Ilaria Ciofini (I Ciofini)

Scopus Author ID ORCID

Publication Activity (10 Years)

Years Active: 2017-2024
Publications (10 Years): 50

Top Venues

Journal of computational chemistry

The journal of physical chemistry. A

Journal of chemical theory and computation

Chemistry (Weinheim an der Bergstrasse, Germany)

CNRS Délégation Paris B

This page only lists publications with an associated author ORCID identifier.

Affiliation History

CNRS Délégation Paris B Oct 01 2010

France

Research Director (DR2)

Publications

Feven-Alemu Korsaye, Fulvio Perrella, Alessio Petrone, Carlo Adamo, Nadia Rega, Ilaria Ciofini
Monitoring Density Redistribution at the Excited State in a Dual Emitting Molecule: An Analysis Based on Real-Time Density Functional Theory and Density Descriptors. The journal of physical chemistry. A (2024)
Hanwei Li, Maryam Mansoori Kermani, Alistar Ottochian, Orlando Crescenzi, Benjamin G Janesko, Donald G Truhlar, Giovanni Scalmani, Michael J Frisch, Ilaria Ciofini, Carlo Adamo
Modeling Multi-Step Organic Reactions: Can Density Functional Theory Deliver Misleading Chemistry? Journal of the American Chemical Society (2024)
Aurore E F Denjean, Jordan Rio, Ilaria Ciofini, Marie-Eve L Perrin, Pierre-Adrien Payard
Computed versus experimental energy barriers in solution: Influence of the type of the density functional approximation. Journal of computational chemistry (2024)
Hanwei Li, Maryam Mansoori Kermani, Alistar Ottochian, Orlando Crescenzi, Benjamin G Janesko, Donald G Truhlar, Giovanni Scalmani, Michael J Frisch, Ilaria Ciofini, Carlo Adamo
Modeling Multi-Step Organic Reactions: Can Density Functional Theory Deliver Misleading Chemistry? Journal of the American Chemical Society 146 (10) (2024)
Éric Brémond, Ilaria Ciofini, Frédéric Labat, Vincent Tognetti
Preface of Carlo Adamo's virtual special issue. Journal of computational chemistry (2024)
Aurore E F Denjean, Jordan Rio, Ilaria Ciofini, Marie-Eve L Perrin, Pierre-Adrien Payard
Computed versus experimental energy barriers in solution: Influence of the type of the density functional approximation. Journal of computational chemistry 45 (27) (2024)
Éric Brémond, Ilaria Ciofini, Frédéric Labat, Vincent Tognetti
Preface of Carlo Adamo's virtual special issue. Journal of computational chemistry 45 (25) (2024)
Feven-Alemu Korsaye, Fulvio Perrella, Alessio Petrone, Carlo Adamo, Nadia Rega, Ilaria Ciofini
Monitoring Density Redistribution at the Excited State in a Dual Emitting Molecule: An Analysis Based on Real-Time Density Functional Theory and Density Descriptors. The journal of physical chemistry. A 128 (21) (2024)
Giacomo Fanciullo, Carlo Adamo, Ivan Rivalta, Ilaria Ciofini
Optimal-tuning of range-separated density functionals to describe the optical and photophysical properties of rhodamine B dimers. Physical chemistry chemical physics : PCCP (2024)
Maryam Mansoori Kermani, Hanwei Li, Alistar Ottochian, Orlando Crescenzi, Benjamin G Janesko, Giovanni Scalmani, Michael J Frisch, Ilaria Ciofini, Carlo Adamo, Donald G Truhlar
Barrier Heights for Diels-Alder Transition States Leading to Pentacyclic Adducts: A Benchmark Study of Crowded, Strained Transition States of Large Molecules. The journal of physical chemistry letters (2023)
Lorenzo Briccolani-Bandini, Éric Brémond, Marco Pagliai, Gianni Cardini, Ilaria Ciofini, Carlo Adamo
Concerted versus stepwise proton transfer reactions in the [2, 2'-bipyridyl]-3-3'-diol molecule: A static and dynamic ab-initio investigation. Journal of computational chemistry (2023)
Michele Turelli, Ilaria Ciofini, Qinfan Wang, Alistar Ottochian, Frédéric Labat, Carlo Adamo
Organic compounds for solid state luminescence enhancement/aggregation induced emission: a theoretical perspective. Physical chemistry chemical physics : PCCP (2023)
Silvia Di Grande, Ilaria Ciofini, Carlo Adamo, Marco Pagliai, Gianni Cardini
Absorption Spectra of Flexible Fluorescent Probes by a Combined Computational Approach: Molecular Dynamics Simulations and Time-Dependent Density Functional Theory. The journal of physical chemistry. A 126 (47) (2022)
Andrew M Wibowo-Teale, Trygve Helgaker, Andreas Savin, Carlo Adamo, Bálint Aradi, Alexei V Arbuznikov, Paul W Ayers, Evert Jan Baerends, Vincenzo Barone, Patrizia Calaminici, Eric Cancès, Emily A Carter, Pratim Kumar Chattaraj, Henry Chermette, Ilaria Ciofini, T Daniel Crawford, Frank de Proft, John F Dobson, Claudia Draxl, Thomas Frauenheim, Emmanuel Fromager, Patricio Fuentealba, Soumen Ghosh, Giulia Galli, Jiali Gao, Paul Geerlings, Nikitas I Gidopoulos, Peter M W Gill, Paola Gori-Giorgi, Andreas Görling, Timothy Gould, Stefan Grimme, Oleg V Gritsenko, Hans Jørgen Aagaard Jensen, Erin R Johnson, Robert O Jones, Martin Kaupp, Andreas M Köster, Leeor Kronik, Anna I Krylov, Simen Kvaal, Andre Laestadius, Mel Levy, Mathieu Lewin, Shubin Liu, Pierre-François Loos, Neepa T Maitra, Frank Neese, John P Perdew, Katarzyna Pernal, Pascal Pernot, Piotr Piecuch, Elisa Rebolini, Lucia Reining, Pina Romaniello, Adrienn Ruzsinszky, Dennis R Salahub, Matthias Scheffler, Peter Schwerdtfeger, Viktor N Staroverov, Jianwei Sun, Erik I Tellgren, David J Tozer, Samuel B Trickey, Carsten A Ullrich, Alberto Vela, Giovanni Vignale, Tomasz Adam Wesołowski, Xin Xu, Weitao Yang
DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science. Physical chemistry chemical physics : PCCP 24 (47) (2022)
Davide Luise, Massimo Christian D'Alterio, Giovanni Talarico, Ilaria Ciofini, Frédéric Labat
Modeling the spectral properties of poly(x-phenylenediamine) conducting polymers using a combined TD-DFT and electrostatic embedding approach. Journal of computational chemistry 43 (30) (2022)
Éric Brémond, Marika Savarese, Nadia Rega, Ilaria Ciofini, Carlo Adamo
Free Energy Profiles of Proton Transfer Reactions: Density Functional Benchmark from Biased Ab Initio Dynamics. Journal of chemical theory and computation 18 (3) (2022)
Feven Alemu Korsaye, Aurélien de la Lande, Ilaria Ciofini
Following the density evolution using real time density functional theory and density based indexes: Application to model push-pull molecules. Journal of computational chemistry 43 (22) (2022)
Bernardino Tirri, Gloria Mazzone, Alistar Ottochian, Jerôme Gomar, Umberto Raucci, Carlo Adamo, Ilaria Ciofini
A combined Monte Carlo/DFT approach to simulate UV-vis spectra of molecules and aggregates: Merocyanine dyes as a case study. Journal of computational chemistry 42 (15) (2021)
Romain Sallio, Pierre-Adrien Payard, Paweł Pakulski, Iryna Diachenko, Indira Fabre, Sabine Berteina-Raboin, Cyril Colas, Ilaria Ciofini, Laurence Grimaud, Isabelle Gillaizeau
Copper-catalyzed transformation of alkyl nitriles to N -arylacetamide using diaryliodonium salts. RSC advances 11 (26) (2021)
Éric Brémond, Alistar Ottochian, Ángel José Pérez-Jiménez, Ilaria Ciofini, Giovanni Scalmani, Michael J Frisch, Juan Carlos Sancho-García, Carlo Adamo
Assessing challenging intra- and inter-molecular charge-transfer excitations energies with double-hybrid density functionals. Journal of computational chemistry 42 (14) (2021)
Federica Maschietto, Marco Campetella, Juan Sanz García, Carlo Adamo, Ilaria Ciofini
Chasing unphysical TD-DFT excited states in transition metal complexes with a simple diagnostic tool. The Journal of chemical physics 154 (20) (2021)
Yongxiang Zheng, Baptiste Moegle, Santanu Ghosh, Anna Perfetto, Davide Luise, Ilaria Ciofini, Laurence Miesch
Copper-Catalyzed Synthesis of Terminal vs. Fluorine-Substituted N-Allenamides via Addition of Diazo Compounds to Terminal Ynamides. Chemistry (Weinheim an der Bergstrasse, Germany) (2021)
Davide Luise, Liam Wilbraham, Frédéric Labat, Ilaria Ciofini
Modeling UV-Vis spectra of low dimensional materials using electrostatic embedding: The case of CdSe. Journal of computational chemistry 42 (17) (2021)
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
Electron Storage System Based on a Two-Way Inversion of Redox Potentials. Journal of the American Chemical Society 142 (11) (2020)
Marika Savarese, Éric Brémond, Ilaria Ciofini, Carlo Adamo
Electron Spin Densities and Density Functional Approximations: Open-Shell Polycyclic Aromatic Hydrocarbons as Case Study. Journal of chemical theory and computation 16 (6) (2020)
Umberto Raucci, Marika Savarese, Carlo Adamo, Ilaria Ciofini, Nadia Rega
Modeling the Electron Transfer Chain in an Artificial Photosynthetic Machine. The journal of physical chemistry letters 11 (22) (2020)
Jun Su, Tao Zhu, Thierry Pauporté, Ilaria Ciofini, Frédéric Labat
Improving the heterointerface in hybrid organic-inorganic perovskite solar cells by surface engineering: Insights from periodic hybrid density functional theory calculations. Journal of computational chemistry 41 (19) (2020)
Bao Yu, Anna Perfetto, Luca Allievi, Sabrina Dhambri, Marie-Noelle Rager, Mohamed Selkti, Ilaria Ciofini, Marie-Isabelle Lannou, Geoffroy Sorin
Silver(I) Oxide-/DBU-Promoted Synthesis of Dihydrofuran Units through Allenyl Silver Formation. Chemistry (Weinheim an der Bergstrasse, Germany) 26 (72) (2020)
Léon Huet, Anna Perfetto, Francesco Muniz-Miranda, Marco Campetella, Carlo Adamo, Ilaria Ciofini
General Density-Based Index to Analyze Charge Transfer Phenomena: From Models to Butterfly Molecules. Journal of chemical theory and computation 16 (7) (2020)
Johannes Karges, Shi Kuang, Federica Maschietto, Olivier Blacque, Ilaria Ciofini, Hui Chao, Gilles Gasser
Rationally designed ruthenium complexes for 1- and 2-photon photodynamic therapy. Nature communications 11 (1) (2020)
Juan Sanz García, Martial Boggio-Pasqua, Ilaria Ciofini, Marco Campetella
Excited state tracking during the relaxation of coordination compounds. Journal of computational chemistry 40 (14) (2019)
Juan Sanz Garcı A, Éric Brémond, Marco Campetella, Ilaria Ciofini, Carlo Adamo
Small Basis Set Allowing the Recovery of Dispersion Interactions with Double-Hybrid Functionals. Journal of chemical theory and computation 15 (5) (2019)
Éric Brémond, Ilaria Ciofini, Juan Carlos Sancho-García, Carlo Adamo
Double-Hybrid Functionals and Tailored Basis Set: Fullerene (C60) Dimer and Isomers as Test Cases. The journal of physical chemistry. A 123 (46) (2019)
Tao Zhu, Jun Su, Frédéric Labat, Ilaria Ciofini, Thierry Pauporté
Interfacial Engineering through Chloride-Functionalized Self-Assembled Monolayers for High-Performance Perovskite Solar Cells. ACS applied materials & interfaces 12 (1) (2019)
Yong Wang, Pascal Pigeon, Siden Top, Juan Sanz García, Claire Troufflard, Ilaria Ciofini, Michael J McGlinchey, Gérard Jaouen
Atypical Lone Pair-π Interaction with Quinone Methides in a Series of Imido-Ferrociphenol Anticancer Drug Candidates. Angewandte Chemie (International ed. in English) 58 (25) (2019)
Luca Alessandro Perego, Pierre-Adrien Payard, Baptiste Haddou, Ilaria Ciofini, Laurence Grimaud
Evidence for a Cooperative Mechanism Involving Two Palladium(0) Centers in the Oxidative Addition of Iodoarenes. Chemistry (Weinheim an der Bergstrasse, Germany) 24 (9) (2018)
Alexandra Szemjonov, Thierry Pauporté, Sandrine Ithurria Ithurria, Benoit Dubertret, Ilaria Ciofini, Frédéric Labat
Combined Computational and Experimental Study of CdSeS/ZnS Nanoplatelets: Structural, Vibrational, and Electronic Aspects of Core-Shell Interface Formation. Langmuir : the ACS journal of surfaces and colloids 34 (46) (2018)
Jingjing Yan, Liam Wilbraham, Prem N Basa, Mischa Schüttel, John C MacDonald, Ilaria Ciofini, François-Xavier Coudert, Shawn C Burdette
Emissive Azobenzenes Delivered on a Silver Coordination Polymer. Inorganic chemistry 57 (23) (2018)
Liam Wilbraham, Carlo Adamo, Ilaria Ciofini
Communication: Evaluating non-empirical double hybrid functionals for spin-state energetics in transition-metal complexes. The Journal of chemical physics 148 (4) (2018)
Liam Wilbraham, Marine Louis, Domenico Alberga, Arnaud Brosseau, Régis Guillot, Fuyuki Ito, Frédéric Labat, Rémi Métivier, Clémence Allain, Ilaria Ciofini
Revealing the Origins of Mechanically Induced Fluorescence Changes in Organic Molecular Crystals. Advanced materials (Deerfield Beach, Fla.) 30 (28) (2018)
Federica Maschietto, Juan Sanz García, Marco Campetella, Ilaria Ciofini
Using density based indexes to characterize excited states evolution. Journal of computational chemistry 40 (4) (2018)
Federica Maschietto, Marco Campetella, Michael J Frisch, Giovanni Scalmani, Carlo Adamo, Ilaria Ciofini
How are the charge transfer descriptors affected by the quality of the underpinning electronic density? Journal of computational chemistry 39 (12) (2018)
Juan Sanz García, Federica Maschietto, Marco Campetella, Ilaria Ciofini
Using Density Based Indexes and Wave Function Methods for the Description of Excited States: Excited State Proton Transfer Reactions as a Test Case. The journal of physical chemistry. A 122 (1) (2018)
Marika Savarese, Ciro Achille Guido, Éric Brémond, Ilaria Ciofini, Carlo Adamo
Metrics for Molecular Electronic Excitations: A Comparison between Orbital- and Density-Based Descriptors. The journal of physical chemistry. A 121 (40) (2017)
Marco Campetella, Federica Maschietto, Mike J Frisch, Giovanni Scalmani, Ilaria Ciofini, Carlo Adamo
Charge transfer excitations in TDDFT: A ghost-hunter index. Journal of computational chemistry 38 (25) (2017)
Liam Wilbraham, Pragya Verma, Donald G Truhlar, Soumen Ghosh, Ilaria Ciofini
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. The journal of physical chemistry letters 8 (9) (2017)
Stefania Di Tommaso, Diane Bousquet, Delphine Moulin, Frédéric Baltenneck, Priscilla Riva, Hervé David, Aziz Fadli, Jérôme Gomar, Ilaria Ciofini, Carlo Adamo
Theoretical approaches for predicting the color of rigid dyes in solution. Journal of computational chemistry 38 (13) (2017)
Frédéric Beltran, Indira Fabre, Ilaria Ciofini, Laurence Miesch
Direct Spirocyclization from Keto-sulfonamides: An Approach to Azaspiro Compounds. Organic letters 19 (19) (2017)
Elodie Rousset, Ilaria Ciofini, Valérie Marvaud, Garry S Hanan
Facile One-Pot Synthesis of Ruthenium(II) Quaterpyridine-Based Photosensitizers for Photocatalyzed Hydrogen Production. Inorganic chemistry 56 (16) (2017)
S Zerdane, Liam Wilbraham, Marco Cammarata, O Iasco, E Rivière, M-L Boillot, Ilaria Ciofini, Eric Collet
Comparison of structural dynamics and coherence of d-d and MLCT light-induced spin state trapping. Chemical science 8 (7) (2017)

Ilaria Ciofini.css-eqlu8i{font-size:small;padding-left:4px;} (I Ciofini)

Publication Activity (10 Years)

Top Topics

Top Venues

Ilaria Ciofini (I Ciofini)