces 2013, 5, 4334–4339 (link)

(185). Agrawal, S.; Pastore, M.; Marotta, G.; Reddy, M. A.; Chandrasekharam, M.; De Angelis, F. "Optical Properties and Aggregation of Phenothiazinebased Dye Sensitisers for Solar Cells Applications: A Combined Experimental and Computational Investigation" J. Phys. Chem. C 2013, 117, 9613–9622 (link)

(184). Giribabu, L.; Singh, V. K.; Jella, T.; Soujanya, Y.; Amat, A.; De Angelis, F.; Yella, A.; Gao, P.; Nazeeruddin, M. K. "Sterically demanded unsymmetrical zinc phthalocyanines for dye-sensitized solar cells"  Dyes Pigments 2013, 98, 518–529 (link)

(183). Wang, S. W.; Wu, K. L.; Ghadiri, E.; Lobello, M. G.; Ho, Y. C.; Chi, Y.; Moser, J. E.; De Angelis, F.; Graetzel, M.; Nazeeruddin, M. K. "Engineering of Thiocyanate-free Ru(II) Sensitizers for High Efficiency Dye-Sensitized Solar Cells" Chem. Sci2013, 4, 24232433 (link)

(182). Fantacci, S.; Lobello, M.G.; De Angelis, F. "Everything you always wanted to Know about Black Dye (but Were Afraid to Ask): A DFT/TDDFT Investigation" Chimia 2013 ,67, 121128 (link)

(181). Pastore, M.; De Angelis, F."Intermolecular Interactions in Dye-Sensitized Solar Cells: A Computational Modeling Perspective" J. Phys. Chem. Lett2013, 4, 956–974 (link) (cover)

(180). Pastore, M.; Fantacci, S.; De Angelis, F. "Modeling Excited States and Alignment of Energy Levels in Dye-Sensitized Solar Cells: Successes, Failures, and Challenges" J. Phys. Chem. C  2013, 117, 3685–3700 (link)

(179). Melucci, M.; Favaretto, L.; Zambianchi, M.; Durso, M.; Gazzano, M.; Capelli, R.; Muccini, M.;  Biondo, V.; Toffanin, S.; Troisi, S.; Koopman, W.; De Angelis, F.; Lobello, M. G.; Zanelli, A.; Monari, M.; Generali, G. "Molecular tailoring of new thieno(bis)imide-based semiconductors for single layer ambipolar light emitting transistors" Chem. Mater. 2013, 25, 668–676 (link)

(178). Nunzi, F.; Mosconi, E.; Storchi, L.; Ronca, E.; Selloni, A.; Graetzel; M.; De Angelis, F. "Inherent ElectronicTrap States in TiO2 Nanocrystals: Effect of Saturation and Sintering" Energy Environ. Sci. 2013, 6, 1221–1229 (link)

(177). Salvatori, P.; Marotta, G.; Cinti, A.; Anselmi, C.; Mosconi, E.; De Angelis, F. "Supramolecular Interactions of Chenodeoxycholic Acid Increase the Efficiency of Dye-Sensitized Solar Cells Based on a Cobalt Electrolyte" J. Phys. Chem. C 2013, 3874–3887 (link)

(176). Longhi,  E.; Bossi, A.; Di Carlo, G.; Maiorana,  S.; De Angelis, F.; Salvatori,  P.; Petrozza,  A.; Binda,  M.; Roiati,  V.; Romana Mussini, P.; Baldoli, C.; Licandro, E. "Metal-Free Benzodithiophene-Containing Organic Dyes for Dye-Sensitized Solar Cells" Eur. J. Org. Chem.2013, 84–94 (link)

(175). Durso, M.; Gentili, D.; Bettini, C.; Zanelli, A.;  Cavallini, M.;  De Angelis, F.;  Lobello, M. G.;   Biondo, V.;  Muccini, M.; Capelli, R.; Melucci, M. "π-Core tailoring for new high performance thieno(bis)imide based n-type molecular semiconductors" Chem. Commun.2013, 49, 42984300 (link)

(174). Barozzino Consiglio, G.; Pedna, F.; Fornaciari, C.; Fabrizi de Biani, F.; Marotta, G.; Salvatori, P.; Basosi, R.; De Angelis, F.; Mordini, A.; Parisi, M. L.; Peruzzini, M.; Reginato, G.; Taddei, M.; Zani, L. "Assessment of new gem-silanediols as suitable sensitizers for dye-sensitized solar cells" J. Organomet. Chem. 2013, 723, 198–206 (link)

(173). Ronca, E.; Pastore, M.; Belpassi, L.; Tarantelli, F.; De Angelis, F. "Influence of the Dye Molecular Structure on the TiO2 Conduction Band in Dye-Sensitized Solar Cells: Disentangling Charge Transfer and Electrostatic Effects" Energy Environ. Sci. 2013, 6, 183–193 (link)

(172). Zaarour, M.; Guerchais, V.; Le Bozec, H.; Dragonetti, C.; Righetto, S.;  Roberto, D.; De Angelis, F.; Fantacci, S.; Lobello, M. G. "An investigation on the second order nonlinear optical response of tris-cyclometallated Ir(III) complexes with variously substituted 2-phenylpyridines" Dalton Trans. 2013, 42, 155159 (link)

2012


(171). Mosconi, E.; Yum, J. H.; Kessler, F.; Gomez-Garcia, C. J.; Zuccaccia, C.; Cinti, A.; Nazeeruddin, M. K.; Graetzel, M.; De Angelis, F. "Cobalt Electrolyte/Dye Interactions in Dye-Sensitized Solar Cells: A combined Computational and Experimental Study" J. Am. Chem. Soc. 2012, 134, 19438–19453 (link)

(170). Anselmi, C.; Mosconi, E.; Pastore, M.; Ronca, E.; De Angelis, F. "Adsorption of organic dyes on TiO2 surfaces in dye-sensitized solar cells: interplay of theory and experiment " Phys. Chem. Chem. Phys. 2012, 14, 1596315974 (link)

(169). Cianchetta, I.; Colantoni, I.; Talarico, F.; d'Acapito, F.; Trapananti, A.; Maurizio, C.; Fantacci, S.; Davoli, I. "Discoloration of the smalt pigment: experimental studies and ab initio calculations" J. Anal. At. Spectrom. 2012, 27, 19411948 (link)

(168). De Angelis, F.; Vitillaro, G.; Kavan, L.; Nazeeruddin, M. K.; Graetzel, M. "Modeling Ruthenium-Dye-Sensitized TiO2 Surfaces Exposing the (001) or (101) Faces: A First-Principles Investigation" J. Phys. Chem. C 2012, 116, 18124−18131 (link)

(167). Li, X.; Reynal, A.; Barnes, P.; Humphry-Baker, R.; Zakeeruddin, S. M.; De Angelis, F.; O'Regan, B. C. "Measured binding coefficients for iodine and ruthenium dyes; implications for recombination in dye sensitised solar cells" Phys. Chem. Chem. Phys. 2012, 14, 1542115428 (link)

(166). Caddeo, C.; Malloci, G.; De Angelis, F.; Colombo, L.; Mattoni, A. "Optoelectronic properties of (ZnO)60 isomers" Phys. Chem. Chem. Phys. 2012, 14, 1429314298 (link)

(165). Azpiroz, J. M.; Infante, I.; Lopez, X.; Ugalde, J. U.; De Angelis, F. "A first-principles study of II–VI (II = Zn; VI = O, S, Se, Te) semiconductor nanostructures" J. Mater. Chem. 2012, 22, 2145321465 (link)

(164). Coluccini, C.; Manfredi, N.; Salamone, M. M.; Ruffo, R.; Lobello, M. G.; De Angelis, F.; Abbotto, A. “Quaterpyridine ligands for panchromatic Ru(II) dye sensitizers” J. Org. Chem. 2012, 77, 7945–7956 (link)

(163). Mussini, P. M.; Orbelli Biroli, A.; Tessore, F.; Pizzotti, M.; Biaggi, C.; Di Carlo, G.; Lobello, M. G.; De Angelis, F. "Modulating the electronic properties of asymmetric push-pull and symmetric Zn(II)-diarylporphyrinates with para substituted phenylethynyl moieties in 5,15 meso positions: a combined electrochemical and spectroscopic investigation" Electrochim. Acta 2012, 85, 509523 (link)

(162). Pizzoli, G.; Lobello , M. G.; Carlotti, B.; Elisei, F.; Nazeeruddin, M. K.; Vitillaro, G.; De Angelis, F. “Acid–base properties of the N3 ruthenium(II) solar cell sensitizer: a combined experimental and computational analysis” Dalton Trans. 2012, 41, 11841−11848 (link)

(161). Pastore, M.; De Angelis, F. "First-Principles Computational Modeling of Fluorescence Resonance Energy Transfer in Co-Sensitized Dye Solar Cells" J. Phys. Chem. Lett. 2012, 3, 2146−2153 (link)

(160). Melucci, M.; Durso, M.; Zambianchi, M.; Treossi, E.; Xia, Z. Y.; Manet, I.; Giambastiani, G.; Ortolani, L.; Morandi, V.; De Angelis, F.; Palermo, V. "Graphene–organic hybrids as processable, tunable platforms for pH-dependent photoemission, obtained by a new modular approach" J. Mater. Chem. 2012, 22, 1823718243 (link)

(159). Cappelletti, D.; Ronca, E.; Belpassi, L., Tarantelli, F.; Pirani, F. "Revealing Charge-Transfer Effects in Gas-Phase Water Chemistry" Acc. Chem. Res2012, 45, 1571–1580 (link)

(158). Amat, A.;  Fantacci, S.;  De Angelis, F.;  Carlotti, B.;  Elisei , F. “DFT/TDDFT investigation of the stepwise deprotonation in tetracycline: pKa assignment and UV-vis spectroscopy” Theor. Chem. Acc2012, 131, 1218 (link)

(157). Colombo, A.; Locatelli, D.; Roberto, D.; Tessore, F.; Ugo, R; Cavazzini, M.; Quici, S.; De Angelis, F.; Fantacci, S.; Ledoux-Rak, I.; Tancrez, N.; Zyss, J. “New [(D-terpyridine)-Ru-(D or A-terpyridine)][4-EtPhCO2](2) complexes (D = electron donor group; A = electron acceptor group) as active second-order non linear optical chromophores “  Dalton  Trans2012, 41, 67076714 (link)

(156). Pastore, M.; Mosconi, E.; Fantacci, S.; De Angelis, F. "Computational Investigations on Organic Sensitizers for Dye-Sensitized Solar Cells" Curr. Org. Synth. 2012, 9, 215232 (link)

(155). Amat, A.; De Angelis, F. "Challenges in the Simulation of Dye-Sensitized ZnO Solar Cells: Quantum Confinement, Alignment of Energy Levels and Excited States Nature at the Dye/Semiconductor Interface" Phys. Chem. Chem. Phys. 201214, 1066210668 (link)

(154). Chang, D. W.; Tsao, H. N.; Salvatori, P.; De Angelis, F.; Graetzel, M.; Park, S. M.; Dai, L.; Lee, H. J.; Baek, J. B.; Nazeeruddin, M. K.  "Bistriphenylamine-based organic sensitizers with high molar extinction coefficients for dye-sensitized solar cells" RSC Adv. 2012, 2, 62096215 (link)

(153). Kovyrshin, A.; De Angelis, F.; Neugebauer, J. "Selective TDDFT with automatic removal of ghost transitions:  application to a perylene-dye-sensitized solar cell model" Phys. Chem. Chem. Phys2012,14, 86088619 (link)

(152). Abbotto, A.; Seri, M.; Dangate, M. S.; De Angelis, F.; Manfredi, N.; Mosconi, E.; Bolognesi, M.; Ruffo, R.; Salamone, M. M.; Muccini, M. "A Vinylene-Linked Benzo[1,2-b:4,5-b’]dithiophene-2,1,3-Benzothiadiazole Low-Bandgap Polymer" J. Polym. Sci. Pol. Chem. 2012, 50, 28292840 (link) (Cover)

(151). Pastore, M.; Mosconi, E.; De Angelis, F. "Computational Investigation of Dye−Iodine Interactions in OrganicDye-Sensitized Solar Cells" J. Phys. Chem. C 2012, 116, 5965−5973 (link)

(150). Mosconi, E.; Selloni, A.; De Angelis, F. "Solvent Effects on the Adsorption Geometry and Electronic Structure of Dye-Sensitized TiO2: A First-Principles Investigation" J. Phys. Chem. C 2012, 116, 5932−5940 (link)

(149). Xu, M.; Zhang, M.; Pastore, M.; Li, R.; De Angelis, F.;  Wang, P. "Joint electrical, photophysical and computational studies on D-π-A dye sensitized solar cells: the impacts of dithiophene rigidification" Chem. Sci.2012, 3, 976–983 (link)

(148). Dualeh, A.; De Angelis, F.; Fantacci, S.; Moehl,T.; Yi, C.; Kessler, F.; Baranoff, E., Nazeeruddin, M. K.; Graetzel, M. "Influence of Donor Groups of Organic D–π–A Dyes on Open-Circuit Voltage in Solid-State Dye-Sensitized Solar Cells" J. Phys. Chem. C 2012, 116, 1572–1578 (link)

(147). Pastore, M.; De Angelis, F. "Computational modelling of TiO2 surfaces sensitized by organic dyes with different anchoring groups: adsorption modes, electronic structure and implication for electron injection/recombination" Phys. Chem. Chem. Phys. 2012, 14, 920928 (link)

 

2011


(146). Abbotto, A.; Leandri, V.; Manfredi, N.; De Angelis, F.; Pastore, M.; Yum, J. H; Nazeeruddin, M. K.; Graetzel, M. "Bis-Donor–Bis-Acceptor Tribranched Organic Sensitizers for Dye-Sensitized Solar Cells" Eur. J. Org. Chem. 2011, 6195–6205 (link)

(145). Azpiroz, J. M.; Mosconi, E.; De Angelis, F. "Modeling ZnS and ZnO Nanostructures: Structural, Electronic, and Optical Properties" J. Phys. Chem. C 2011, 115, 25219–25226 (link)

(144). Scrascia, A.; Pastore, M.; Yin, L.; Picca, R. A.; Manca, M.; Guo, Y. C.; De Angelis, F.; Della Sala, F.; Cingolani, R.; Gigli, G.; Ciccarella, G. "Organic Dyes Containing A Triple Bond Spacer for Dye Sensitized Solar Cells: A Combined Experimental and Theoretical Investigation" Curr. Org. Chem. 2011,15, 3535–3543 (link)

(143). Orbelli Biroli, A.; Tessore, F.;  Pizzotti, M.;  Biaggi, C.;  Ugo, R.; Caramori, S.; Aliprandi, A.; Bignozzi, C. A.; De Angelis, F.; Giorgi, G.; Licandro, E.; Longhi, E. " A Multitechnique Physicochemical Investigation of Various Factors Controlling the Photoaction Spectra and of Some Aspects of the Electron Transfer for a Series of Push-Pull Zn(II) Porphyrins Acting as Dyes in DSSCs" J. Phys. Chem. C 2011, 115, 2317023182 (link)

(142). Gebauer, R.; De Angelis, F. " A combined molecular dynamics and computational spectroscopy study of a dye-sensitized solar cell" New J. Phys. 2011, 13, 085013 (link)

(141). Fantacci, S.; De Angelis, F.; Nazeeruddin, M. K.; Graetzel, M. "Electronic and Optical Properties of the Spiro-MeOTAD Hole Conductor in Its Neutral and Oxidized Forms: A DFT/TDDFT Investigation" J. Phys. Chem. C 2011, 115, 23126–23133 (link)

(140). Fantacci, S.; De Angelis, F. "A computational approach to the electronic and optical properties of Ru(II) and Ir(III) polypyridyl complexes: Applications to DSC, OLED and NLO " Coord. Chem. Rev. 2011, 255, 2704–2726 (link)

(139). Lee, D. H.; Lee, M. J.; Song, H. M.; Song, B. J.; Seo, K. D.; Pastore, M.; Anselmi, C.; Fantacci, S.; De Angelis, F.; Nazeeruddin, M. K.; Graetzel, M.; Kim, H. K. "Organic dyes incorporating low-band-gap chromophores based on p-extended benzothiadiazole for dye-sensitized solar cells" Dyes Pigments 2011, 91, 192 –198 (link)

(138). Mosconi, E.; De Angelis, F. "DFT Investigation of Ligand-Based Reduction of CO2 to CO on an Anionic Niobium Nitride Complex: Reaction Mechanism and Role of the Na+ Counterion" Organometallics 2011, 30, 48384846 (link)

(137). Lobello, M. G.; Fantacci, S.; De Angelis F. " Computational Spectroscopy Characterization of the Species Involved in Dye Oxidation and Regeneration Processes in Dye-Sensitized Solar Cells" J. Phys. Chem. C 2011, 115, 18863–18872 (link)

(136). Coluccini, C.; Manfredi, N.; Herrera Calderon, E.; Salamone, M.; Ruffo, R.; Roberto, D.; Lobello, M. G.; De Angelis, F.; Abbotto, A. "Photophysical and Electrochemical Properties of Thiophene-Based 2-Arylpyridines"  Eur. J. Org. Chem. 2011, 5587–5598 (link)

(135). Seo, K. D.; Song, H. M.; Lee, M. J.; Pastore, M.; Anselmi, C.; De Angelis, F.; Nazeeruddin, M. K.; Graetzel, M.; Kim, H. K. "Coumarin dyes containing low-band-gap chromophores for dye-sensitised solar cells"  Dyes  Pigments 2011,  90, 304–310 (link)

(134). De Angelis, F.; Armelao, L. "Optical properties of ZnO nanostructures: a hybrid DFT/TDDFT investigation " Phys. Chem. Chem. Phys. 2011, 13, 467–475 (link)

(133). Abbotto, A.; Sauvage, F.; Barolo, C.; De Angelis, F.; Fantacci, S.; Graetzel, M.; Manfredi, N.; Marinzi, C.; Nazeeruddin, M. K. "Panchromatic ruthenium sensitizer based on electron-rich heteroarylvinylene π-conjugated quaterpyridine for dye-sensitized solar cells"  Dalton Trans. 2011, 40, 234–242 (link)

(132). Pastore, M.; De Angelis, F. "Computational Modeling of Stark Effects in Organic Dye-Sensitized TiO2 Heterointerfaces" J. Phys. Chem. Lett. 2011, 2, 1261–1267 (link)

(131). De Angelis, F.; Fantacci, S.; Mosconi, E.; Nazeeruddin, M. K.; Graetzel, M. "Absorption Spectra and Excited State Energy Levels of the N719 Dye on TiO2 in Dye-Sensitized Solar Cell Models"  J. Phys. Chem. C 2011, 115, 8825–8831 (link)

(130). Planells, M.; Pelleja, L.; Clifford, J. N.; Pastore, M.; De Angelis, F.; Lopez, N.; Marder, S. R.; Palomares, E."Energy levels, charge injection, charge recombination and dye regeneration dynamics for donor–acceptor π-conjugated organic dyes in mesoscopic TiO2 sensitized solar cells " Energy Environ. Sci. 2011, 4, 1820–1829 (link)

(129). Vazquez, S. M.; Abbotto, A.; De Angelis, F.; Foggi, P.; Lapini, A.; Lima, M.; Lobello, M.; Marcelli, A.; Touceda, P. T. "Transient absorption spectroscopy of a heteroaromatic donor–acceptor-π-conjugated 2,2′-bipyridine dye" J. Mol. Struc. 2011, 993, 464–469 (link)

(128). Lobello, M. G.; Fantacci, S.; Credi, A.; De Angelis, F. "pH-Sensitive Bis(2,2′:6′,2"-terpyridine)ruthenium(II) Complexes – A DFT/TDDFT Investigation of Their Spectroscopic Properties" Eur. J. Inorg. Chem. 2011, 1605–1613 (link)

(127). De Angelis, F.; Fantacci, S.; Gebauer, R. "Simulating Dye-Sensitized TiO2 Heterointerfaces in Explicit Solvent: Absorption Spectra, Energy Levels, and Dye Desorption"  J. Phys. Chem. Lett. 2011, 2, 813–817 (link)

(126). Nunzi, F.; De Angelis, F. "DFT Investigations of Formic Acid Adsorption on Single-Wall TiO2 Nanotubes: Effect of the Surface Curvature" J. Phys. Chem. C 2011, 115, 2179–2186 (link)

(125). Baranoff, E.; Fantacci, S.; De Angelis, F.; Zhang, X.; Scopelliti, R.; Graetzel, M.; Nazeeruddin, M. K."Cyclometalated Iridium(III) Complexes Based on Phenyl-Imidazole Ligand" Inorg. Chem. 2011, 50, 451–462 (link)

(124). Amat, A.; Rosi, F.; Miliani, C.; Sgamelloti, A.; Fantacci, S. "Theoretical and experimental investigation on the spectroscopic properties of indigo dye" J. Mol. Struct. 2011, 993, 43–51 (link)

(123). Piovesana, O.; Chiari, B.; Cinti, A.; Sulpice, A. "Synthesis, Structure, and Magnetic Properties of Cu2L2Cl2 (LH = N-Salicylidene-1,2-ethanediamine) – A New S = 1/2 Spin–Liquid Candidate" Eur. J. Org. Chem. 2011, 2011, 4414–4420 (link)

 

2010


(122). Amat, A.; Clementi, C.; Miliani, C.; Romani, A.;  Sgamellotti, A.; Fantacci, S. "Complexation of apigenin and luteolin in weld lake: a DFT/TDDFT investigation" Phys. Chem. Chem. Phys. 2010, 12, 6672–6684 (link)

(121). Nunzi, F.; Fantacci, S.; Cariati, E.; Tordin, E.; Casati, N.; Macchi, P. "Stabilization through p-dimethylaminobenzaldehyde of a new NLO-active phase of [E-4-(4-dimethylaminostyryl)-1-methylpyridinium] iodide: synthesis, structural characterization and theoretical investigation of its electronic properties"  J. Mater. Chem.  2010, 20, 7652–7660 (link)

(120). Abbotto, A.; Calderon, E. H.; Dangate, M. S.; De Angelis, F.; Manfredi, N.; Mari, C. M.; Marinzi, C.; Mosconi, E.; Muccini, M.; Ruffo, R.; Seri, M. "Pyridine−EDOT Heteroarylene−Vinylene Donor−Acceptor Polymers"  Macromolecules 2010, 43, 9698–9713 (link)

(119). Pastore, M.; Fantacci, S.; De Angelis, F. "Ab Initio Determination of Ground and Excited State Oxidation Potentials of Organic Chromophores for Dye-Sensitized Solar Cells"  J. Phys. Chem. C 2010, 114, 22742–22750 (link)

(118). Valore, A.; Colombo, A.; Dragonetti, C.; Righetto, S.; Roberto, D.; Ugo, R.; De Angelis, F.; Fantacci, S. "Luminescent cyclometallated Ir(III) and Pt(II) complexes with β-diketonate ligands as highly active second-order NLO chromophores" Chem. Comm. 2010, 46, 2414–2416 (link)

(117). Valore, A.; Cariati, E.; Dragonetti, C.; Righetto, S.; Roberto, D.; Ugo, R.; De Angelis, F.; Fantacci, S.; Sgamellotti, A.; Macchioni, A.; Zuccaccia, D. "Cyclometalated Ir-III Complexes with Substituted 1,10-Phenanthrolines: A New Class of Efficient Cationic Organometallic Second-Order NLO Chromophores " Chem. Eur. J. 2010, 16, 4814–4825 (link)

(116). Rizzo, F.; Cavazzini, M.; Righetto, S.; De Angelis, F.; Fantacci, S.; Quici, S. "A Joint Experimental and Theoretical Investigation on Nonlinear Optical (NLO) Properties of a New Class of Push–Pull Spirobifluorene Compounds" Eur. J. Org. Chem. 2010, 4004–4016 (link)

(115). Benincori, T.; Bonometti, V.; De Angelis, F.; Falciola, L.; Muccini, M.; Mussini, P. R.; Pilati, T.; Rampinini, G.; Rizzo, S.; Toffanin, S.; Sannicolo, F. "Towards Molecular Design Rationalization in Branched Multi-Thiophene Semiconductors: The 2-Thienyl-Persubstituted a-Oligothiophenes" Chem. Eur. J. 2010, 16, 9086–9098 (link)

(114). Baranoff, E.; Bolink, H. J.; De Angelis, F.; Fantacci, S.; Di Censo, D.; Djellab, K.; Graetzel, M.; Nazeeruddin, M. K. "An inconvenient influence of iridium(III) isomer on OLED efficiency" Dalt. Trans. 2010, 39, 8914–8918 (link)

(113). Calabrese, V.; Quici, S.; Rossi, E.; Cariati, E.; Dragonetti, C.; Roberto, D.; Tordin, E.; De Angelis, F.; Fantacci, S. "Highly stable 7-N,N-dibutylamino-2-azaphenanthrene and 8-N,N-dibutylamino-2-azachrysene as a new class of second order NLO-active chromophores" Chem. Comm. 2010, 46, 8374–8376 (link)

(112). De Angelis, F. "Direct vs. indirect injection mechanisms in perylene dye-sensitized solar cells: A DFT/TDDFT investigation"  Chem. Phys. Lett. 2010, 493, 323–327 (link)

(111). De Angelis, F.; Fantacci, S.; Selloni, A.; Nazeeruddin, M. K.; Graetzel, M. "First-Principles Modeling of the Adsorption Geometry and Electronic Structure of Ru(II) Dyes on Extended TiO2 Substrates for Dye-Sensitized Solar Cell Applications" J. Phys. Chem. C 2010, 114, 6054–6061 (link)

(110). Valore, A.; Cariati, E.; Righetto, S.; Roberto, D.; Tessore, F.; Ugo, R.; Fragala, I. L.; Fragala, M. E.; Malandrino, G.; De Angelis, F.; Belpassi, L.; Ledoux- Rak, I.; Thi, K. H.; Zyss, J. "Fluorinated ß-Diketonate Diglyme Lanthanide Complexes as New Second-Order Nonlinear Optical Chromophores: The Role of f Electrons in the Dipolar and Octupolar Contribution to Quadratic Hyperpolarizability" J. Am. Chem. Soc. 2010, 132, 4966–4970 (link)

(109). Pastore, M.; Mosconi, E.; De Angelis, F.; Graetzel, M. "A Computational Investigation of Organic Dyes for Dye-Sensitized Solar Cells: Benchmark, Strategies, and Open Issues" J. Phys. Chem. C 2010, 114, 7205–7212 (link)

(108). Pastore, M.; De Angelis, F. "Aggregation of Organic Dyes on TiO2 in Dye-Sensitized Solar Cells Models: An ab Initio Investigation" ACS NANO 2010, 4, 556–562 (link)

(107). Mosconi, E.; De Angelis, F.; Belpassi, L.; Tarantelli, F.; Alunni, S. "DFT studies of ß-elimination reactions in water solution with different bases: Theory vs experiment" J. Mol. Struc-Theochem 2010, 940, 103–114 (link)

(106). Fantacci, S.; Amat, A.; Sgamelloti, A. "Computational Chemistry Meets Cultural Heritage: Challenges and Perspectives" Acc. Chem. Res. 2010, 43, 802–813 (link)

2009


(105). Amat, A.; Clementi, C.; De Angelis, F.; Sgamellotti, A.; Fantacci, S. "Absorption and Emission of the Apigenin and Luteolin Flavonoids: A TDDFT Investigation" J. Phys. Chem. A 2009, 113, 15118–15126 (link)

(104). De Angelis, F.; Belpassi, L.; Fantacci, S. "Spectroscopic properties of cyclometallated iridium complexes by TDDFT" J. Mol. Struc-Theochem 2009, 914, 74–86 (link)

(103). Mosconi, E.; De Angelis, F.; Belpassi, L.; Tarantelli, F.; Alunni, S. "Merging of E2 and E1cb Reaction Mechanisms: A Combined Theoretical and Experimental Study"  Eur. J. Org. Chem. 2009, 5501–5504 (link)

(102). Nunzi, F.; Sgamellotti, A.; De Angelis, F. "Cr(CO)3-Activated Diels–Alder Reaction on Single-Wall Carbon Nanotubes: A DFT Investigation"  Chem. Eur. J. 2009, 15, 4182–4189 (link)

(101). Bolink, H. J.; De Angelis, F.; Baranoff, E.; Klein, C.; Fantacci, S.; Coronado, E.; Sessolo, M.; Kalyanasundaram, K.; Graetzel, M.; Nazeeruddin, M. K "White-light phosphorescence emission from a single molecule: application to OLED " Chem. Comm. 2009, 4672–4674 (link)

(100). Beverina, L.; Ruffo, R.; Mari, C. M.; Pagani, G. A.; Sassi, M.; De Angelis, F.; Fantacci, S.; Yum, J.-H.; Graetzel, M.; Nazeeruddin, M. K. "Panchromatic Cross-Substituted Squaraines for Dye-Sensitized Solar Cell Applications" ChemSusChem 2009, 2, 621–624 (link)

(99). Abbotto, A.; Manfredi, N.; Marinzi, C.; De Angelis, F.; Mosconi, E.; Yum, J.-H.; Xianxi, Z.; Nazeeruddin, M. K.; Graetzel, M. "Di-branched di-anchoring organic dyes for dye-sensitized solar cells"  Energy Environm. Sci. 2009, 2, 1094–1101 (link)

(98). Beverina, L.; Ruffo, R.; Patriarca, G.; De Angelis, F.; Roberto, D.; Righetto, S.; Ugo, R.; Pagani, G. A. "Second harmonic generation in nonsymmetrical squaraines: tuning of the directional charge transfer character in highly delocalized dyes " J. Mater. Chem. 2009, 19, 8190–8197 (link)

(97). Mroz, W.; Bombenger, J. P.; Botta, C.; Biroli, A. O.; Pizzotti, M.; De Angelis, F.; Belpassi, L.; Tubino, R.; Meinardi, F. "Oligothiophenes Nano-organized on a Cyclotetrasiloxane Scaffold as a Model of a Silica-Bound Monolayer: Evidence for Intramolecular Excimer Formation" Chem. Eur. J. 2009, 15, 12791–12798 (link)

(96). Rocca, D.; Gebauer, R.; De Angelis, F.; Nazeeruddin, M. K.; Baroni, S. "Time-dependent density functional theory study of squaraine dye-sensitized solar cells"  Chem. Phys. Lett. 2009, 475, 49–53 (link)

(95). Chen, P.; Yum, J. H.; De Angelis, F.; Mosconi, E.; Fantacci, S.; Moon, S.-J.; Baker, R. H.; Ko, J.; Nazeeruddin, M. K.; Graetzel, M. "High Open-Circuit Voltage Solid-State Dye-Sensitized Solar Cells with Organic Dye" Nano. Lett. 2009, 9, 2487–2492 (link)

(94). Pizzotti, M.; Tessore, F.; Orbelli Biroli, A.; Ugo, R.; De Angelis, F.; Fantacci, S.; Sgamellotti, A.; Zuccaccia, D.; Macchioni, A. "An EFISH, Theoretical, and PGSE NMR Investigation on the Relevant Role of Aggregation on the Second Order Response in CHCl3 of the Push-Pull Chromophores [5-[[4'-(Dimethylamino)phenyl]ethynyl]-15-[(4''-nitrophenyl)ethynyl]-10,20-diphenylporphyrinate] M(II) (M = Zn, Ni)" J. Phys. Chem. C 2009, 113, 11131–11141 (link)

(93). Minaev, B.; Ågren, H.; De Angelis, F. "Theoretical design of phosphorescence parameters for organic electro-luminescence devices based on iridium complexes" Chem. Phys. 2009, 358, 245–257 (link)

(92). Dragonetti, C.; Righetto, S.; Roberto, D.; Valore, A.; Benincori, T.; Sannicolo, F.; De Angelis, F.; Fantacci, S. “Cationic cyclometallated iridium(III) complexes with substituted 1,10-phenanthrolines: The role of the cyclometallated moiety on this new class of complexes with interesting luminescent and second order non-linear optical properties” J. Mater Sci: Mater Electron 2009, 20, 460–464 (link)

2008


(91). Amat, A.; De Angelis, F.; Sgamellotti, A.; Fantacci, S. "Theoretical investigation of the structural and electronic properties of luteolin, apigenin and their deprotonated species"   J. Mol. Struc-Theochem 2008, 868, 12–21 (link)

(90). Dragonetti, C.; Righetto, S.; Roberto, D.; Ugo, R.; Valore, A.; Demartin, F.; De  Angelis, F.; Sgamellotti, A.; Fantacci, S. "The role of 5-R-1,10-phenanthroline (R = CH3, NO2) on the emission properties and second-order NLO response of cationic Ir(III) organometallic chromophores"  Inorg. Chim. Acta 2008, 361, 4070–4076 (link)

(89). De Angelis, F.; Fantacci, S.; Selloni, A.  Alignment of the dye’s molecular levels with the TiO2 band edges in dye-sensitized solar cells: A DFT-TDDFT study” Nanotech. 2008, 19, 424002 (link)

(88). Amat, A.; De Angelis, F.; Sgamellotti, A.; Fantacci, S. "Acid–base chemistry of luteolin and its methyl-ether derivatives: A DFT and ab initio investigation"  Chem. Phys. Lett. 2008, 462, 313–317 (link)

(87). Benincori, T.; Capaccio, M.; De Angelis, F.; Falciola, L.; Muccini, M.; Mussini, P.; Ponti, A.; Toffanin, S.; Traldi, P.; Sannicolo, F. "Spider-Like Oligothiophenes" Chem. Eur. J. 2008, 14, 459–471 (link)

(86). Mosconi, E.; De Angelis, F.; Tarantelli, F.; Alunni, S.; Sgamellotti, A. "A DFT investigation of base-catalyzed ß-elimination reactions in water solution for systems activated by the pyridine ring: Theory vs. experiment" Chem. Phys. Lett. 2008, 460, 100–107 (link)

(85). Abbotto, A.; Barolo, C.; Bellotto, L.; De Angelis, F.; Graetzel, M.; Manfredi, N.; Marinzi, C.; Fantacci, S.; Yum, J.-H.; Nazeeruddin, M. K. "Electron-rich heteroaromatic conjugated bipyridine based ruthenium sensitizer for efficient dye-sensitized solar cells "  Chem. Comm. 2008, 5318–5320 (link)

(84). Hagberg, D. P.; Yum, J. H.; Lee, H.; De Angelis, F.; Marinado, T.; Karlsson, K. M.; Humphry-Baker, R.; Sun, L.; Hagfeldt, A.; Graetzel, M.; Nazeeruddin, M. K. "Molecular Engineering of Organic Sensitizers for Dye-Sensitized Solar Cell Applications" J. Am. Chem. Soc. 2008, 130, 6259–6266 (linK)

(83). Di Censo, D.; Fantacci, S.; De Angelis, F.; Klein, C.; Evans, N.; Kalyanasundaram, K.; Bolink, H. J.; Graetzel, M.; Nazeeruddin, M. K. "Synthesis, Characterization, and DFT/TD-DFT Calculations of Highly Phosphorescent Blue Light-Emitting Anionic Iridium Complexes"  Inorg. Chem. 2008, 47, 980–989.(link)

(82). De Angelis, F.; Santoro F.; Nazeeruddin, M. K.; Barone V. "Ab Initio Prediction of the Emission Color in Phosphorescent Iridium(III) Complexes for OLEDs"  J. Phys. Chem. B 2008, 112, 13181–13183 (link)

(81). Nunzi, F.; Fantacci, S.; De Angelis, F.; Sgamellotti, A.; Cariati, S. E.; Ugo, R.; Macchi, P. “Theoretical Investigations of the Effects of J-aggregation on the Linear and Nonlinear Optical Properties of E-4-(4-dimethylaminostyryl)-1-methylpyridinium [DAMS+]”  J. Phys. Chem. C 2008, 112, 1213–1226 (link)

(80). Abbotto, A.; Bellotto, L.; De Angelis, F.; Manfredi, N.; Marinzi, C. "Heteroaromatic donor-acceptor p-conjugated 2,2’-bipyridines” Eur. J. Org. Chem. 2008, 5047–5054 (link)

(79). Rigamonti, L.; Cinti, A.; Forni, A.; Pasini, A.; Piovesana, O. "Copper(II) Complexes of Tridentate Schiff Bases of 5-Substituted Salicylaldehydes and Diamines – The Role of the Substituent and the Diamine in the Formation of Mono-, Di- and Trinuclear Species – Crystal Structures and Magnetic Properties"  Eur. J. Org. Chem. 2008, 2008, 3633–3647 (link)

2007


(78). De Angelis, F.; Fantacci, S.; Selloni, A.; Nazeeruddin, M. K.; Graetzel, M. "Time-Dependent Density Functional Theory Investigations on the Excited States of Ru(II)-Dye-Sensitized TiO2 Nanoparticles: The Role of Sensitizer Protonation" J. Am. Chem. Soc. 2007, 129, 14156–14157 (link)

(77). Dragonetti, D.; Falciola, L.; Mussini, P.; Righetto, S.; Roberto, D.; Ugo, R.; De Angelis, F.; Fantacci, S.; Sgamellotti, A.; Ramon, M.; Muccini, M. “The Role of Substituents on Functionalized 1,10-Phenanthroline in Controlling the Emission Properties of Cationic Iridium(III) Complexes of Interest for  Electroluminescent Devices” Inorg. Chem. 2007, 46,  8533–8547 (link)

(76). De Angelis, F.; Fantacci, S.; Selloni, A.; Graetzel, M.; Nazeeruddin, M. K. "Influence of the Sensitizer Adsorption Mode on the Open-Circuit Potential of Dye-Sensitized Solar Cells" Nano Lett. 2007, 7, 3189–3195 (link)

(75). De Angelis, F.; Sgamellotti, A.; Re, N. "Full Quantum Mechanical Investigation of the Unimolecular versus Bimolecular Acetylene to Vinylidene Rearrangement in the Prototype trans-Cl-Rh(Pi-Pr3)2 Complex" Organometallics 2007, 26, 5285–5288 (link)

(74). De Angelis, F.; Fantacci, S.; Sgamellotti, A.; Pizzotti, M.; Tessore, F.; Orbelli Biroli, A. "Time-dependent and coupled-perturbed DFT and HF investigations on the absorption spectrum and non-linear optical properties of push–pull M(II)–porphyrin complexes (M = Zn, Cu, Ni)"  Chem. Phys. Lett. 2007, 447, 10–15 (link)

(73). Yum, J. H.; Walter, P.; Huber, S.; Rentsch, D.; Geiger, T.; Nueesch, F.; De Angelis, F.; Graetzel, M.; Nazeeruddin, M. K. "Efficient Far Red Sensitization of Nanocrystalline TiO2 Films by an Unsymmetrical Squaraine Dye"  J. Am. Chem. Soc. 2007, 129, 10320-10321 (link)

(72). De Angelis, F.; Fantacci, S.; Evans, N.; Klein, C.; Zakeeruddin, S. M.; Moser, J.-E.; Kalyanasundaram, K.; Bolink, H. J.; Graetzel, M.; Nazeeruddin, M. K.  "Controlling Phosphorescence Color and Quantum Yields in Cationic Iridium Complexes:A Combined Experimental and Theoretical Study" Inorg. Chem. 2007, 46, 5989–6001 (link)

(71). Dragonetti, C.; Righetto, S.; Roberto, D.; Ugo, R.; Valore, A.; Fantacci, S.; Sgamellotti, A.; De Angelis, F. “Cyclometallated iridium(III) complexes with susbtituted 1,10-phenanthrolines: a new class highly active organometallic second order NLO-phores with excellent transparency with respect to second harmonic emission”   Chem. Comm. 2007, 4116–4118 (link)

(70). De Angelis, F.; Fantacci, S.; Sgamellotti, A. "An integrated computational tool for the study of the optical properties of nanoscale devices: application to solar cells and molecular wires"  Theor. Chem. Acc. 2007, 117, 1093–1104 (link)

(69). Nazeeruddin, M. K.; Bessho, T.; Cevey, L.; Ito, S.; Klein, C.; De Angelis, F.; Fantacci, S.; Comte, P.; Liska, P.; Imai, H.; Graetzel, M. “A high molar extinction coefficient charge transfer sensitizer and its application in dye-sensitized solar cell”  J. Photoch. Photobio. A. 2007, 185, 331–337 (link)

2006


(68). De Angelis, F.; Fantacci, S.; Sgamellotti, A.; Cariati, E.; Ugo, R.; Ford, P. C.Electronic Transitions Involved in the Absorption and Dual Luminescence of Tetranuclear Cubane [Cu4I4(pyridine)4] Cluster: a Density Functional Theory/Time-Dependent Density Functional Theory Investigation” Inorg. Chem. 2006, 45, 10576–10584 (link)

(67). Kim, S.; Lee, J. K.; Kang, S.O.; Ko, J.; Yum, J. H.; Fantacci, S.; De Angelis, F.; Di Censo, D.; Nazeeruddin, M. K.;  Graetzel, M.Molecular Engineering of Organic Sensitizers for Solar Cell Applications” J. Am. Chem. Soc. 2006, 128, 16701–16707 (link)

(66). Nazeeruddin, M. K.; Wegh, R. T.; Zhou, Z.; Klein, C.; Wang, Q.; De Angelis, F.; Fantacci, S.; Graetzel, M. “Efficient Green-Blue Light-Emitting Cationic Iridium Complex for Light-Emitting Electrochemical Cells”  Inorg. Chem. 2006, 45, 9245–9250 (link)

(65). Berner, D.; Klein, C.; Nazeeruddin, M. K.; De Angelis, F.; Castellani, M.; Bugnon, P.; Scopelliti, R.; Zuppiroli, L.; Graetzel, M. “Efficient blue light-emitting diodes based on a classical “push-pull” architecture molecule 4,4’-di-(2-(2,5-dimethoxyphenyl)ethenyl)-2,2’-bipyridine”  J. Mater. Chem. 2006, 16, 4468–4474 (link)

(64). De Angelis, F.; Tarantelli, F.; Alunni, S. "Ab Initio Molecular Dynamics Simulations of Elimination Reactions in Water Solution: Exploring the Borderline Region between the E1cb and E2 Reaction Mechanisms"  J. Phys. Chem. B 2006, 110, 11014–11019 (link)

(63). Barolo, C.; Nazeeruddin,  M. K.; Fantacci, S.; Di Censo, D.; Comte, P.; Liska, P.; Viscardi, G.; Quagliotto, P.; De Angelis, F.; Ito, S.; Graetzel, M. “Synthesis, Characterization, and TD-DFT Computational Study of a Ruthenium Complex Containing a Functionalized Tetradentate Ligand”  Inorg. Chem. 2006, 45, 4642–4653 (link)

(62). De Angelis, F.; Fantacci, S.; Sgamellotti, A. “Ab initio molecular dynamics simulations of organometallic reactivity”  Coord. Chem. Rev. 2006, 250, 1497–1513 (link)

(61). Pavone, M.; Cimino, P.; De Angelis, F.; Barone, V. “Interplay of Stereoelectronic and Environmental Effects in Tuning the Structural and Magnetic Properties of a prototypical Spin Probe: Further insight from a First principle Dynamical Approach” J. Am. Chem. Soc. 2006, 128, 4338–4347 (link)

(60). De Angelis, F.; Fantacci, S.; Sgamelotti, A.; Cariati, F.; Roberto, D.; Tessore, F.; Ugo, R.  "A time-dependent density functional theory investigation on the nature of the electronic transitions involved in the nonlinear optical response of [Ru(CF3CO2)3T] (T = 4'-(C6H4-p-NBu2)-2,2':6',2"- terpyridine)"  Dalt. Trans. 2006, 852–859 (link)

(59). Wu, J. Z.; De Angelis, F.; Carrell, T. G.; Yap, G. P. A. ; Sheats, J.; Car, R.; Dismukes, G. C. "Tuning the Photoinduced O2-Evolving Reactivity of Mn4O7+, Mn4O6+, and Mn4O3(OH) 6+ Manganese-Oxo Cubane Complexes" Inorg. Chem. 2006, 45, 189–195 (link)

(58). De Angelis, F.; Jin, N.; Car, R.; Groves, J.T. “Electronic Structure and Reactivity of Isomeric Oxo-Mn(V) Porphyrins: Effect of Spin-State Crossing and pKa Modulation”, Inorg. Chem. 2006, 45, 4268–4276 (link)

(57). Hetényi, B.; De Angelis, F.; Giannozzi, P.; Car, R. “Calculation of near-edge x-ray absorption fine structure at finite temperatures: Spectral signatures of hydrogen bond breaking in liquid water” J. ChemPhys. 2006, 124, 099901.  Addition and Correction (link)

2005


(56). Nazeeruddin, M. K.; De Angelis, F.; Fantacci, S.; Selloni, A.; Viscardi, G.; Liska, P.; Ito, S.; Bessho, T.; Graetzel, M. "Combined Experimental and DFT-TDDFT Computational Study of Photoelectrochemical Cell Ruthenium Sensitizers" J. Am. Chem. Soc. 2005, 127, 16835–16847 (link)

(55). Alunni, S.; De Angelis, F.; Ottavi, L.; Papavasileiou, M.; Tarantelli, F. “Evidence of a Borderline Region between E1cb and E2 Elimination Reaction Mechanisms: A Combined Experimental and Theoretical Study of Systems Activated by the Pyridine Ring” J. Am. Chem. Soc. 2005, 127, 15151–15160 (link)

(54). Tessore, F.; Roberto, D.; Ugo, R.; Pizzotti, M.; Quici, S.; Cavazzini, M.; Bruni, S.; De Angelis, F. “Terpyridine Zn(II), Ru(III), and Ir(III) Complexes: The relevant Role of the Nature of the Metal ion and of the Ancillary Ligands on the Second-Order Nonlinear Response of Terpyridines Carrying Electron Donor or Electron Acceptor Groups” Inorg. Chem. 2005, 44, 8967–8978 (link)

(53). Fantacci, S.; De Angelis, F.; Sgamellotti, A.; Marrone, A.; Re, N. "Photophysical Properties of [Ru(phen)2(dppz)]2+ Intercalated into DNA: An Integrated Car-Parrinello and TDDFT Study"  J. Am. Chem. Soc. 2005, 127, 14144–14145 (link)

(52). De Angelis, F.; Fantacci, S.; Selloni, A.; Nazeeruddin,   M. K.;  "Time dependent density functional theory study of the absorption spectrum of the [Ru(4,4'-COO--2,2'-bpy)2(X)2]4- (X = NCS, Cl) dyes in water solution"   Chem. Phys. Lett. 2005, 415, 115–120 (link)

(51). Andruniow, T.; Fantacci, S.; De Angelis, F.; Ferre, N.; Olivucci, M. “Mechanism of the Initial Conformational Transition of a Photomodulable Peptide” Angew. Chem. Int. Ed. 2005, 44, 6077–6081 (link)

(50). Locatelli, D.; Quici, S.; Roberto, D.; De Angelis, F. "The unexpected similar second-order NLO response for nearly planar and largely twisted push–pull stilbazole chromophores: EFISH and theoretical TD-DFT evidence" Chem. Comm. 2005, 5405–5407 (link)

(49). De Angelis, F.; Sgamellotti, A.; Re, N.; Fantacci, S. "Intramolecular Coupling of η2-Iminoacyls on Zirconium Bis(aryloxides) and Calix[4]arenes: Revised Mechanism by DFT Calculations and Car-Parrinello Molecular Dynamics Simulations" Organometallics 2005, 24, 1867–1875 (link)

(48). Biondini, F.; Brunetti, B.; Candori, P.; De Angelis, F.; Falcinelli, S.; Tarantelli, F.;  Pirani, F.; Vecchiocattivi, F. “Penning ionization of N2O molecules by He*(23,1S) and Ne*(23,1S) metastable atoms: Theoretical considerations about the intermolecular interactions”  J. Chem. Phys. 2005, 122, 164308–164318 (link)

(47). Biondini, F.; Brunetti, B.; Candori, P.; De Angelis, F.; Falcinelli, S.; Tarantelli, F.;Teixidor, M.; Pirani, F.; Vecchiocattivi, F. “Penning ionization of N2O molecules by He*(23,1S) and Ne*(23,1S) metastable atoms: A crossed beam study”  J. Chem. Phys. 2005, 122, 163307 (link)

(46). Crescenzi, O.; Pavone, M.; De Angelis, F.; Barone, V. "Solvent Effects on the UV (n → π*) and NMR (13C and 17O) Spectra of Acetone in Aqueous Solution. An Integrated Car-Parrinello and DFT/PCM Approach"  J. Phys. Chem. B 2005, 109, 445–453 (link)

(45). Giannozzi, P.; De Angelis, F.;  Marzari, N.; Car, R. “First Principle Molecular Dynamics” in  Handbook of Materials Modeling, p. 59, Yip S, Ed. Springer (2005).

(44). De Angelis, F.; Jarzecki, A. A.; Car, R.;  Spiro,T.G. “Quantum Chemical Evaluation of Protein Control over Heme Ligation: CO/O2 Discrimination in Myoglobin” J. Phys. Chem. B 2005, 109, 3965-3070 (link)

 

2004


(43). De Angelis, F.; Tilocca, A.; Selloni, A. “Time-dependent DFT study of [Fe(CN)6]4- sensitization of TiO2 nanoparticles” J. Am. Chem. Soc. 2004, 126, 15024–15025 (link)

(42). Pavone, M.; Benzi, C.; De Angelis, F.; Barone, V. “Hyperfine coupling constants of dimethyl nitroxide in aqueous solution: Car-Parrinello molecular dynamics and discrete-continuum approaches”  Chem. Phys. Lett. 2004, 395, 120–126 (link)

(41). Fantacci, S.; De Angelis, F.; Sgamellotti, A.; Re, N. “A TDDFT study of the ruthenium(II) polyazaaromatic complex [Ru(phen)2]2+ in solution”  Chem. Phys. Lett. 2004, 396, 43–48 (link)

(40). Fantacci, S.; De Angelis, F.; Wang, J.; Bernhard, S.; Selloni, A. A Combined Computational and Experimental Study of Polynuclear Ru-TPPZ Complexes: Insight into the Electronic and Optical Properties of Coordination Polymers” J . Am. Chem. Soc. 2004, 126, 9715–9723 (link)

(39). De Angelis, F.; Sgamellotti, A.; Re, N. “Acetylene to vinylidene rearrangements on electron rich d6 metal centers: a density functional study” Dalton Trans. 2004, 3225–3230 (link)

(38). Giorgi, G.; De Angelis, F.; Re, N.; Sgamellotti, A. A theoretical investigation of the Chalk–Harrod and modified Chalk–Harrod mechanisms involved in hybrid integrated circuit buildingFuture Gener. Comp. Sy. 2004, 20, 781–791 (link)

(37). De Angelis, F.; Fantacci, S.; Selloni, A. “Time dependent density functional theory study of the absorption spectrum of [Ru(4,4’-COOH-2,2’bpy)2(NCS)2] in water solution: influence of the pH”  Chem. Phys. Lett. 2004, 389, 204–208 (link)

(36). Giannozzi, P.; De Angelis, F.; Car, R. “First-principle molecular dynamics with ultrasoft pseudopotentials: Parallel implementation and application to extended bio-inorganic systems”   J. Chem. Phys. 2004, 120, 5903–5915 (link)

(35). Nunzi, F.; Mercuri, F.; De Angelis, F.; Sgamellotti, A.; Re, N.; Giannozzi, P. "Coordination and Haptotropic Rearrangement of Cr(CO)3 on (n,0) Nanotube Sidewalls: A Dynamical Density Functional Study " J. Phys. Chem. B 2004, 108, 5243–5249 (link)

(34). Fantacci, S.; Migani, A.;  Olivucci, M." CASPT2//CASSCF and TDDFT//CASSCF Mapping of the Excited State Isomerization Path of a Minimal Model of the Retinal Chromophore" J. Phys. Chem. A 2004, 108, 1208-1213 (link)

(33). Hetényi, B. ;  De Angelis, F.; Giannozzi, P. ; Car, R.  “Calculation of near-edge x-ray absorption fine structure at finite temperatures: Spectral signatures of hydrogen bond breaking in liquid water” J. Chem. Phys. 2004, 120, 8632–8637 (link)

(32). Clémancey, M.; Mayaffre, H.; Julien,  M. H.; Berthier, C.; Ségransan, P.; Hassan, A.; Jansen, A.G.M.; Sheikin, I.; Chiari, B.; Cinti, A.; Piovesana, O. "Structural and magnetic properties of methylated CuHpCl" J. Magn. Magn. Mater. 2004, 272, 962-963 (link)

2003


(31). Belanzoni, P.; Fantacci, S.; Rosi, M.; Sgamellotti, A. "A theoretical approach to a chemical system convertible into a storage cell: carbon–carbon bonds functioning as electron donor and electron acceptor units"  J. Mol. Catal. A: Chem. 2003, 204–205, 787–792 (link)

(30). De Angelis, F.; Car, R.; Spiro, T. "Role of Ligand Bending in the Photodissociation of O2 vs CO-heme:  A Time-Dependent Density Functional Study" J. Am. Chem. Soc. 2003, 125, 15710–15711 (link)

(29). De Angelis, F.; Fantacci, S.; Sgamellotti, A.; Re, N. “The migratory insertion of carbon monoxide and methyl isocyanide into zirconium-carbon and titanium-carbon bonds anchored to a calix[4]arene moiety: a dynamical density functional study” Theor. Chem. Acc. 2003, 110, 196–204 (link)

(28). Giorgi, G.; De Angelis, F.; Re, N.; Sgamellotti, A. "A density functional study on the Pt(0)-catalysed hydrosilylation of ethylene"  J. Mol. Struc-Theochem 2003, 623, 277–288 (link)

(27). Fantacci, S.; De Angelis, F.; Selloni, A. "Absorption Spectrum and Solvatochromism of the [Ru(4,4'-COOH-2,2'-bpy)2(NCS)2] Molecular Dye by Time Dependent Density Functional Theory"  J. Am. Chem. Soc. 2003, 125, 4381–4387 (link)

(26). Giorgi, G.; De Angelis, F.; Re, N.; Sgamellotti, A. “Theoretical Analysis on Mechanisms Implied in Hybrid Integrated Circuit Building”, P.M.A. Sloot et al. (Eds.): ICCS 2003, Lecture Notes in Computer Science 2003, 2658, 331.

 

2002


(25). De Angelis, F.; Sgamellotti, A.; Re, N. "Density Functional Study of Alkyne to Vinylidene Rearrangements in [(Cp)(PMe3)2Ru(HC≡CR)]+ (R = H, Me)" Organometallics 2002, 21, 5944–5950 (link)

(24). Fantacci, S.; De Angelis, F.; Sgamellotti, A.; Re, N. "A Dynamic Density Functional Study of the Stepwise Migratory Insertion of Isocyanides into Zirconium−Carbon Bonds Anchored to a Calix[4]arene Moiety" Organometallics 2002, 21, 4090–4098 (link)

(23). Giorgi, G.; De Angelis, F.; Re, N.; Sgamellotti, A.  “Oxidative addition of SiH4 to Pt(PH3)2: a dynamical density functional study” Chem. Phys. Lett. 2002, 364, 87–92 (link)

(22). De Angelis, F.; Sgamellotti, A.; Re, N. Dynamical Density Functional Study of Acetylene to Vinylidene Isomerization in (Cp)(CO)2Mn(HC≡CH)” Organometallics 2002, 21, 2715–2723 (link)

(21). De Angelis, F.; Sgamellotti, A.; Re, N. “Four- and Five-Coordinate CO Insertion in the Copolymerization of Carbon Monoxide and Olefins Catalyzed by Diphosphine Nickel(II) Complexes: A Dynamical Density Functional Study” Organometallics 2002, 21, 2036–2040 (link)

(20). Chiari, B.; Cinti, A.; Crispu, O.; Demartin, F.; Pasini, A; Piovesana, O. "New pentanuclear mixed valence Co(II)–Co(III) complexes of “short” salen homologues" J. Chem. Soc., Dalton Trans. 2002, 46724677 (link)

2001


(19). Fantacci, S.; Sgamellotti, A.; Re, N.; Floriani, C. "Density Functional Study of Tetraphenolate and Calix[4]arene Complexes of Early Transition Metals" Inorg. Chem. 2001, 40, 1544-1549 (link)

(18). Fantacci, S.; Sgamellotti, A.; Re, N.; Floriani, C. "A density functional study of ethylene rearrangements assisted by tungsten calix[4]arenes" J. Chem. Soc., Dalton Trans2001, 1718–1725 (link)

(17). Fantacci, S.; De Angelis, F.; Sgamellotti, A.; Re, N. " Dynamical Density Functional Study of the Multistep CO Insertion into Zirconium-Carbon Bonds Anchored to a Calix[4]arene Moiety" Organometallics 2001, 20, 4031–4039 (link)

(16). De Angelis, F.; Sgamellotti, A.; Re, N. “A dynamical density functional study of CO insertion into the metal-alkyl bond in Ti(Cp)2 (CH3)2”  J. Chem. Soc., Dalt. Trans. 2001, 1023–1028 (link)

(15). Hetenyi, B.; De Angelis, F.; Giannozzi, P.; Car, R. “Reconstruction of frozen-core all-electron orbitals from pseudo-orbitals”  J. Chem. Phys. 2001, 115, 5791–5795 (link)

(14). De Angelis, F.; Re, N.; Sgamellotti, A. “Density functional study of CO insertion into the Metal-Alkyl Bond in Bis(cyclopentadienyl)-Zr-(CH3)2” Organometallics 2001, 20, 1486. Addition and Correction (link)

(13). Chiari, B.; Cinti, A.; Crispu, O.; Demartin, F.; Pasini, A; Piovesana, O. "Binuclear Co(II)Co(II), Co(II)Co(III) and Co(III)Co(III) complexes of “short” salen homologues derived from the condensation of salicylaldehyde and methanediamine or phenylmethanediamines. Synthesis, structures and magnetism" J. Chem. Soc., Dalton Trans. 2001, 3611-3616 (link)

1997-2000


(12). Pasini, A.; Demartin, F.; Piovesana, O.; Chiari, B.; Cinti, A.; Crispu, O. "Novel copper(II) complexes of “short” salen homologues. Structure and magnetic properties of the tetranuclear complex [Cu2(L2)2]2 [H2L2 = phenyl-N,N′-bis(salicylidene)methanediamine]" J. Chem. Soc., Dalton Trans. 2000, 34673472 (link)

(11). Rignanese, G.; De Angelis, F.; Melchionna, S.; De Vita, A.  “Glutathione S-Transferase: First-Principles Study of the Role of the Active Site”   J. Am. Chem. Soc. 2000, 122, 11963–11970 (link)

(10). De Angelis, F.; Sgamellotti, A.; Re, N. “Density functional study of CO insertion into the Metal-Alkyl Bond in Bis (cyclopentadienyl)-Zr-(CH3)2”  Organometallics 2000, 19, 4904–4911 (link)

(9). De Angelis, F.; Sgamellotti, A.; Re, N.Density functional study of the Reppe carbonylation of acetyleneOrganometallics 2000, 19, 4104– 4116 (link)

(8). De Angelis, F.; Sgamellotti, A.; Cossi, M.; Rega, N.; Barone,V. “A plane wave implementation of the polarizable continuum model”  Chem. Phys. Lett. 2000, 328, 302–309 (link)

(7). Fantacci, S.; Maseras, F,; Lledos, A. "Why does {p-But-calix[4]-(OMe)2(O)2ZrCl2} distort away from C2v symmetry?" Chem. Phys. Lett. 1999, 315,  145–149 (link)

(6). De Angelis, F.; Re, N.; Sgamellotti, A.; Selloni, A.; Weber, J.; Floriani, C. "A dynamical density functional study of CO migration in the Reppe carbonylation" Chem. Phys. Lett. 1998, 291, 57–63 (link)

(5). Bosque, R.; Clot, E.; Fantacci, S.; Maseras, F.; Eisenstein, O.; Perutz, R. N.; Renkema, K. B.; Caulton, K. G."Inertness of the Aryl-F Bond toward Oxidative Addition to Osmium and Rhodium Complexes: Thermodynamic or Kinetic Origin?"  J. Am. Chem. Soc. 1998, 120, 1263412640 (link)

(4). Belanzoni, P.; Fantacci, S.; Re, N.; Rosi, M.; Sgamellotti, A.; Floriani, C. "Oligomerization of the PH3CuC≡CCuPH3 Acetylide toward the Formation of (PH3CuC)n (n = 4, 6, 8) Metal Carbides: A Theoretical Study Based on Density Functional Theory" Inorg. Chem. 1997, 36, 20182022 (link)

(3). Belanzoni, P.; De Angelis, F.; Fantacci, S.; Re, N.; Rosi, M.; Sgamellotti, A .;Tarantelli, F. “Theoretical Investigations on the electronic structure and Spectroscopic Properties of Complex Inorganic Systems” In "Science and Supercomputing at CINECA", edited by M.Voli (1997)

(2). Fantacci, S; Re, N.; Rosi, M.; Sgamellotti, A.; Guest, M. F.; Sherwood, P.; Floriani, C. "Theoretical study of the metathesis-like reaction between ditungsten hexaalkoxides and alkynes"  J. Chem. Soc., Dalton Trans1997, 3845–3852 (link)

(1). De Angelis, F.; Re, N.; Rosi, M.; Sgamellotti, A.; Floriani, C. “Theoretical study of acetylide complexes of early transition metals” J. Chem. Soc., Dalton Trans. 1997, 3841–3844 (link)