Rationally designed ruthenium complexes for 1- and 2-photon photodynamic therapy von Karges, Johannes, Kuang, Shi, Maschietto, Federica, Blacque, Olivier, Ciofini, Ilaria, Chao, Hui, Gasser, Gilles

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A Qualitative Index of Spatial Extent in Charge-Transfer Excitations von Le Bahers, Tangui, Adamo, Carlo, Ciofini, Ilaria

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Communication: Evaluating non-empirical double hybrid functionals for spin-state energetics in transition-metal complexes von Wilbraham, Liam, Adamo, Carlo, Ciofini, Ilaria

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Chasing unphysical TD-DFT excited states in transition metal complexes with a simple diagnostic tool von Maschietto, Federica, Campetella, Marco, Sanz García, Juan, Adamo, Carlo, Ciofini, Ilaria

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What is the best atomic charge model to describe through-space charge-transfer excitations? von JACQUEMIN, Denis, LE BAHERS, Tangui, ADAMO, Carlo, CIOFINI, Ilaria

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Through-Space Charge Transfer in Rod-Like Molecules: Lessons from Theory von Ciofini, Ilaria, Le Bahers, Tangui, Adamo, Carlo, Odobel, Fabrice, Jacquemin, Denis

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An electron density based analysis to establish the electronic adiabaticity of proton coupled electron transfer reactions von Raucci, Umberto, Chiariello, Maria Gabriella, Coppola, Federico, Perrella, Fulvio, Savarese, Marika, Ciofini, Ilaria, Rega, Nadia

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Evaluating push―pull dye efficiency using TD-DFT and charge transfer indices von GARCIA, Gregorio, ADAMO, Carlo, CIOFINI, Ilaria

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Revealing the Origins of Mechanically Induced Fluorescence Changes in Organic Molecular Crystals von Wilbraham, Liam, Louis, Marine, Alberga, Domenico, Brosseau, Arnaud, Guillot, Régis, Ito, Fuyuki, Labat, Frédéric, Métivier, Rémi, Allain, Clémence, Ciofini, Ilaria

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Understanding and simulating mechanochromism in dye-dispersed polymer blends: from atomistic insights to macroscopic properties von Wang, Qinfan, Ottochian, Alistar, Turelli, Michele, Pucci, Andrea, Ciofini, Ilaria, Adamo, Carlo

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TD-DFT Performance for the Visible Absorption Spectra of Organic Dyes:  Conventional versus Long-Range Hybrids von Jacquemin, Denis, Perpète, Eric A, Scuseria, Gustavo E, Ciofini, Ilaria, Adamo, Carlo

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Mechanism of the Palladium-Catalyzed Homocoupling of Arylboronic Acids:  Key Involvement of a Palladium Peroxo Complex von Adamo, Carlo, Amatore, Christian, Ciofini, Ilaria, Jutand, Anny, Lakmini, Hakim

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Assessment of Functionals for TD-DFT Calculations of Singlet−Triplet Transitions von Jacquemin, Denis, Perpète, Eric A, Ciofini, Ilaria, Adamo, Carlo

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Charge transfer excitations in TDDFT: A ghost‐hunter index von Campetella, Marco, Maschietto, Federica, Frisch, Mike J., Scalmani, Giovanni, Ciofini, Ilaria, Adamo, Carlo

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Understanding Aggregation-Induced Emission in Molecular Crystals: Insights from Theory von Presti, Davide, Wilbraham, Liam, Targa, Cecilia, Labat, Frédéric, Pedone, Alfonso, Menziani, Maria Cristina, Ciofini, Ilaria, Adamo, Carlo

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Direct Spirocyclization from Keto-sulfonamides: An Approach to Azaspiro Compounds von Beltran, Frédéric, Fabre, Indira, Ciofini, Ilaria, Miesch, Laurence

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On the Performances of the M06 Family of Density Functionals for Electronic Excitation Energies von Jacquemin, Denis, Perpète, Eric A., Ciofini, Ilaria, Adamo, Carlo, Valero, Rosendo, Zhao, Yan, Truhlar, Donald G.

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Morphological and charge transport properties of amorphous and crystalline P3HT and PBTTT: insights from theory von Alberga, Domenico, Perrier, Aurélie, Ciofini, Ilaria, Mangiatordi, Giuseppe Felice, Lattanzi, Gianluca, Adamo, Carlo

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Low-Temperature Solution Synthesis of Au-Modified ZnO Nanowires for Highly Efficient Hydrogen Nanosensors von Lupan, Oleg, Postica, Vasile, Wolff, Niklas, Su, Jun, Labat, Frédéric, Ciofini, Ilaria, Cavers, Heather, Adelung, Rainer, Polonskyi, Oleksandr, Faupel, Franz, Kienle, Lorenz, Viana, Bruno, Pauporté, Thierry

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Contribution to the Mechanism of Copper-Catalyzed C–N and C–O Bond Formation von Lefèvre, Guillaume, Franc, Grégory, Tlili, Anis, Adamo, Carlo, Taillefer, Marc, Ciofini, Ilaria, Jutand, Anny

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