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

Publikacje

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

Autorzy: Federica Maschietto, Marco Campetella, Juan Sanz García, Carlo Adamo, Ilaria Ciofini
Opublikowane w: The Journal of Chemical Physics, Numer 154/20, 2021, Strona(/y) 204102, ISSN 0021-9606
Wydawca: American Institute of Physics
DOI: 10.1063/5.0050680

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

Autorzy: Éric Brémond, Alistar Ottochian, Ángel José Pérez‐Jiménez, Ilaria Ciofini, Giovanni Scalmani, Michael J. Frisch, Juan Carlos Sancho‐García, Carlo Adamo
Opublikowane w: Journal of Computational Chemistry, Numer 42/14, 2021, Strona(/y) 970-981, ISSN 0192-8651
Wydawca: John Wiley & Sons Inc.
DOI: 10.1002/jcc.26517

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

Autorzy: William Lecroq, Jules Schleinitz, Mallaury Billoue, Anna Perfetto, Annie‐Claude Gaumont, Jacques Lalevée, Ilaria Ciofini, Laurence Grimaud, Sami Lakhdar
Opublikowane w: ChemPhysChem, Numer 22/12, 2021, Strona(/y) 1237-1242, ISSN 1439-4235
Wydawca: John Wiley & Sons Ltd.
DOI: 10.1002/cphc.202100108

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

Autorzy: Johannes Karges, Shi Kuang, Federica Maschietto, Olivier Blacque, Ilaria Ciofini, Hui Chao, Gilles Gasser
Opublikowane w: Nature Communications, Numer 11/1, 2020, ISSN 2041-1723
Wydawca: 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

Autorzy: Florent Figon, Jérôme Casas, Ilaria Ciofini, Carlo Adamo
Opublikowane w: Dyes and Pigments, Numer 185, 2021, Strona(/y) 108661, ISSN 0143-7208
Wydawca: 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

Autorzy: Bernardino Tirri, Gloria Mazzone, Alistar Ottochian, Jerôme Gomar, Umberto Raucci, Carlo Adamo, Ilaria Ciofini
Opublikowane w: Journal of Computational Chemistry, Numer 42/15, 2021, Strona(/y) 1054-1063, ISSN 0192-8651
Wydawca: John Wiley & Sons Inc.
DOI: 10.1002/jcc.26505

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

Autorzy: Davide Luise, Liam Wilbraham, Frédéric Labat, Ilaria Ciofini
Opublikowane w: Journal of Computational Chemistry, 2021, ISSN 0192-8651
Wydawca: John Wiley & Sons Inc.
DOI: 10.1002/jcc.26534

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

Autorzy: Bao Yu, Anna Perfetto, Luca Allievi, Sabrina Dhambri, Marie‐Noelle Rager, Mohamed Selkti, Ilaria Ciofini, Marie‐Isabelle Lannou, Geoffroy Sorin
Opublikowane w: Chemistry – A European Journal, Numer 26/72, 2020, Strona(/y) 17455-17461, ISSN 0947-6539
Wydawca: John Wiley & Sons Ltd.
DOI: 10.1002/chem.202002696

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

Autorzy: Federica Maschietto, Marco Campetella, Michael J. Frisch, Giovanni Scalmani, Carlo Adamo, Ilaria Ciofini
Opublikowane w: Journal of Computational Chemistry, Numer 39/12, 2018, Strona(/y) 735-742, ISSN 0192-8651
Wydawca: John Wiley & Sons Inc.
DOI: 10.1002/jcc.25144

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

Autorzy: Antonio Santoro, Fabien Tuyèras, Grégory Dupeyre, Philippe P. Lainé, Ilaria Ciofini, Francesco Nastasi, Fausto Puntoriero, Sebastiano Campagna
Opublikowane w: Dyes and Pigments, Numer 159, 2018, Strona(/y) 619-636, ISSN 0143-7208
Wydawca: 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

Autorzy: Thanh-Tuân Bui, Maria Ulfa, Federica Maschietto, Alistar Ottochian, Mai-Phuong Nghiêm, Ilaria Ciofini, Fabrice Goubard, Thierry Pauporté
Opublikowane w: Organic Electronics, Numer 60, 2018, Strona(/y) 22-30, ISSN 1566-1199
Wydawca: 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

Autorzy: Liam Wilbraham, Carlo Adamo, Ilaria Ciofini
Opublikowane w: The Journal of Chemical Physics, Numer 148/4, 2018, Strona(/y) 041103, ISSN 0021-9606
Wydawca: 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

Autorzy: Juan Sanz García, Federica Maschietto, Marco Campetella, Ilaria Ciofini
Opublikowane w: The Journal of Physical Chemistry A, Numer 122/1, 2017, Strona(/y) 375-382, ISSN 1089-5639
Wydawca: American Chemical Society
DOI: 10.1021/acs.jpca.7b10033

Charge transfer excitations in TDDFT: A ghost-hunter index

Autorzy: Marco Campetella, Federica Maschietto, Mike J. Frisch, Giovanni Scalmani, Ilaria Ciofini, Carlo Adamo
Opublikowane w: Journal of Computational Chemistry, Numer 38/25, 2017, Strona(/y) 2151-2156, ISSN 0192-8651
Wydawca: John Wiley & Sons Inc.
DOI: 10.1002/jcc.24862

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

Autorzy: Liam Wilbraham, Marine Louis, Domenico Alberga, Arnaud Brosseau, Régis Guillot, Fuyuki Ito, Frédéric Labat, Rémi Métivier, Clémence Allain, Ilaria Ciofini
Opublikowane w: Advanced Materials, Numer 30/28, 2018, Strona(/y) 1800817, ISSN 0935-9648
Wydawca: United Nations Industrial Developement Organization
DOI: 10.1002/adma.201800817

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

Autorzy: Marika Savarese, Ciro Achille Guido, Eric Brémond, Ilaria Ciofini, Carlo Adamo
Opublikowane w: The Journal of Physical Chemistry A, Numer 121/40, 2017, Strona(/y) 7543-7549, ISSN 1089-5639
Wydawca: 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

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

Using density based indexes to characterize excited states evolution

Autorzy: Federica Maschietto, Juan Sanz García, Marco Campetella, Ilaria Ciofini
Opublikowane w: Journal of Computational Chemistry, 2018, ISSN 0192-8651
Wydawca: 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

Autorzy: Marco Campetella, Anna Perfetto, Ilaria Ciofini
Opublikowane w: Chemical Physics Letters, Numer 714, 2019, Strona(/y) 81-86, ISSN 0009-2614
Wydawca: Elsevier BV
DOI: 10.1016/j.cplett.2018.10.060

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

Autorzy: Marika Savarese, Éric Brémond, Carlo Adamo, Nadia Rega, Ilaria Ciofini
Opublikowane w: ChemPhysChem, Numer 17/10, 2016, Strona(/y) 1530-1538, ISSN 1439-4235
Wydawca: 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

Autorzy: Liam Wilbraham, Pragya Verma, Donald G. Truhlar, Laura Gagliardi, Ilaria Ciofini
Opublikowane w: The Journal of Physical Chemistry Letters, Numer 8/9, 2017, Strona(/y) 2026-2030, ISSN 1948-7185
Wydawca: 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

Autorzy: Liam Wilbraham, Carlo Adamo, Frédéric Labat, Ilaria Ciofini
Opublikowane w: Journal of Chemical Theory and Computation, Numer 12/7, 2016, Strona(/y) 3316-3324, ISSN 1549-9618
Wydawca: 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

Autorzy: Marika Savarese, Umberto Raucci, Ryoichi Fukuda, Carlo Adamo, Masahiro Ehara, Nadia Rega, Ilaria Ciofini
Opublikowane w: Journal of Computational Chemistry, Numer 38/14, 2017, Strona(/y) 1084-1092, ISSN 0192-8651
Wydawca: 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

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

Nonempirical Double-Hybrid Functionals: An Effective Tool for Chemists

Autorzy: Eric Brémond, Ilaria Ciofini, Juan Carlos Sancho-García, Carlo Adamo
Opublikowane w: Accounts of Chemical Research, Numer 49/8, 2016, Strona(/y) 1503-1513, ISSN 0001-4842
Wydawca: 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

Autorzy: Éric Brémond, Ilaria Ciofini, Juan Carlos Sancho-García, Carlo Adamo
Opublikowane w: The Journal of Physical Chemistry A, Numer 123/46, 2019, Strona(/y) 10040-10046, ISSN 1089-5639
Wydawca: American Chemical Society
DOI: 10.1021/acs.jpca.9b06536

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

Autorzy: Francesco Muniz-Miranda, Pierpaolo Minei, Luca Contiero, Frédéric Labat, Ilaria Ciofini, Carlo Adamo, Fabio Bellina, Andrea Pucci
Opublikowane w: ACS Omega, Numer 4/23, 2019, Strona(/y) 20315-20323, ISSN 2470-1343
Wydawca: American Chemical Society
DOI: 10.1021/acsomega.9b02819

Excited state tracking during the relaxation of coordination compounds

Autorzy: Juan Sanz García, Martial Boggio‐Pasqua, Ilaria Ciofini, Marco Campetella
Opublikowane w: Journal of Computational Chemistry, Numer 40/14, 2019, Strona(/y) 1420-1428, ISSN 0192-8651
Wydawca: John Wiley & Sons Inc.
DOI: 10.1002/jcc.25800

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

Autorzy: Juan Sanz Garcı́a, Éric Brémond, Marco Campetella, Ilaria Ciofini, Carlo Adamo
Opublikowane w: Journal of Chemical Theory and Computation, Numer 15/5, 2019, Strona(/y) 2944-2953, ISSN 1549-9618
Wydawca: 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

Autorzy: Yong Wang, Pascal Pigeon, Siden Top, Juan Sanz García, Claire Troufflard, Ilaria Ciofini, Michael J. McGlinchey, Gérard Jaouen
Opublikowane w: Angewandte Chemie International Edition, Numer 58/25, 2019, Strona(/y) 8421-8425, ISSN 1433-7851
Wydawca: 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

Autorzy: Johannes Karges, Franz Heinemann, Federica Maschietto, Malay Patra, Olivier Blacque, Ilaria Ciofini, Bernhard Spingler, Gilles Gasser
Opublikowane w: Bioorganic & Medicinal Chemistry, Numer 27/12, 2019, Strona(/y) 2666-2675, ISSN 0968-0896
Wydawca: 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

Autorzy: Anna Perfetto, Federica Maschietto, Ilaria Ciofini
Opublikowane w: Journal of Photochemistry and Photobiology A: Chemistry, Numer 383, 2019, Strona(/y) 111978, ISSN 1010-6030
Wydawca: 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

Autorzy: Alistar Ottochian, Carmela Morgillo, Ilaria Ciofini, Michael J. Frisch, Giovanni Scalmani, Carlo Adamo
Opublikowane w: Journal of Computational Chemistry, Numer 41/13, 2020, Strona(/y) 1242-1251, ISSN 0192-8651
Wydawca: 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

Autorzy: Yoann Farré, Federica Maschietto, Jens Föhlinger, Mike Wykes, Aurélien Planchat, Yann Pellegrin, Errol Blart, Ilaria Ciofini, Leif Hammarström, Fabrice Odobel
Opublikowane w: ChemSusChem, Numer 13/7, 2020, Strona(/y) 1844-1855, ISSN 1864-5631
Wydawca: Wiley - V C H Verlag GmbbH & Co.
DOI: 10.1002/cssc.201903182

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

Autorzy: 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
Opublikowane w: Journal of the American Chemical Society, Numer 142/11, 2020, Strona(/y) 5162-5176, ISSN 0002-7863
Wydawca: American Chemical Society
DOI: 10.1021/jacs.9b12762

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

Autorzy: 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
Opublikowane w: Journal of the American Chemical Society, Numer 142/13, 2020, Strona(/y) 6066-6084, ISSN 0002-7863
Wydawca: American Chemical Society
DOI: 10.1021/jacs.9b12464

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

Autorzy: Marika Savarese, Éric Brémond, Ilaria Ciofini, Carlo Adamo
Opublikowane w: Journal of Chemical Theory and Computation, Numer 16/6, 2020, Strona(/y) 3567-3577, ISSN 1549-9618
Wydawca: 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

Autorzy: Umberto Raucci, Maria Gabriella Chiariello, Federico Coppola, Fulvio Perrella, Marika Savarese, Ilaria Ciofini, Nadia Rega
Opublikowane w: Journal of Computational Chemistry, Numer 41/20, 2020, Strona(/y) 1835-1841, ISSN 0192-8651
Wydawca: John Wiley & Sons Inc.
DOI: 10.1002/jcc.26224

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

Autorzy: 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
Opublikowane w: Journal of the American Chemical Society, Numer 142/14, 2020, Strona(/y) 6578-6587, ISSN 0002-7863
Wydawca: American Chemical Society
DOI: 10.1021/jacs.9b13620

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

Autorzy: Léon Huet, Anna Perfetto, Francesco Muniz-Miranda, Marco Campetella, Carlo Adamo, Ilaria Ciofini
Opublikowane w: Journal of Chemical Theory and Computation, 2020, ISSN 1549-9618
Wydawca: American Chemical Society

Theoretical insights on acceptor–donor dyads for organic photovoltaics

Autorzy: Michele Turelli, Domenico Alberga, Gianluca Lattanzi, Ilaria Ciofini, Carlo Adamo
Opublikowane w: Physical Chemistry Chemical Physics, Numer 22/46, 2020, Strona(/y) 27413-27424, ISSN 1463-9076
Wydawca: Royal Society of Chemistry
DOI: 10.1039/d0cp03038d

Modeling the Electron Transfer Chain in an Artificial Photosynthetic Machine

Autorzy: Umberto Raucci, Marika Savarese, Carlo Adamo, Ilaria Ciofini, Nadia Rega
Opublikowane w: The Journal of Physical Chemistry Letters, Numer 11/22, 2020, Strona(/y) 9738-9744, ISSN 1948-7185
Wydawca: American Chemical Society
DOI: 10.1021/acs.jpclett.0c02766

Mechanochromic LLDPE Films Doped with NIR Reflective Paliogen Black

Autorzy: Cosimo Micheletti, Pierpaolo Minei, Marco Carlotti, Virgilio Mattoli, Francesco Muniz‐Miranda, Anna Perfetto, Ilaria Ciofini, Carlo Adamo, Giacomo Ruggeri, Andrea Pucci
Opublikowane w: Macromolecular Rapid Communications, Numer 42/1, 2021, Strona(/y) 2000426, ISSN 1022-1336
Wydawca: John Wiley & Sons Ltd.
DOI: 10.1002/marc.202000426

Wyszukiwanie danych OpenAIRE...

Publikacje

Udostępnij tę stronę

Pobierz