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

Publications

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

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

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

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

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

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

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

Auteurs: Johannes Karges, Shi Kuang, Federica Maschietto, Olivier Blacque, Ilaria Ciofini, Hui Chao, Gilles Gasser
Publié dans: Nature Communications, Numéro 11/1, 2020, ISSN 2041-1723
Éditeur: 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

Auteurs: Florent Figon, Jérôme Casas, Ilaria Ciofini, Carlo Adamo
Publié dans: Dyes and Pigments, Numéro 185, 2021, Page(s) 108661, ISSN 0143-7208
Éditeur: 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

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

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

Auteurs: Davide Luise, Liam Wilbraham, Frédéric Labat, Ilaria Ciofini
Publié dans: Journal of Computational Chemistry, 2021, ISSN 0192-8651
Éditeur: John Wiley & Sons Inc.
DOI: 10.1002/jcc.26534

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

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

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

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

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

Auteurs: Antonio Santoro, Fabien Tuyèras, Grégory Dupeyre, Philippe P. Lainé, Ilaria Ciofini, Francesco Nastasi, Fausto Puntoriero, Sebastiano Campagna
Publié dans: Dyes and Pigments, Numéro 159, 2018, Page(s) 619-636, ISSN 0143-7208
Éditeur: 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

Auteurs: Thanh-Tuân Bui, Maria Ulfa, Federica Maschietto, Alistar Ottochian, Mai-Phuong Nghiêm, Ilaria Ciofini, Fabrice Goubard, Thierry Pauporté
Publié dans: Organic Electronics, Numéro 60, 2018, Page(s) 22-30, ISSN 1566-1199
Éditeur: 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

Auteurs: Liam Wilbraham, Carlo Adamo, Ilaria Ciofini
Publié dans: The Journal of Chemical Physics, Numéro 148/4, 2018, Page(s) 041103, ISSN 0021-9606
Éditeur: 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

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

Charge transfer excitations in TDDFT: A ghost-hunter index

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

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

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

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

Auteurs: Marika Savarese, Ciro Achille Guido, Eric Brémond, Ilaria Ciofini, Carlo Adamo
Publié dans: The Journal of Physical Chemistry A, Numéro 121/40, 2017, Page(s) 7543-7549, ISSN 1089-5639
Éditeur: 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

Auteurs: Takafumi Shiraogawa, G. Candel, Ryoichi Fukuda, Ilaria Ciofini, Carlo Adamo, Akimitsu Okamoto, Masahiro Ehara
Publié dans: Journal of Computational Chemistry, 2018, ISSN 0192-8651
Éditeur: John Wiley & Sons Inc.
DOI: 10.1002/jcc.25553

Using density based indexes to characterize excited states evolution

Auteurs: Federica Maschietto, Juan Sanz García, Marco Campetella, Ilaria Ciofini
Publié dans: Journal of Computational Chemistry, 2018, ISSN 0192-8651
Éditeur: 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

Auteurs: Marco Campetella, Anna Perfetto, Ilaria Ciofini
Publié dans: Chemical Physics Letters, Numéro 714, 2019, Page(s) 81-86, ISSN 0009-2614
Éditeur: Elsevier BV
DOI: 10.1016/j.cplett.2018.10.060

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

Auteurs: Marika Savarese, Éric Brémond, Carlo Adamo, Nadia Rega, Ilaria Ciofini
Publié dans: ChemPhysChem, Numéro 17/10, 2016, Page(s) 1530-1538, ISSN 1439-4235
Éditeur: 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

Auteurs: Liam Wilbraham, Pragya Verma, Donald G. Truhlar, Laura Gagliardi, Ilaria Ciofini
Publié dans: The Journal of Physical Chemistry Letters, Numéro 8/9, 2017, Page(s) 2026-2030, ISSN 1948-7185
Éditeur: 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

Auteurs: Liam Wilbraham, Carlo Adamo, Frédéric Labat, Ilaria Ciofini
Publié dans: Journal of Chemical Theory and Computation, Numéro 12/7, 2016, Page(s) 3316-3324, ISSN 1549-9618
Éditeur: 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

Auteurs: Marika Savarese, Umberto Raucci, Ryoichi Fukuda, Carlo Adamo, Masahiro Ehara, Nadia Rega, Ilaria Ciofini
Publié dans: Journal of Computational Chemistry, Numéro 38/14, 2017, Page(s) 1084-1092, ISSN 0192-8651
Éditeur: 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

Auteurs: S. Zerdane, L. Wilbraham, M. Cammarata, O. Iasco, E. Rivière, M.-L. Boillot, I. Ciofini, E. Collet
Publié dans: Chem. Sci., 2017, ISSN 2041-6520
Éditeur: Royal Society of Chemistry
DOI: 10.1039/C6SC05624E

Nonempirical Double-Hybrid Functionals: An Effective Tool for Chemists

Auteurs: Eric Brémond, Ilaria Ciofini, Juan Carlos Sancho-García, Carlo Adamo
Publié dans: Accounts of Chemical Research, Numéro 49/8, 2016, Page(s) 1503-1513, ISSN 0001-4842
Éditeur: 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

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

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

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

Excited state tracking during the relaxation of coordination compounds

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

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

Auteurs: Juan Sanz Garcı́a, Éric Brémond, Marco Campetella, Ilaria Ciofini, Carlo Adamo
Publié dans: Journal of Chemical Theory and Computation, Numéro 15/5, 2019, Page(s) 2944-2953, ISSN 1549-9618
Éditeur: 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

Auteurs: Yong Wang, Pascal Pigeon, Siden Top, Juan Sanz García, Claire Troufflard, Ilaria Ciofini, Michael J. McGlinchey, Gérard Jaouen
Publié dans: Angewandte Chemie International Edition, Numéro 58/25, 2019, Page(s) 8421-8425, ISSN 1433-7851
Éditeur: 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

Auteurs: Johannes Karges, Franz Heinemann, Federica Maschietto, Malay Patra, Olivier Blacque, Ilaria Ciofini, Bernhard Spingler, Gilles Gasser
Publié dans: Bioorganic & Medicinal Chemistry, Numéro 27/12, 2019, Page(s) 2666-2675, ISSN 0968-0896
Éditeur: 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

Auteurs: Anna Perfetto, Federica Maschietto, Ilaria Ciofini
Publié dans: Journal of Photochemistry and Photobiology A: Chemistry, Numéro 383, 2019, Page(s) 111978, ISSN 1010-6030
Éditeur: 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

Auteurs: Alistar Ottochian, Carmela Morgillo, Ilaria Ciofini, Michael J. Frisch, Giovanni Scalmani, Carlo Adamo
Publié dans: Journal of Computational Chemistry, Numéro 41/13, 2020, Page(s) 1242-1251, ISSN 0192-8651
Éditeur: 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

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

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

Auteurs: 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
Publié dans: Journal of the American Chemical Society, Numéro 142/11, 2020, Page(s) 5162-5176, ISSN 0002-7863
Éditeur: American Chemical Society
DOI: 10.1021/jacs.9b12762

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

Auteurs: 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
Publié dans: Journal of the American Chemical Society, Numéro 142/13, 2020, Page(s) 6066-6084, ISSN 0002-7863
Éditeur: American Chemical Society
DOI: 10.1021/jacs.9b12464

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

Auteurs: Marika Savarese, Éric Brémond, Ilaria Ciofini, Carlo Adamo
Publié dans: Journal of Chemical Theory and Computation, Numéro 16/6, 2020, Page(s) 3567-3577, ISSN 1549-9618
Éditeur: 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

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

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

Auteurs: 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
Publié dans: Journal of the American Chemical Society, Numéro 142/14, 2020, Page(s) 6578-6587, ISSN 0002-7863
Éditeur: American Chemical Society
DOI: 10.1021/jacs.9b13620

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

Auteurs: Léon Huet, Anna Perfetto, Francesco Muniz-Miranda, Marco Campetella, Carlo Adamo, Ilaria Ciofini
Publié dans: Journal of Chemical Theory and Computation, 2020, ISSN 1549-9618
Éditeur: American Chemical Society

Theoretical insights on acceptor–donor dyads for organic photovoltaics

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

Modeling the Electron Transfer Chain in an Artificial Photosynthetic Machine

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

Mechanochromic LLDPE Films Doped with NIR Reflective Paliogen Black

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

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