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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

Publications

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, Issue 39/12, 2018, Page(s) 735-742, ISSN 0192-8651
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, Issue 159, 2018, Page(s) 619-636, ISSN 0143-7208
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, Issue 60, 2018, Page(s) 22-30, ISSN 1566-1199
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, Issue 148/4, 2018, Page(s) 041103, ISSN 0021-9606
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, Issue 122/1, 2017, Page(s) 375-382, ISSN 1089-5639
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, Issue 38/25, 2017, Page(s) 2151-2156, ISSN 0192-8651
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, Issue 30/28, 2018, Page(s) 1800817, ISSN 0935-9648
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, Issue 121/40, 2017, Page(s) 7543-7549, ISSN 1089-5639
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
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
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, Issue 714, 2019, Page(s) 81-86, ISSN 0009-2614
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, Issue 17/10, 2016, Page(s) 1530-1538, ISSN 1439-4235
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, Issue 8/9, 2017, Page(s) 2026-2030, ISSN 1948-7185
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, Issue 12/7, 2016, Page(s) 3316-3324, ISSN 1549-9618
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, Issue 38/14, 2017, Page(s) 1084-1092, ISSN 0192-8651
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
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, Issue 49/8, 2016, Page(s) 1503-1513, ISSN 0001-4842
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, Issue 123/46, 2019, Page(s) 10040-10046, ISSN 1089-5639
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, Issue 4/23, 2019, Page(s) 20315-20323, ISSN 2470-1343
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, Issue 40/14, 2019, Page(s) 1420-1428, ISSN 0192-8651
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, Issue 15/5, 2019, Page(s) 2944-2953, ISSN 1549-9618
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, Issue 58/25, 2019, Page(s) 8421-8425, ISSN 1433-7851
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, Issue 27/12, 2019, Page(s) 2666-2675, ISSN 0968-0896
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, Issue 383, 2019, Page(s) 111978, ISSN 1010-6030
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, Issue 41/13, 2020, Page(s) 1242-1251, ISSN 0192-8651
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, Issue 13/7, 2020, Page(s) 1844-1855, ISSN 1864-5631
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, Issue 142/11, 2020, Page(s) 5162-5176, ISSN 0002-7863
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, Issue 142/13, 2020, Page(s) 6066-6084, ISSN 0002-7863
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, Issue 16/6, 2020, Page(s) 3567-3577, ISSN 1549-9618
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, Issue 41/20, 2020, Page(s) 1835-1841, ISSN 0192-8651
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, Issue 142/14, 2020, Page(s) 6578-6587, ISSN 0002-7863
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