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Curriculum Vitae Filippo De Angelis
© European Union, 2002-2013 | http://europass.cedefop.europa.eu Page 1 / 24
PERSONAL INFORMATION Filippo De Angelis
CNR-ISTM, Via Elce di Sotto, 8, 06123, Perugia, Italy.
+390755855523 +393471162187
www.clhyo.org
Sex Male | Date of birth 09/09/1971
WORK EXPERIENCE He is the founder and leader of the Computational Laboratory for Hybrid/Organic Photovoltaics, www.clhyo.org. Deputy Director of CNR-ISTM. Main tasks: research, project management and
administration.
Current position
2018 – present
Research Director, Professor of Inorganic Chemistry
CNR-ISTM and University of Perugia, Italy.
2016 – present ACS Energy Letters Senior Editor
2015 - 2018 Member of the CECAM Council (CNR delegate)
2015 - 2017 Editorial Advisory Board of the Journal of Physical Chemistry
2013 - present Full Professor of Inorganic Chemistry (Habilitation)
2013 - present Full Professor of Physical Chemistry (Habilitation)
2009 - present
2012-present
2011 – 2012
Board of Directors of CNR-ISTM.
CNR Delegate for Computational Chemistry and Materials Science
Contract Professor, International School for Advanced Studies (SISSA), Trieste, Italy.
2007-2018 Senior Researcher, CNR-ISTM, Perugia.
2001 - 2006 Research scientist, CNR-ISTM, Perugia.
2002 - 2003 Visiting scientist. Department of Chemistry, Princeton University, USA.
EDUCATION AND TRAINING
2000 - 2001 Post-doctoral researcher
Department of Chemistry, Princeton University, USA, supervisor Prof. Roberto Car.
December 1999 PhD, Theoretical Inorganic Chemistry.
University of Perugia, Italy, supervisor Prof. A. Sgamellotti.
May 1996 Degree of Chemistry cum laude
University of Perugia, Italy, supervisor Prof. A. Sgamellotti.
RESEARCH ACTIVITY He is an expert in the development and application of first principles computational methods to the
simulation of the structural, electronic and optical properties of inorganic and hybrid materials and molecules and of the functional interfaces related to optoelectronic devices.
His research interests are quite broad, spanning from the simulation of chemical reactivity in catalysis and biological systems, to the study of excited states in semiconductor nanostructures and optoelectronic devices.
Most recent research is in the field of solar energy materials, with emphasis on water splitting, dye- sensitized and perovskite solar cells. He has a strong expertise in the coordination and management of research projects, both at the National
and European level, from which he received >2 million euro funding in the last 10 years.
Number of Publications 302 papers (ISI) - 8 book chapters – editor of 1 book
h-index (Google scholar) 80
i10-index (Google scholar) 250
Citations (Google scholar) 24874
Most cited article (Google scholar) 2865 citations - 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.
Top 3 most cited papers from 2005 after ten tears. http://2015.cenmag.org/high-impact-chemistry- 2005/#.VqCQfPnhDIV
Curriculum Vitae Filippo De Angelis
© European Union, 2002-2013 | http://europass.cedefop.europa.eu Page 2 / 24
Honours and awards 2018 - Highly Cited Researcher (Clarivate Analystics)
2017 - Top Italian Scientist (ranked top 20 in the Chemistry area)
2017 - Fellow of the European Academy of Sciences
2011- StartCup Award Regione Umbria, for the best business enterprise with the proposal “TECHNOSOLART”.
2009 - Recipient of the CNR Award for Strategic Research.
2007- Recipient of the Raffaello Nasini Gold Medal of the Italian Chemical Society, Division of Inorganic Chemistry.
Memberships Member of the Italian Chemical Society, of the Royal Society of Chemistry and of the American Chemical Society.
Research Projects European Projects
H2020-LCE07-2017 - project 764047-2 ESPRESSO: Efficient Structures and Processes for Reliable Perovskite
Solar Modules H2020-LCE07-2017 - project 763977-2 PERTPV: Perovskite Thin-film Photovoltaics FP7 - ENERGY - 2010 project 261920 - ESCORT: Efficient Solar Cells based on Organic and hybrid Technology
(Coordinator) FP7-ICT-2010- SUNFLOWER: “Sustainable novel flexible organic watts efficiently reliable” FP7 - NMP - 2009 project 246124 SANS: Sensitizer Activated Nanostructured Solar Cells
FP7 - NMP - 2013 project 604032 MESO “Meso-superstructures Hybrid Solar Cells”.
National Projects
MIUR - PRIN 2015: PERSEO CNR - EFOR: Energia da Fonti Rinnovabili (Coordinator). 2011-2015
IIT− SEED 2009 - HELYOS: High performance modeling of hybrid/organic solar cells understanding the mechanism, improving the efficiency (Coordinator)
CNR – Dipartimento Scienze Chimiche e Tecnologie dei Materiali – Progetto PM.07 “Modelling predittivo delle funzionalità in sistemi nanostrutturati di interesse biologico e tecnologico” (Coordinator)
MIUR - PRIN 2008: Progettazione e sviluppo di nuovi componenti per celle solari a semiconduttori sensibilizzati ad alta efficienza
PROGETTO PREMIALE "Produzione di Energia da Fonti Rinnovabili" (RADIUS)
CNR-INSTM PROMO 2006 “PROgettazione MOlecolare” MIUR PRIN 2005 “Studio e caratterizzazione teorica di specie chimiche di interesse nei processi atmosferici” MIUR FIRB 2003 “Composti molecolari e materiali ibridi nanostrutturati con proprietà ottiche risonanti e non risonanti
per dispositivi fotonici”.
MIUR FISR 2003 “Modellistica molecolare di sistemi di complessità crescente - Studio ab initio di specie cariche di interesse nei processi atmosferici”.
INSTM Prisma 2003 “Funzionalizzazione di Nanotubi di Carbonio, Processing e Caratterizzazione di Nanocompositi a Matrice Polimerica Rinforzata con Nanotubi”.
ENACTS Project 2002 (2000-2004) “HPC Technology Roadmap Study”. MIUR FIRB 2001 (2002-2005) “Piattaforme abilitanti per griglie computazionali a elevate prestazioni orientate a
organizzazioni virtuali scalabili”. MIUR PRIN 2001 (2002-2003) “Chimica in fase gassosa di specie reattive neutre e cariche”.
CNR Progetto Finalizzato Materiali Speciali per Tecnologie Avanzate I, (2000-2003) “Indagini teoriche e computazionali sulla struttura elettronica e sulla dinamica: Dalle molecole ai materiali”.
CNR Agenzia 2000, Progetti giovani ricercatori (2001) “Sistemi molecolari complessi in soluzione”. CNR Progetti Strategici (1999-2000-2002) “Materiali molecolari: strati sottili nanostrutturati di ossidi e calcogeni per
l’ottica, il magnetismo e la sensoristica”.
Patents Nazeeruddin MK, Graetzel M, Abbotto A, Marinzi C, Manfredi N, De Angelis F (2012). “Novel ligands for sensitizing dyes of dye-sensitized solar cells”. US Patent 20,120,253,043, EP Patent 2,301,932, WO Patent 2,011,039,715.
Maiorana S, Licandro E, Longhi E, Cauteruccio S, Abbotto A, Baldoli C, De Angelis F (2012).“Metal-Free Photosensitizers”. WO Patent 2,012,107,488
Pizzotti M, Ugo R, Tessore F, Maiorana S, Licandro E, Longhi E, Baldoli C, Orbelli Biroli A, De Angelis F (2011). Fotosensibilizzatori porfirinici push-pull per celle solari DSSC. MI2011A000181.
TEACHING ACTIVITY
2003 - 2010 Professor of “Theoretical and computational methods for complex systems”, University of Perugia, Perugia, Italy.
2006 – 2018 Professor of the European Master TCCM “Theoretical Chemistry and Computational Modelling” University of Perugia, Perugia, Italy.
2011-2012 Contract Professor at the International School for Advanced Studies (SISSA), Trieste, Italy. 2016 Visiting Professor, Department of Mechanical Engineering, EPFL, Lausanne, Switzerland.
Curriculum Vitae Filippo De Angelis
© European Union, 2002-2013 | http://europass.cedefop.europa.eu Page 3 / 24
List of ISI Publications and Book Chapters
Edited books (1)
Unconventional Thin Film Photovoltaics. RSC Energy and Environment series. 2016.
Book chapters (8)
1. 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.
2. 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.
3. Fantacci, S.; De Angelis, F. “Theoretical and model system calculations” in Dye-sensitized solar cells, Kalyanasundaram, K. Ed.
EPFL press, 2010.
4. Pastore, M.; Selloni, A.; Fantacci, S.; De Angelis, F. "Electronic and Optical Properties of Dye-Sensitized TiO2
Interfaces" Top. Curr. Chem. 2014, 347, 1–45.
5. 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.
6. 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).
7. 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).
8. 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)
ISI Publications (302)
1. Marronnier A.; Roma G.; Carignano M. A.; Bonnassieux Y.; Katan C.; Even J.; Mosconi E.; De Angelis F. "Influence of
Disorder and Anharmonic Fluctuations on the Dynamical Rashba Effect in Purely Inorganic Lead-Halide Perovskites" J.
Phys. Chem. C, 2018, DOI: 10.1021/acs.jpcc.8b11288.
2. 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. "We Editors
Are Authors, Too" ACS Energy Lett., 2018, DOI: 10.1021/acsenergylett.8b02322.
3. 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. "Ionotronic Halide Perovskite Drift-Diffusive
Synapses for Low-Power Neuromorphic Computation" Adv. Mater., 2018, DOI: 10.1002/adma.201805454.
4. 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. “Large electrostrictive response in lead halide perovskites” Nat. Mater. 2018, 17, 2018, 17, 1020-1026.
5. Meggiolaro, D.; De Angelis, F. "First-Principles Modeling of Defects in Lead Halide Perovskites: Best Practices and Open
Issues" ACS Energy Lett.,2018, 3, 2206–2222.
6. 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. "Light-Induced Formation of Pb3+ Paramagnetic Species in Lead
Halide Perovskites" ACS Energy Lett., 2018, 3, 1840–1847.
Curriculum Vitae Filippo De Angelis
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7. Pisanu, A.; Mahata, A.; Mosconi, E.; Patrini, M.; Quadrelli, P.; Milanese, C.; De Angelis, F.; Malavasi, L. "Exploring the
Limits of Three-Dimensional Perovskites: The Case of FAPb1–xSnxBr3" ACS Energy Lett., 2018, 3, 1353–1359.
8. De Angelis, F., Petrozza, A. "Clues from defect photochemistry" Nat. Mater. 2018, 17, 377–384.
9. Zhong, X.; Lee, K.; Choi, B.; Meggiolaro, D.; Liu, F.; Nuckolls, C.; L.; Pasupathy, A.; De Angelis, F.; Batail, P.; Roy; X.;
Zhu, X. "Superatomic Two-Dimensional Semiconductor" Nano Lett. 2018, 18, 1483–1488.
10. De Angelis, F. "Perovskite Solar Cells in the Public Domain as the Community Gears Up for Technical Advances" ACS
Energy Lett., 2018, 3, 890–891.
11. Mosconi, E.; Merabet, B.; Meggiolaro, D.; Zaoui, A.; De Angelis, F. "First-Principles Modeling of Bismuth Doping in the
MAPbI3 Perovskite" J. Phys. Chem. C, 2018, 122, 14107–14112.
12. Meggiolaro, D.; Motti, S.; Mosconi, E.; Barker, A.; Ball, J.; Perini, C.A.R.; Deschler, F.; Petrozza, A.; De Angelis F. "Iodine
chemistry determines the defect tolerance of lead-halide perovskites" Energy Environ. Sci., 2018, 11, 702 - 713.
13. Meggiolaro, D.; Mosconi. E.; De Angelis, F. "Modeling the Interaction of Molecular Iodine with MAPbI3: A Probe of Lead-
Halide Perovskites Defect Chemistry" ACS Energy Lett., 2018, 3, 447–451.
14. Umari, P.; Edoardo Mosconi, E.; De Angelis F. "Infrared Dielectric Screening Determines the Low Exciton Binding Energy
of Metal-Halide Perovskites " J. Phys. Chem. Lett., 2018, 9, 620–627.
15. Chen, L.; De Angelis, F.; Jin, S.; Sun, Y-K.; Kamat, P.V. "Energy Research Outlook. What to Look for in 2018" ACS
Energy Lett., 2018, 3, 261–26.
16. Ambrosio, F.; Wiktor, J.; De Angelis, F.; Pasquarello A. "Origin of Low Electron-Hole Recombination Rate in Metal Halide
Perovskites" Energy Environ. Sci., 2018, 11, 101-105.
17. Etienne, T.; Mosconi, E.; De Angelis, F.; "Dynamical Rashba Band Splitting in Hybrid Perovskites Modeled by Local
Electric Fields" J. Phys. Chem. C, 2018, 122, 124–132.
18. Manfredi, N.; Monai, M.; Montini, T., Peri, F.; De Angelis, F.; Fornasiero, P.; Abbotto, A. "Dye-Sensitized Photocatalytic
Hydrogen Generation: Efficiency Enhancement by Organic Photosensitizer−Coadsorbent Intermolecular Interaction" ACS
Energy Lett., 2018, 3, 85-91.
19. Meggiolaro, D.; Mosconi, E.; De Angelis F. "Mechanism of Reversible Trap Passivation by Molecular Oxygen in Lead-
Halide Perovskites" ACS Energy Lett., 2017, 2, 2794–2798.
20. Tortorella, S.; De Angelis, F.; Cruciani, G. "Quantitative structure-property relationship modeling of small organic
molecules for solar cells applications" Journal of Chemometrics, 2017, 32, 02957.
21. De Angelis, F. "Perovskite Solar Cells on Their Way to the Market" ACS Energy Lett., 2017, 2, 2640–2641.
22. De Angelis, F.; Kamat, P.V. "A Conversation with Henry Snaith" ACS Energy Lett., 2017, 2, 2552–2554.
23. Akkerman, Q. A.; Meggiolaro, D.; Dang, Z.; De Angelis, F.; Manna L. "Fluorescent Alloy CsPbxMn1−xI3Perovskite
Nanocrystals with High Structural and Optical Stability" ACS Energy Lett. 2017, 2, 2183-2186.
24. De Angelis, F.; amat, P. "A Conversation with Michael Gr tzel" ACS Energy Lett., 2017, 2, 1674–1676.
25. 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.
26. 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.
27. 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, 1702005.
28. 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.
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29. 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.
30. 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.
31. 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.
32. De Angelis, F.; Kamat, P. V. "Riding the New Wave of Perovskites" ACS Energy Lett. 2017, 2, 922–923.
33. 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.
34. 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-
35. 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.
36. 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, 604-613.
37. 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, 2339–2345.
38. 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. Soc.
2017, 139, 39–42.
39. 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.
40. 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.
41. 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, 2994-3004.
42. 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, 27158 – 27164.
43. De Angelis, F. "Publishing Hybrid/Organic Photovoltaics Papers in ACS Energy Letters" ACS Energy Lett. 2016, 1, 646–
647.
44. 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.
45. 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.
46. 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, 3180 – 3187.
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47. 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, 571-575.
48. 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.; Filippo De Angelis, F. "Surface Polarization Drives Photoinduced Charge
Separation at the P3HT/Water Interface" ACS Energy Lett. 2016, 1, 454–463.
49. Mosconi, E.; De Angelis, F. "Mobile Ions in Organohalide Perovskites: Interplay of Electronic Structure and Dynamics"
ACS Energy Lett. 2016, 1, 182–188.
50. 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 PbI2" Chem. Mater. 2016, 28, 3612–3615.
51. 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.
52. 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.
53. 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, 1-11.
54. 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, 252-260.
55. 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, 4346–4373.
56. 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.
57. 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. Matter 2016, 28, 074005.
58. 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.
59. 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. "Colloidal Cesium Lead Halide Perovskite
Nanoplatelets with Monolayer-Level Thickness Control by a Solution Synthesis Approach" J. Am. Chem. Soc. 2016, 138,
1010–1016.
60. 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 ecient perovskite solar cells" Nature Energy 2016, 1, 15017.
61. 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, 155-163.
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62. 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" Inorg. Chim. Acta 2016, 442, 158–166.
63. 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, 21594-21604.
64. 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.
65. Grancini, G.; D’Innocenzo, V.; Dohner, E. R.; Martino, N.; Ram Srimath andada, 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" Chem. Sci. 2015, 6, 7305-7310.
66. Bisquert, J.; De Angelis, F.; Hagfeldt, A. “Science in the Age of Digital Networking” J. Phys. Chem. Lett. 2015, 6, 2900-
2901.
67. 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 2015, 119, 16490–16499.
68. 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.
69. 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..
70. 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.
71. 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.
72. 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.
73. 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.
74. 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.
75. 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.
76. 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.
77. 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.
78. Storchi, L.; De Angelis, F.; Nunzi, F. "Modeling Mesoporous Nanoparticulated TiO2 Films through Nanopolyhedra
Random Packing" J. Phys. Chem. C 2015, 119, 10716–10726.
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79. 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.
80. 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.
81. 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.
82. 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, 9394-9409.
83. 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,
23865 - 23873.
84. Marotta, G.; Kumar, C.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, 5369-5378.
85. 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.
86. 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, 6076-
6086.
87. 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.
88. 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 2015, 113, 536–545.
89. 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)
90. 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, 9208–9215.
91. 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.
92. 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.
93. 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 Adv. 2014, 4, 57620-57628.
94. 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.
95. 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.
96. 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
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Role of the π Bridge between a Dithienylethylene Unit and the Porphyrinic Ring" J. Phys. Chem. C 2014, 118, 7307–
7320.
97. 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.
98. 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. .; Graetzel, M. “Thiocyanate-Free Ruthenium(II) Sensitizers for Dye-Sensitized Solar Cells
Based on the Cobalt Redox Couple” ChemSusChem 2014, 7, 2930–2938.
99. 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, 2662-2669.
100. 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.
101. 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
102. 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.
103. 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, 16137-16144.
104. 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.
105. 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.
106. 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.
107. 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.
108. 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.
109. Azpiroz, J. M.; De Angelis, F. "DFT/TDDFT Study of the Adsorption of N3 and N719 Dyes on ZnO(1010 ) Surfaces" J.
Phys. Chem. A 2014, 118, 5885–5893.
110. Bai, Y.; Mora-Seró, I.; De Angelis, F.; Bisquert, J.; Wang, P. "Titanium Dioxide Nanomaterials for Photovoltaic
Applications" Chem. Rev. 2014, 114, 10095–10130.
111. Umari, P.; Mosconi, E.; De Angelis, F. "Relativistic GW calculations on CH3NH3PbI3 and CH3NH3SnI3 Perovskites for
Solar Cell Applications" Sci. Rep. 2014, 4, 4467.
112. 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.
113. 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.
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114. 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, 6222-6228.
115. 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.
116. 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.
117. 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.
118. 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, 140-152.
119. Calboa, 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, 4709-4719.
120. 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.
121. 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.
122. 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.
123. 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.
124. 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.
125. 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.
126. 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 TiO2 Conduction Band Shift in Ru(II)-Dye Sensitized Solar Cells" Chem. Mater. 2013,
25, 4497–4502.
127. 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.
128. 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, 14675-14685.
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129. 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.
130. 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.
131. 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.
132. 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.
133. 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.
134. 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.
135. 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.
136. 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.
137. 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.
138. 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 with Tridentate N^C^N Binding Ligands" Chem. Eur. J.2013, 19, 9875–9883.
139. 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.
140. 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.
141. 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.
142. 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.
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143. 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 and Pigments 2013, 98, 518–529.
144. 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. Sci. 2013, 4, 2423-2433.
145. 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, 121-128.
146. Pastore, M.; De Angelis, F. "Intermolecular Interactions in Dye-Sensitized Solar Cells: A Computational Modeling Perspective" J.
Phys. Chem. Lett. 2013, 4, 956–974.
147. 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.
148. 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.
149. Nunzi, F.; Mosconi, E.; Storchi, L.; Ronca, E.; Selloni, A.; Graetzel; M.; De Angelis, F. "Inherent Electronic Trap States in
TiO2 Nanocrystals: Effect of Saturation and Sintering" Energy Environ. Sci. 2013, 6, 1221–1229.
150. 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, 117, 3874–3887.
151. 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.
152. 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, 4298-4300.
153. 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.
154. 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.
155. 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, 155-159.
156. 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.
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157. 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, 15963-15974.
158. De Angelis, F.; Vitillaro, G.; Kavan, L.; Nazeeruddin, M. K.; Graetzel, M. "Modeling Ruthenium-Dye-Sensitized TiO2Surfaces
Exposing the (001) or (101) Faces: A First-Principles Investigation" J. Phys. Chem. C 2012, 116, 18124−18131.
159. 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, 15421-15428.
160. Caddeo, C.; Malloci, G.; De Angelis, F.; Colombo, L.; Mattoni, A. "Optoelectronic properties of (ZnO)60 isomers" Phys. Chem.
Chem. Phys. 2012, 14, 14293-14298.
161. 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, 21453-21465.
162. 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.
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, 509-523.
164. Pizzoli, G.; Lobello , M. G.; Carlotti, B.; Elisei, F.; Nazeeruddin, M. .; 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.
165. 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.
166. 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, 18237-18243.
167. 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. Acc. 2012, 131, 1218 .
168. 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 Trans. 2012, 41, 6707-6714 .
169. Pastore, M.; Mosconi, E.; Fantacci, S.; De Angelis, F. "Computational Investigations on Organic Sensitizers for Dye-Sensitized
Solar Cells" Curr. Org. Synth. 2012, 9, 215-232.
170. 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.2012, 14, 10662-10668.
171. 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, 6209-6215.
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172. 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. Phys. 2012,14, 8608-8619.
173. 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, 2829-2840.
174. Pastore, M.; Mosconi, E.; De Angelis, F. "Computational Investigation of Dye−Iodine Interactions in Organic Dye-Sensitized Solar
Cells" J. Phys. Chem. C 2012, 116, 5965−5973.
175. 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.
176. 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.
177. 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.
178. 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,
920 – 928.
179. 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.
180. 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.
181. 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.
182. 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, 23170 – 23182.
183. 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.
184. 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.
185. 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.
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186. 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 and Pigments 2011, 91, 192 –198.
187. 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, 4838 - 4846.
188. 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.
189. 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.
190. 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 and Pigments 2011, 90, 304 – 310.
191. De Angelis, F.; Armelao, L. "Optical properties of ZnO nanostructures: a hybrid DFT/TDDFT investigation" Phys. Chem. Chem.
Phys. 2011, 13, 467 – 475.
192. 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.
193. Pastore, M.; De Angelis, F. "Computational Modeling of Stark Effects in Organic Dye-Sensitized TiO2 Heterointerfaces" J. Phys.
Chem. Lett. 2011, 2, 1261 – 1267.
194. 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.
195. 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.
196. 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.
197. 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.
198. 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.
199. 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.
200. 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.
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201. 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.
202. 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.
203. 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.
Commun. 2010, 46, 2414 – 2416.
204. 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.
205. 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.
206. 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.
207. 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" Dalton Trans. 2010, 39, 8914 – 8918.
208. 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. Commun. 2010, 46, 8374 – 8376.
209. 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.
210. 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.
211. 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.
212. 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.
213. 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.
214. 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.
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215. 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.
216. De Angelis, F.; Belpassi, L.; Fantacci, S. "Spectroscopic properties of cyclometallated iridium complexes by TDDFT" J. Mol. Struc-
Theochem 2009, 914, 74 – 86.
217. 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.
218. 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.
219. 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. Commun. 2009,
4672 – 4674.
220. 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.
221. 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.
222. 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.
223. 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.
224. 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.
225. 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.
226. 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.
227. 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.
228. 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.
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229. 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.
230. 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.
231. 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.
232. 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.
233. 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.
234. 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.
Commun. 2008, 5318–5320.
235. 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.
236. 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.
237. 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.
238. 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.
239. 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.
240. 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.
241. 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.
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242. 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.
243. 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.
244. 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.
245. 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.
246. 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.
247. 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. Commun. 2007, 4116–4118.
248. 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.
249. 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. Photochem.
Photobiol. A. 2007, 185, 331–337.
250. 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.
251. 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.
252. Nazeeruddin, M. K.; Wegh, R. T.; Zhou, Z.; lein, 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.
253. 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.
254. 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.
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255. 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.
256. De Angelis, F.; Fantacci, S.; Sgamellotti, A. “Ab initio molecular dynamics simulations of organometallic reactivity” Coord. Chem.
Rev. 2006, 250, 1497–1513.
257. 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.
258. 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)" Dalton Trans. 2006, 852–859.
259. 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 Mn O 7+, Mn O 6+, and Mn O (OH)6+ Manganese-Oxo Cubane Complexes" Inorg. Chem. 2006, 45, 189–195. 4 4 4 4 4 3
260. 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 p a Modulation” Inorg. Chem. 2006, 45, 4268–4276.
261. 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. 2006, 124, 099901. Addition and Correction.
262. 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.
263. 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.
264. 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.
265. 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.
266. 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.
267. 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.
268. 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. Commun. 2005, 5405–5407.
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269. 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.
270. 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.
271. 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.
272. 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.
273. 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.
274. De Angelis, F.; Tilocca, A.; Selloni, A. “Time-dependent DFT study of [Fe(CN)6]4- sensitization of TiO2nanoparticles” J. Am. Chem.
Soc. 2004, 126, 15024–15025.
275. 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.
276. 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.
277. 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.
278. 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.
279. 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 building” Future Gener. Comp. Sys. 2004, 20, 781–791.
280. 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.
281. 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.
282. 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.
283. 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.
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284. 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.
285. 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.
286. 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.
287. 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.
288. 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.
289. 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.
290. 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.
291. 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.
292. 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.
293. 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.
294. 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.
295. 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.
296. 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.
297. Rignanese, G.; De Angelis, F.; Melchionna, S.; De Vita, A. “Glutathione Transferase: A First-Principles Study of the Active Site” J.
Am. Chem. Soc. 2000, 122, 11963–11970.
298. 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.
299. De Angelis, F.; Sgamellotti, A.; Re, N. “Density functional study of the Reppe carbonylation of acetylene” Organometallics 2000, 19,
4104– 4116.
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300. 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.
301. 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.
302. 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.
List of Invited Lectures (69)
1. November 2018. MRS Fall Meeting, Boston, USA.
2. October 2018. Nanoge Fall Meeting, Torremolinos, Spain.
3. September 2018. PSCO Conference, Lausanne, Switzerland.
4. August 2018. ACS Fall Meeting. Boston, USA.
5. July 2018. International conference on Energy, Materials and Photonics (EMP), Montreal, Canada.
6. June 2018. AMOLF Light Management Symposiun, Amsterdam, Netherlands.
7. May 2018. Hybrid Organic Photovoltaics Conference, Benidorm, Spain.
8. April 2018. Helmholtz-Zentrum Berlin, Berlin, Germany.
9. March 2018. Frontiers in Photochemistry Conference, Cancun, Mexico.
10. December 2017. Italian Photochemistry Meeting, Perugia, Italy.
11. October 2017. FISMAT, Trieste, Italy.
12. August 2017. Penn Conference in Theoretical Chemistry (PCTC), Philadelphia, USA.
13. July 2017. Annual Conference of the Nanosystems Initiative, Munich, Germany.
14. June 2017. ICMAT, Singapore, Singapore.
15. June 2017. SISF17, Seoul, Korea.
16. May 2017. HOPV, Lausanne, Switzerland.
17. November 2016. MRS Fall meeting, Boston, USA.
18. October 2016. COST Workshop on Perovskite Solar Cells, Crete, Greece.
19. October 2016. University of Barcelona seminars for graduate students, Barcelona, Spain.
20. September 2016. E-MRS, Warsaw, Poland.
21. July 2016. Telluride Workshop on Organohalide Perovskites, Telluride-CO, USA.
22. July 2016. NREL Seminar, Golden-CO, USA.
23. May 2016. SISF16, Seoul, South Korea.
24. May 2016. ENS Seminar, Lyon, France.
25. May 2016. EPFL-MARVEL seminar, Lausanne, Switzerland.
26. April 2016. EPFL-LPI seminar, Lausanne, Switzerland.
27. March 2016. ABXPV Conference, Barcelona, Spain.
28. January 2016. QAFCO Conference, Doha, Qatar.
29. January 2016. QEERI seminar series. Doha, Qatar.
30. December 2015. Pacifichem meeting, Honolulu, USA.
31. October 2015. CNR-DSCTM meeting, Cetraro, Italy.
32. September 2015. PSCO Conference, Lausanne, Switzerland.
33. April 2015. ACS Spring meeting, San Francisco, USA.
34. March 2015. APS March meeting. San Antonio, USA.
Curriculum Vitae Filippo De Angelis
© European Union, 2002-2013 | http://europass.cedefop.europa.eu Page 24 / 24
35. October 2014. Workshop Photovoltaics: New frontiers and applications, Lecce, Italy.
36. September 2014. SIMOEP workshop, Mallorca, Spain.
37. September 2014. Society for Electrochemistry Meeting, Lausanne, Switzerland.
38. September 2014. Solar Light to Chemical Energy Conversion Symposium, Les Diablerets, Switzerland.
39. August 2014. ACS National Meeting, San Francisco, USA.
40. June 2014. EMN Summer Meeting on Organic Solar Cells and Photocatalysis, Cancun, Mexico.
41. April 2014. Convegno Nazionale “Giornata di approfondimento sulle energie rinnovabili”, Urbino, Italy.
42. December 2013. Symposium “Innovative solar cells for renewable and sustainable energy production”, Milan, Italy.
43. September 2013. ACS Fall Meeting, Indianapolis, USA.
44. November 2012. Multiscale Materials Modeling workshop, Athens, Greece.
45. October 2012. DSC-OPV7 conference, Taipei, Taiwan.
46. September 2012. CECAM workshop, Chia Laguna, Italy.
47. June 2012. SIMOEP workshop, Valencia, Spain.
48. May 2012. HOPV12, Uppsala, Sweden.
49. March 2012. ACS National Meeting, San Diego, USA.
50. February 2012. Congresso DCTC, Pisa, Italy.
51. September 2011. Workshop "Fotovoltaico: Nuove frontiere e applicazioni", Lecce, Italy.
52. August 2011. Workshop on Challenges in Computational Homogeneous Catalysis, Stockholm, Sweden.
53. August 2011. AISIN-COSMOS Symposium, Hyderabad, India.
54. July 2011. URV Summer School, Tarragona, Spain.
55. June 2011. Theoretical and Computational Chemistry of Catalonia Workshop, Tarragona, Spain.
56. June 2011. Congresso Interregionale TUMA 2011, Perugia, Italy.
57. June 2011. IKSS 2011, Krutyn, Poland.
58. February 2010. Winter Modeling Workshop, Pisa, Italy.
59. September 2009. V Korean-Italian Meeting on Inorganic Chemistry, Pohang, South Korea.
60. June 2009. Workshop “Tecnologia Fotovoltaica Organica ed Ibrida: Stato dell’arte e Prospettive”, Perugia, Italy.
61. September 2008. “Third generation PV technology and scenarios”, Fiera Zero-Emission 2008, Rome, Italy.
62. May 2008. CERC3 Meeting “Modeling of Complex Systems”, Perugia, Italy.
63. February 2008. Workshop “Theoretical Tools for in Silico Spectroscopy Workshop”, Paris, France.
64. October 2006. IV Korean-Italian Meeting on Inorganic Chemistry, Malcesine, Italy.
65. January 2005. 12th Workshop on Computational Physics and Material Science: Total Energy and Force Methods,
Trieste, Italy.
66. September 2004. Italian-Norwegian-Swedish Workshop on Quantum Molecular Sciences, Trömso, Norway.
67. August 2004. 7th European Biological Inorganic Chemistry Conference (EUROBIC 7), Garmisch, Germany.
68. May 2003. CERC3 Meeting, Oporto, Portugal.
69. April 1999. CERC3 Meeting on Homogeneous Catalysis, Rostock, Germany