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Escaping from the Franck-Condon region : a theoretical approach to describe molecular STructural ReorganIzation for reversible EnerGy and information storage at the Excited State

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Publications

Chasing unphysical TD-DFT excited states in transition metal complexes with a simple diagnostic tool

Author(s): Federica Maschietto, Marco Campetella, Juan Sanz García, Carlo Adamo, Ilaria Ciofini
Published in: The Journal of Chemical Physics, 154/20, 2021, Page(s) 204102, ISSN 0021-9606
Publisher: American Institute of Physics
DOI: 10.1063/5.0050680

Assessing challenging intra‐ and inter‐molecular charge‐transfer excitations energies with double‐hybrid density functionals

Author(s): Éric Brémond, Alistar Ottochian, Ángel José Pérez‐Jiménez, Ilaria Ciofini, Giovanni Scalmani, Michael J. Frisch, Juan Carlos Sancho‐García, Carlo Adamo
Published in: Journal of Computational Chemistry, 42/14, 2021, Page(s) 970-981, ISSN 0192-8651
Publisher: John Wiley & Sons Inc.
DOI: 10.1002/jcc.26517

Metal‐Free Deoxygenation of Amine N ‐Oxides: Synthetic and Mechanistic Studies

Author(s): William Lecroq, Jules Schleinitz, Mallaury Billoue, Anna Perfetto, Annie‐Claude Gaumont, Jacques Lalevée, Ilaria Ciofini, Laurence Grimaud, Sami Lakhdar
Published in: ChemPhysChem, 22/12, 2021, Page(s) 1237-1242, ISSN 1439-4235
Publisher: John Wiley & Sons Ltd.
DOI: 10.1002/cphc.202100108

Rationally designed ruthenium complexes for 1- and 2-photon photodynamic therapy

Author(s): Johannes Karges, Shi Kuang, Federica Maschietto, Olivier Blacque, Ilaria Ciofini, Hui Chao, Gilles Gasser
Published in: Nature Communications, 11/1, 2020, ISSN 2041-1723
Publisher: Nature Publishing Group
DOI: 10.1038/s41467-020-16993-0

Electronic coupling in the reduced state lies at the origin of color changes of ommochromes

Author(s): Florent Figon, Jérôme Casas, Ilaria Ciofini, Carlo Adamo
Published in: Dyes and Pigments, 185, 2021, Page(s) 108661, ISSN 0143-7208
Publisher: Elsevier BV
DOI: 10.1016/j.dyepig.2020.108661

A combined Monte Carlo/ DFT approach to simulate UV ‐vis spectra of molecules and aggregates: Merocyanine dyes as a case study

Author(s): Bernardino Tirri, Gloria Mazzone, Alistar Ottochian, Jerôme Gomar, Umberto Raucci, Carlo Adamo, Ilaria Ciofini
Published in: Journal of Computational Chemistry, 42/15, 2021, Page(s) 1054-1063, ISSN 0192-8651
Publisher: John Wiley & Sons Inc.
DOI: 10.1002/jcc.26505

Modeling UV–Vis spectra of low dimensional materials using electrostatic embedding: The case of CdSe

Author(s): Davide Luise, Liam Wilbraham, Frédéric Labat, Ilaria Ciofini
Published in: Journal of Computational Chemistry, 2021, ISSN 0192-8651
Publisher: John Wiley & Sons Inc.
DOI: 10.1002/jcc.26534

Silver(I) Oxide‐/DBU‐Promoted Synthesis of Dihydrofuran Units through Allenyl Silver Formation

Author(s): Bao Yu, Anna Perfetto, Luca Allievi, Sabrina Dhambri, Marie‐Noelle Rager, Mohamed Selkti, Ilaria Ciofini, Marie‐Isabelle Lannou, Geoffroy Sorin
Published in: Chemistry – A European Journal, 26/72, 2020, Page(s) 17455-17461, ISSN 0947-6539
Publisher: John Wiley & Sons Ltd.
DOI: 10.1002/chem.202002696

How are the charge transfer descriptors affected by the quality of the underpinning electronic density?

Author(s): Federica Maschietto, Marco Campetella, Michael J. Frisch, Giovanni Scalmani, Carlo Adamo, Ilaria Ciofini
Published in: Journal of Computational Chemistry, 39/12, 2018, Page(s) 735-742, ISSN 0192-8651
Publisher: John Wiley & Sons Inc.
DOI: 10.1002/jcc.25144

Pyrimidyl-substituted anthracene fluorophores: Syntheses, absorption spectra, and photophysical properties

Author(s): Antonio Santoro, Fabien Tuyèras, Grégory Dupeyre, Philippe P. Lainé, Ilaria Ciofini, Francesco Nastasi, Fausto Puntoriero, Sebastiano Campagna
Published in: Dyes and Pigments, 159, 2018, Page(s) 619-636, ISSN 0143-7208
Publisher: Elsevier BV
DOI: 10.1016/j.dyepig.2018.07.027

Design of dendritic core carbazole-based hole transporting materials for efficient and stable hybrid perovskite solar cells

Author(s): Thanh-Tuân Bui, Maria Ulfa, Federica Maschietto, Alistar Ottochian, Mai-Phuong Nghiêm, Ilaria Ciofini, Fabrice Goubard, Thierry Pauporté
Published in: Organic Electronics, 60, 2018, Page(s) 22-30, ISSN 1566-1199
Publisher: Elsevier BV
DOI: 10.1016/j.orgel.2018.05.024

Communication: Evaluating non-empirical double hybrid functionals for spin-state energetics in transition-metal complexes

Author(s): Liam Wilbraham, Carlo Adamo, Ilaria Ciofini
Published in: The Journal of Chemical Physics, 148/4, 2018, Page(s) 041103, ISSN 0021-9606
Publisher: American Institute of Physics
DOI: 10.1063/1.5019641

Using Density Based Indexes and Wave Function Methods for the Description of Excited States: Excited State Proton Transfer Reactions as a Test Case

Author(s): Juan Sanz García, Federica Maschietto, Marco Campetella, Ilaria Ciofini
Published in: The Journal of Physical Chemistry A, 122/1, 2017, Page(s) 375-382, ISSN 1089-5639
Publisher: American Chemical Society
DOI: 10.1021/acs.jpca.7b10033

Charge transfer excitations in TDDFT: A ghost-hunter index

Author(s): Marco Campetella, Federica Maschietto, Mike J. Frisch, Giovanni Scalmani, Ilaria Ciofini, Carlo Adamo
Published in: Journal of Computational Chemistry, 38/25, 2017, Page(s) 2151-2156, ISSN 0192-8651
Publisher: John Wiley & Sons Inc.
DOI: 10.1002/jcc.24862

Revealing the Origins of Mechanically Induced Fluorescence Changes in Organic Molecular Crystals

Author(s): Liam Wilbraham, Marine Louis, Domenico Alberga, Arnaud Brosseau, Régis Guillot, Fuyuki Ito, Frédéric Labat, Rémi Métivier, Clémence Allain, Ilaria Ciofini
Published in: Advanced Materials, 30/28, 2018, Page(s) 1800817, ISSN 0935-9648
Publisher: United Nations Industrial Developement Organization
DOI: 10.1002/adma.201800817

Metrics for Molecular Electronic Excitations: A Comparison between Orbital- and Density-Based Descriptors

Author(s): Marika Savarese, Ciro Achille Guido, Eric Brémond, Ilaria Ciofini, Carlo Adamo
Published in: The Journal of Physical Chemistry A, 121/40, 2017, Page(s) 7543-7549, ISSN 1089-5639
Publisher: American Chemical Society
DOI: 10.1021/acs.jpca.7b07080

Photophysical properties of fluorescent imaging biological probes of nucleic acids: SAC-CI and TD-DFT Study

Author(s): Takafumi Shiraogawa, G. Candel, Ryoichi Fukuda, Ilaria Ciofini, Carlo Adamo, Akimitsu Okamoto, Masahiro Ehara
Published in: Journal of Computational Chemistry, 2018, ISSN 0192-8651
Publisher: John Wiley & Sons Inc.
DOI: 10.1002/jcc.25553

Using density based indexes to characterize excited states evolution

Author(s): Federica Maschietto, Juan Sanz García, Marco Campetella, Ilaria Ciofini
Published in: Journal of Computational Chemistry, 2018, ISSN 0192-8651
Publisher: John Wiley & Sons Inc.
DOI: 10.1002/jcc.25750

Quantifying partial hole-particle distance at the excited state: A revised version of the DCT index

Author(s): Marco Campetella, Anna Perfetto, Ilaria Ciofini
Published in: Chemical Physics Letters, 714, 2019, Page(s) 81-86, ISSN 0009-2614
Publisher: Elsevier BV
DOI: 10.1016/j.cplett.2018.10.060

Excited-State Proton Transfer and Intramolecular Charge Transfer in 1,3-Diketone Molecules

Author(s): Marika Savarese, Éric Brémond, Carlo Adamo, Nadia Rega, Ilaria Ciofini
Published in: ChemPhysChem, 17/10, 2016, Page(s) 1530-1538, ISSN 1439-4235
Publisher: John Wiley & Sons Ltd.
DOI: 10.1002/cphc.201500908

Multiconfiguration Pair-Density Functional Theory Predicts Spin-State Ordering in Iron Complexes with the Same Accuracy as Complete Active Space Second-Order Perturbation Theory at a Significantly Reduced Computational Cost

Author(s): Liam Wilbraham, Pragya Verma, Donald G. Truhlar, Laura Gagliardi, Ilaria Ciofini
Published in: The Journal of Physical Chemistry Letters, 8/9, 2017, Page(s) 2026-2030, ISSN 1948-7185
Publisher: American Chemical Society
DOI: 10.1021/acs.jpclett.7b00570

Electrostatic Embedding To Model the Impact of Environment on Photophysical Properties of Molecular Crystals: A Self-Consistent Charge Adjustment Procedure

Author(s): Liam Wilbraham, Carlo Adamo, Frédéric Labat, Ilaria Ciofini
Published in: Journal of Chemical Theory and Computation, 12/7, 2016, Page(s) 3316-3324, ISSN 1549-9618
Publisher: American Chemical Society
DOI: 10.1021/acs.jctc.6b00263

Comparing the performance of TD-DFT and SAC-CI methods in the description of excited states potential energy surfaces: An excited state proton transfer reaction as case study

Author(s): Marika Savarese, Umberto Raucci, Ryoichi Fukuda, Carlo Adamo, Masahiro Ehara, Nadia Rega, Ilaria Ciofini
Published in: Journal of Computational Chemistry, 38/14, 2017, Page(s) 1084-1092, ISSN 0192-8651
Publisher: John Wiley & Sons Inc.
DOI: 10.1002/jcc.24780

Comparison of structural dynamics and coherence of d–d and MLCT light-induced spin state trapping

Author(s): S. Zerdane, L. Wilbraham, M. Cammarata, O. Iasco, E. Rivière, M.-L. Boillot, I. Ciofini, E. Collet
Published in: Chem. Sci., 2017, ISSN 2041-6520
Publisher: Royal Society of Chemistry
DOI: 10.1039/C6SC05624E

Nonempirical Double-Hybrid Functionals: An Effective Tool for Chemists

Author(s): Eric Brémond, Ilaria Ciofini, Juan Carlos Sancho-García, Carlo Adamo
Published in: Accounts of Chemical Research, 49/8, 2016, Page(s) 1503-1513, ISSN 0001-4842
Publisher: American Chemical Society
DOI: 10.1021/acs.accounts.6b00232

Double-Hybrid Functionals and Tailored Basis Set: Fullerene (C 60 ) Dimer and Isomers as Test Cases

Author(s): Éric Brémond, Ilaria Ciofini, Juan Carlos Sancho-García, Carlo Adamo
Published in: The Journal of Physical Chemistry A, 123/46, 2019, Page(s) 10040-10046, ISSN 1089-5639
Publisher: American Chemical Society
DOI: 10.1021/acs.jpca.9b06536

Aggregation Effects on Pigment Coatings: Pigment Red 179 as a Case Study

Author(s): Francesco Muniz-Miranda, Pierpaolo Minei, Luca Contiero, Frédéric Labat, Ilaria Ciofini, Carlo Adamo, Fabio Bellina, Andrea Pucci
Published in: ACS Omega, 4/23, 2019, Page(s) 20315-20323, ISSN 2470-1343
Publisher: American Chemical Society
DOI: 10.1021/acsomega.9b02819

Excited state tracking during the relaxation of coordination compounds

Author(s): Juan Sanz García, Martial Boggio‐Pasqua, Ilaria Ciofini, Marco Campetella
Published in: Journal of Computational Chemistry, 40/14, 2019, Page(s) 1420-1428, ISSN 0192-8651
Publisher: John Wiley & Sons Inc.
DOI: 10.1002/jcc.25800

Small Basis Set Allowing the Recovery of Dispersion Interactions with Double-Hybrid Functionals

Author(s): Juan Sanz Garcı́a, Éric Brémond, Marco Campetella, Ilaria Ciofini, Carlo Adamo
Published in: Journal of Chemical Theory and Computation, 15/5, 2019, Page(s) 2944-2953, ISSN 1549-9618
Publisher: American Chemical Society
DOI: 10.1021/acs.jctc.8b01203

Atypical Lone Pair–π Interaction with Quinone Methides in a Series of Imido‐Ferrociphenol Anticancer Drug Candidates

Author(s): Yong Wang, Pascal Pigeon, Siden Top, Juan Sanz García, Claire Troufflard, Ilaria Ciofini, Michael J. McGlinchey, Gérard Jaouen
Published in: Angewandte Chemie International Edition, 58/25, 2019, Page(s) 8421-8425, ISSN 1433-7851
Publisher: John Wiley & Sons Ltd.
DOI: 10.1002/anie.201902456

A Ru(II) polypyridyl complex bearing aldehyde functions as a versatile synthetic precursor for long-wavelength absorbing photodynamic therapy photosensitizers

Author(s): Johannes Karges, Franz Heinemann, Federica Maschietto, Malay Patra, Olivier Blacque, Ilaria Ciofini, Bernhard Spingler, Gilles Gasser
Published in: Bioorganic & Medicinal Chemistry, 27/12, 2019, Page(s) 2666-2675, ISSN 0968-0896
Publisher: Pergamon Press Ltd.
DOI: 10.1016/j.bmc.2019.05.011

Following excited states in molecular systems using density-based indexes: A dual emissive system as a test case

Author(s): Anna Perfetto, Federica Maschietto, Ilaria Ciofini
Published in: Journal of Photochemistry and Photobiology A: Chemistry, 383, 2019, Page(s) 111978, ISSN 1010-6030
Publisher: Elsevier BV
DOI: 10.1016/j.jphotochem.2019.111978

Double hybrids and time‐dependent density functional theory: An implementation and benchmark on charge transfer excited states

Author(s): Alistar Ottochian, Carmela Morgillo, Ilaria Ciofini, Michael J. Frisch, Giovanni Scalmani, Carlo Adamo
Published in: Journal of Computational Chemistry, 41/13, 2020, Page(s) 1242-1251, ISSN 0192-8651
Publisher: John Wiley & Sons Inc.
DOI: 10.1002/jcc.26170

A Comparative Investigation of the Role of the Anchoring Group on Perylene Monoimide Dyes in NiO‐Based Dye‐Sensitized Solar Cells

Author(s): Yoann Farré, Federica Maschietto, Jens Föhlinger, Mike Wykes, Aurélien Planchat, Yann Pellegrin, Errol Blart, Ilaria Ciofini, Leif Hammarström, Fabrice Odobel
Published in: ChemSusChem, 13/7, 2020, Page(s) 1844-1855, ISSN 1864-5631
Publisher: Wiley - V C H Verlag GmbbH & Co.
DOI: 10.1002/cssc.201903182

Electron Storage System Based on a Two-Way Inversion of Redox Potentials

Author(s): Alexis Gosset, Liam Wilbraham, Štěpánka Nováková Lachmanová, Romana Sokolová, Grégory Dupeyre, Fabien Tuyèras, Philippe Ochsenbein, Christian Perruchot, Henri-Pierre Jacquot de Rouville, Hyacinthe Randriamahazaka, Lubomír Pospíšil, Ilaria Ciofini, Magdaléna Hromadová, Philippe P. Lainé
Published in: Journal of the American Chemical Society, 142/11, 2020, Page(s) 5162-5176, ISSN 0002-7863
Publisher: American Chemical Society
DOI: 10.1021/jacs.9b12762

Increasing the Cytotoxicity of Ru(II) Polypyridyl Complexes by Tuning the Electronic Structure of Dioxo Ligands

Author(s): Anna Notaro, Marta Jakubaszek, Nils Rotthowe, Federica Maschietto, Robin Vinck, Patrick S. Felder, Bruno Goud, Mickaël Tharaud, Ilaria Ciofini, Fethi Bedioui, Rainer F. Winter, Gilles Gasser
Published in: Journal of the American Chemical Society, 142/13, 2020, Page(s) 6066-6084, ISSN 0002-7863
Publisher: American Chemical Society
DOI: 10.1021/jacs.9b12464

Electron Spin Densities and Density Functional Approximations: Open-Shell Polycyclic Aromatic Hydrocarbons as Case Study

Author(s): Marika Savarese, Éric Brémond, Ilaria Ciofini, Carlo Adamo
Published in: Journal of Chemical Theory and Computation, 16/6, 2020, Page(s) 3567-3577, ISSN 1549-9618
Publisher: American Chemical Society
DOI: 10.1021/acs.jctc.0c00059

An electron density based analysis to establish the electronic adiabaticity of proton coupled electron transfer reactions

Author(s): Umberto Raucci, Maria Gabriella Chiariello, Federico Coppola, Fulvio Perrella, Marika Savarese, Ilaria Ciofini, Nadia Rega
Published in: Journal of Computational Chemistry, 41/20, 2020, Page(s) 1835-1841, ISSN 0192-8651
Publisher: John Wiley & Sons Inc.
DOI: 10.1002/jcc.26224

Rationally Designed Long-Wavelength Absorbing Ru(II) Polypyridyl Complexes as Photosensitizers for Photodynamic Therapy

Author(s): Johannes Karges, Franz Heinemann, Marta Jakubaszek, Federica Maschietto, Chloé Subecz, Mazzarine Dotou, Robin Vinck, Olivier Blacque, Mickaël Tharaud, Bruno Goud, Emilio Viñuelas Zahı́nos, Bernhard Spingler, Ilaria Ciofini, Gilles Gasser
Published in: Journal of the American Chemical Society, 142/14, 2020, Page(s) 6578-6587, ISSN 0002-7863
Publisher: American Chemical Society
DOI: 10.1021/jacs.9b13620

General Density-Based Index to Analyze Charge Transfer Phenomena: From Models to Butterfly Molecules

Author(s): Léon Huet, Anna Perfetto, Francesco Muniz-Miranda, Marco Campetella, Carlo Adamo, Ilaria Ciofini
Published in: Journal of Chemical Theory and Computation, 2020, ISSN 1549-9618
Publisher: American Chemical Society

Theoretical insights on acceptor–donor dyads for organic photovoltaics

Author(s): Michele Turelli, Domenico Alberga, Gianluca Lattanzi, Ilaria Ciofini, Carlo Adamo
Published in: Physical Chemistry Chemical Physics, 22/46, 2020, Page(s) 27413-27424, ISSN 1463-9076
Publisher: Royal Society of Chemistry
DOI: 10.1039/d0cp03038d

Modeling the Electron Transfer Chain in an Artificial Photosynthetic Machine

Author(s): Umberto Raucci, Marika Savarese, Carlo Adamo, Ilaria Ciofini, Nadia Rega
Published in: The Journal of Physical Chemistry Letters, 11/22, 2020, Page(s) 9738-9744, ISSN 1948-7185
Publisher: American Chemical Society
DOI: 10.1021/acs.jpclett.0c02766

Mechanochromic LLDPE Films Doped with NIR Reflective Paliogen Black

Author(s): Cosimo Micheletti, Pierpaolo Minei, Marco Carlotti, Virgilio Mattoli, Francesco Muniz‐Miranda, Anna Perfetto, Ilaria Ciofini, Carlo Adamo, Giacomo Ruggeri, Andrea Pucci
Published in: Macromolecular Rapid Communications, 42/1, 2021, Page(s) 2000426, ISSN 1022-1336
Publisher: John Wiley & Sons Ltd.
DOI: 10.1002/marc.202000426