Curriculum Vitae Filippo De Angelis

Curriculum Vitae Filippo De Angelis

© European Union, 2002-2013 | http://europass.cedefop.europa.eu Page 1 / 25

PERSONAL INFORMATION Filippo De Angelis

Dipartimento di Chimica, Biologia e Biotecnologie, Università degli Studi di Perugia, Via Elce di Sotto, 8, 06123, Perugia, Italy.

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www.clhyo.org

Sex Male | Date of birth

WORK EXPERIENCE He is the founder and leader of the Computational Laboratory for Hybrid/Organic Photovoltaics, www.clhyo.org. Full Professor of General Chemistry. Main tasks: research, project management and administration.

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 304 papers (ISI) - 8 book chapters – editor of 1 book

h-index (Google scholar) 82

i10-index (Google scholar) 253

Citations (Google scholar) 26288

Most cited article (Google scholar) 2844 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

Current position

2018 – present

Professor of General and Inorganic Chemistry

University of Perugia, Italy.

2016 – present ACS Energy Letters Senior Editor.

2015 - 2018 CNR delegate member of the CECAM Council.

2015 - 2017 Editorial Advisory Board of the Journal of Physical Chemistry.

2009 - 2018

2012-present

2011 – 2012

Board of Directors of CNR-ISTM.

CNR-DSCTM Delegate for Computational Chemistry.

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.



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. 2019-present Professor of “Theoretical approaches to the study of inorganic materials and molecules”, Master in Chemistry, University of Perugia, Perugia,

Italy. 2019-present Professor of “General Chemistry”, Bachelor in Chemistry, University of Perugia, Perugia, Italy.



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 (304)

1. Kamat P. V. (Editor-in-Chief, ACS Energy Letters); Biegel C. M. (Coordinating Editor, ACS Energy Letters) "Perovskite

Stories from Around the World" ACS Energy Lett., 2019, 4, 879-887.

2. Fantacci, S.; De Angelis, F. "Ab initio modeling of solar cell dye sensitizers: The hunt for red photons continues" Eur. J.

Inorg. Chem., 2019, 6, 743-750.

3. 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, 2019, 123, 291-298.

4. 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., 2019, 4, 249-250.

5. 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, 30, 1805454.



6. 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.

7. 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.

8. 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.

9. 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.

10. De Angelis, F., Petrozza, A. "Clues from defect photochemistry" Nat. Mater. 2018, 17, 377–384.

11. 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.

12. 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.

13. 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.

14. 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.

15. 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.

16. 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.

17. 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.

18. 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.

19. 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.

20. 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.

21. 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.

22. 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.

23. De Angelis, F. "Perovskite Solar Cells on Their Way to the Market" ACS Energy Lett., 2017, 2, 2640–2641.

24. De Angelis, F.; Kamat, P.V. "A Conversation with Henry Snaith" ACS Energy Lett., 2017, 2, 2552–2554.

25. 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.

26. De Angelis, F.; amat, P. "A Conversation with Michael Gr tzel" ACS Energy Lett., 2017, 2, 1674–1676.

27. 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.

28. 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.



29. 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.

30. 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.

31. 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.

32. 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.

33. 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.

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

35. 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.

36. 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-

37. 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.

38. 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.

39. 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.

40. 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.

41. 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.

42. 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.

43. 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.

44. 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.

45. De Angelis, F. "Publishing Hybrid/Organic Photovoltaics Papers in ACS Energy Letters" ACS Energy Lett. 2016, 1, 646–

647.



46. 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.

47. 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.

48. 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.

49. 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.

50. 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.

51. Mosconi, E.; De Angelis, F. "Mobile Ions in Organohalide Perovskites: Interplay of Electronic Structure and Dynamics"

ACS Energy Lett. 2016, 1, 182–188.

52. 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.

53. 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.

54. 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.

55. 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.

56. 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.

57. 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.

58. 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.

59. 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.

60. 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.

61. 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.

http://www.sciencedirect.com/science/article/pii/S0167732215313404



62. 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.

63. 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.

64. 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.

65. 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.

66. 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.

67. 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.

68. Bisquert, J.; De Angelis, F.; Hagfeldt, A. “Science in the Age of Digital Networking” J. Phys. Chem. Lett. 2015, 6, 2900-

2901.

69. 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.

70. 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.

71. 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..

72. 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.

73. 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.

74. Gottesman, R.; Gouda, L.; Kalanoor, B. S.; Haltzi, E.; Tirosh, S.; Rosh-Hodesh, E.; Tischler, Y.; Zaban, A.

"Photoinduced Reversible Structural Transformations in Free-Standing CH3NH3PbI3 Perovskite Films" J. Phys. Chem.

Lett. 2015, 6, 2332–2338.

75. 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.

76. 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.

77. 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.



78. 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.

79. 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.

80. Storchi, L.; De Angelis, F.; Nunzi, F. "Modeling Mesoporous Nanoparticulated TiO2 Films through Nanopolyhedra

Random Packing" J. Phys. Chem. C 2015, 119, 10716–10726.

81. 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.

82. 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.

83. 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.

84. 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.

85. 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.

86. 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.

87. 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.

88. 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.

89. 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.

90. 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.

91. 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)

92. 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.

93. 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.

94. 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.

95. 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, 57620-57628.

http://onlinelibrary.wiley.com/doi/10.1002/pssa.201431169/abstract



96. 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.

97. 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.

98. 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.

99. 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.

100. 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 a Cobalt Electrolyte” ChemSusChem 2014, 7, 2930–2938.

101. 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.

102. 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.

103. 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

104. 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.

105. 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.

106. 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.

107. 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.

108. 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.

109. 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.

110. 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.

111. Azpiroz, J. M.; De Angelis, F. "DFT/TDDFT Study of the Adsorption of N3 and N719 Dyes on ZnO(101 0) Surfaces" J.

Phys. Chem. A 2014, 118, 5885–5893.



112. Bai, Y.; Mora-Seró, I.; De Angelis, F.; Bisquert, J.; Wang, P. "Titanium Dioxide Nanomaterials for Photovoltaic

Applications" Chem. Rev. 2014, 114, 10095–10130.

113. Umari, P.; Mosconi, E.; De Angelis, F. "Relativistic GW calculations on CH3NH3PbI3 and CH3NH3SnI3 Perovskites for

Solar Cell Applications" Sci. Rep. 2014, 4, 4467.

114. 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.

115. 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.

116. 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.

117. 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.

118. 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.

119. 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.

120. 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.

121. 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.

122. 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.

123. 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.

124. 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.

125. 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.

126. 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.

127. 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.



128. 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.

129. 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.

130. 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.

131. 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.

132. 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.

133. 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.

134. 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.

135. 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.

136. 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.

137. 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.

138. 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.

139. 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.

140. 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.



141. 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.

142. 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.

143. 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.

144. 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.

145. 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.

146. 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.

147. 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.

148. Pastore, M.; De Angelis, F. "Intermolecular Interactions in Dye-Sensitized Solar Cells: A Computational Modeling Perspective" J.

Phys. Chem. Lett. 2013, 4, 956–974.

149. 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.

150. 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.

151. 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.

152. 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.

153. 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.

154. 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.

http://pubs.acs.org/doi/abs/10.1021/am400530v

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155. 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.

156. 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.

157. 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.

158. 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.

159. 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.

160. 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.

161. 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.

162. 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.

163. 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.

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.

165. 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.

166. 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.

167. 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.

168. 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.

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169. 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 .

170. 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 .

171. 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.

172. 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.

173. 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.

174. 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.

175. 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.

176. 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.

177. 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.

178. 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.

179. 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.

180. 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.

181. 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.

182. 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.




183. 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.

184. 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.

185. 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.

186. 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.

187. 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.

188. 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.

189. 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.

190. 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.

191. 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.

192. 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 & Pigments2011, 90, 304 – 310.

193. De Angelis, F.; Armelao, L. "Optical properties of ZnO nanostructures: a hybrid DFT/TDDFT investigation" Phys. Chem. Chem.

Phys. 2011, 13, 467 – 475.

194. 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.

195. Pastore, M.; De Angelis, F. "Computational Modeling of Stark Effects in Organic Dye-Sensitized TiO2 Heterointerfaces" J. Phys.

Chem. Lett. 2011, 2, 1261 – 1267.

196. 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.

http://pubs.acs.org/doi/abs/10.1021/jp207968b

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197. 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.

198. 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.

199. 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.

200. 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.

201. 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.

202. 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.

203. 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.

204. 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.

205. 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.

206. 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.

207. 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.

208. 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.

209. 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.

210. 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.

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211. 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.

212. 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.

213. 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.

214. 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.

215. 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.

216. 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.

217. 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.

218. De Angelis, F.; Belpassi, L.; Fantacci, S. "Spectroscopic properties of cyclometallated iridium complexes by TDDFT" J. Mol. Struc-

Theochem 2009, 914, 74 – 86.

219. 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.

220. 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.

221. 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.

222. 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.

223. 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.

224. 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.



225. 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.

226. 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.

227. 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.

228. 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.

229. 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.

230. 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.

231. 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.

232. 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.

233. 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.

234. 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.

235. 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.

236. 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.

237. 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.

238. 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.

http://www.sciencedirect.com/science/article/pii/S0009261408007197



239. 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.

240. 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.

241. 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.

242. 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.

243. 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.

244. 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.

245. 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" Organometallics2007, 26, 5285–5288.

246. 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.

247. 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.

248. 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.

249. 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.

250. 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.

251. 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.



252. 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.

253. 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.

254. Nazeeruddin, M. .; 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.

255. 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.

256. 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.

257. 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.

258. De Angelis, F.; Fantacci, S.; Sgamellotti, A. “Ab initio molecular dynamics simulations of organometallic reactivity” Coord. Chem.

Rev. 2006, 250, 1497–1513.

259. 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.

260. 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.

261. 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 Mn4O47+

, Mn4O46+

, and Mn4O3(OH)6+

Manganese-Oxo Cubane Complexes" Inorg. Chem. 2006, 45, 189–195.

262. 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.

263. 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.

264. 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.

265. 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.

http://pubs.acs.org/doi/abs/10.1021/ic060495e



266. 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.

267. 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.

268. 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.

269. 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.

270. 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.

271. 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.

272. 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.

273. 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.

274. Crescenzi, O.; Pavone, M.; De Angelis, F.; Barone, V. "Solvent Effects on the UV (n → π*) and NMR (13

C and 17O) Spectra of

Acetone in Aqueous Solution. An Integrated Car-Parrinello and DFT/PCM Approach" J. Phys. Chem. B 2005, 109, 445–453.

275. 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.

276. 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.

277. 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.

278. 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.

279. 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.

280. 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.

http://www.ncbi.nlm.nih.gov/pubmed/16296852

http://www.ncbi.nlm.nih.gov/pubmed/16296852



281. 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.

282. 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.

283. 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.

284. 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.

285. 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.

286. 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.

287. 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.

288. 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.

289. 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.

290. 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.

291. 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.

292. 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.

293. 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.

294. 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.

295. 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.

296. 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.



297. 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.

298. 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.

299. 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.

300. 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.

301. De Angelis, F.; Sgamellotti, A.; Re, N. “Density functional study of the Reppe carbonylation of acetylene” Organometallics 2000, 19,

4104– 4116.

302. 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.

303. 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.

304. 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.

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

Documents

Curriculum Vitae Filippo De Angelis