Bioluminescent Nanoluciferase–Furimamide Complex: A Theoretical Study on Different Protonation States von Sahihi, Mehdi, Sanz García, Juan, Navizet, Isabelle

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Optimizing Conical Intersections without Explicit Use of Non-Adiabatic Couplings von Sanz García, Juan, Maskri, Rosa, Mitrushchenkov, Alexander, Joubert-Doriol, Loïc

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Atypical Lone Pair–π Interaction with Quinone Methides in a Series of Imido‐Ferrociphenol Anticancer Drug Candidates von Wang, Yong, Pigeon, Pascal, Top, Siden, Sanz García, Juan, Troufflard, Claire, Ciofini, Ilaria, McGlinchey, Michael J., Jaouen, Gérard

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Following the evolution of excited states along photochemical reaction pathways von Campetella, Marco, Sanz García, Juan

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Using density based indexes to characterize excited states evolution von Maschietto, Federica, Sanz García, Juan, Campetella, Marco, Ciofini, Ilaria

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Using Density Based Indexes and Wave Function Methods for the Description of Excited States: Excited State Proton Transfer Reactions as a Test Case von Sanz García, Juan, Maschietto, Federica, Campetella, Marco, Ciofini, Ilaria

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Excited state tracking during the relaxation of coordination compounds von Sanz García, Juan, Boggio‐Pasqua, Martial, Ciofini, Ilaria, Campetella, Marco

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Is photoisomerization required for NO photorelease in ruthenium nitrosyl complexes? von García, Juan Sanz, Alary, Fabienne, Boggio-Pasqua, Martial, Dixon, Isabelle M., Heully, Jean-Louis

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Unravelling the Role of Uncommon Hydrogen Bonds in Cyclodextrin Ferrociphenol Supramolecular Complexes: A Computational Modelling and Experimental Study von Pigeon, Pascal, Najlaoui, Feten, McGlinchey, Michael James, Sanz García, Juan, Jaouen, Gérard, Gibaud, Stéphane

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Aggregation‐Induced Emission: A Challenge for Computational Chemistry Taking TPA‐BMO as an Example von Thieulloy, Laure, Le Bras, Laura, Zumer, Benoît, Sanz García, Juan, Lemarchand, Claire, Pineau, Nicolas, Adamo, Carlo, Perrier, Aurélie

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A Theoretical Study of the N to O Linkage Photoisomerization Efficiency in a Series of Ruthenium Mononitrosyl Complexes von García, Juan Sanz, Talotta, Francesco, Alary, Fabienne, Dixon, Isabelle M, Heully, Jean-Louis, Boggio-Pasqua, Martial

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Enantiomerization Pathway and Atropochiral Stability of the BINAP Ligand: A Density Functional Theory Study von Sanz García, Juan, Lepetit, Christine, Canac, Yves, Chauvin, Remi, Boggio-Pasqua, Martial

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Establishing the Two-Photon Linkage Isomerization Mechanism in the Nitrosyl Complex trans-[RuCl(NO)(py)4]2+ by DFT and TDDFT von Sanz García, Juan, Alary, Fabienne, Boggio-Pasqua, Martial, Dixon, Isabelle M, Malfant, Isabelle, Heully, Jean-Louis

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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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Small Basis Set Allowing the Recovery of Dispersion Interactions with Double-Hybrid Functionals von Garcı́a, Juan Sanz, Brémond, Éric, Campetella, Marco, Ciofini, Ilaria, Adamo, Carlo

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Inhibition of Cathepsin B by Ferrocenyl Indenes Highlights a new Pharmacological Facet of Ferrocifens von Sanz Garcia, Juan, Gaschard, Marie, Navizet, Isabelle, Sahihi, Mehdi, Top, Siden, Wang, Yong, Pigeon, Pascal, Vessières, Anne, Salmain, Michèle, Jaouen, Gérard

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Development of a Radical Silylzincation of (Het)Aryl‐Substituted Alkynes and Computational Insights into the Origin of the trans‐Stereoselectivity von Romain, Elise, Vega‐Hernández, Karen, Guégan, Frédéric, Sanz García, Juan, Fopp, Carolin, Chemla, Fabrice, Ferreira, Franck, Gerard, Hélène, Jackowski, Olivier, Halbert, Stéphanie, Oestreich, Martin, Perez‐Luna, Alejandro

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Structural, photoluminescent properties and Judd-Ofelt analysis of Eu3+-activated CaF2 nanocubes von Cantelar, Eugenio, Sanz-García, Juan Antonio, Sanz-Martín, Adrián, Muñoz Santiuste, Juan Enrique, Cussó, Fernando

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Computational Analysis of the Nature and Strength of the Supramolecular Contacts Involved in the Binding of Chloride Anions by Imidazolium-Based Cyclic Receptors von García, Juan Sanz, Rodríguez, Laura, Gamez, Patrick, Robertazzi, Arturo

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Dual luminescent nano-thermometry based on the selective excitation of optical centers in CaF2:Er3+ nanoparticles von Sanz-García, Juan Antonio, Lifante-Pedrola, Ginés, Santiuste, Juan Enrique Muñoz, Cantelar, Eugenio

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