Search Results - "Sanz García, Juan"

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

“…Luminescence of furimamide is 150 times brighter than oxidized luciferins in firefly and renilla luciferase. However, we do not have a clear understanding of…”
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Optimizing Conical Intersections without Explicit Use of Non-Adiabatic Couplings by Sanz García, Juan, Maskri, Rosa, Mitrushchenkov, Alexander, Joubert-Doriol, Loïc

“…We present two alternative methods for optimizing minimum energy conical intersection (MECI) molecular geometries without knowledge of the derivative coupling…”
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Atypical Lone Pair–π Interaction with Quinone Methides in a Series of Imido‐Ferrociphenol Anticancer Drug Candidates by Wang, Yong, Pigeon, Pascal, Top, Siden, Sanz García, Juan, Troufflard, Claire, Ciofini, Ilaria, McGlinchey, Michael J., Jaouen, Gérard

“…Ferrociphenols, especially those possessing a heterocycle at the terminus of an aliphatic chain, display strong anticancer activity through a novel redox…”
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Following the evolution of excited states along photochemical reaction pathways by Campetella, Marco, Sanz García, Juan

“…Analyzing the behavior of potential energy surfaces (PESs) of diabatic excited states (ESs) becomes of crucial importance for a complete understanding of…”
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Using density based indexes to characterize excited states evolution by Maschietto, Federica, Sanz García, Juan, Campetella, Marco, Ciofini, Ilaria

“…With the aim of offering new computational tools helping in the description of photochemical reactions and phenomena occurring at the excited state, we present…”
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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 by Sanz García, Juan, Maschietto, Federica, Campetella, Marco, Ciofini, Ilaria

“…To provide tools to interpret photochemical reactions, in this paper we demonstrate how a recently developed density-based index (D CT), up to now used in…”
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Excited state tracking during the relaxation of coordination compounds by Sanz García, Juan, Boggio‐Pasqua, Martial, Ciofini, Ilaria, Campetella, Marco

“…The ability to locate minima on electronic excited states (ESs) potential energy surfaces both in the case of bright and dark states is crucial for a full…”
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Is photoisomerization required for NO photorelease in ruthenium nitrosyl complexes? by García, Juan Sanz, Alary, Fabienne, Boggio-Pasqua, Martial, Dixon, Isabelle M., Heully, Jean-Louis

“…The factors that explain the competition between intramolecular NO linkage photoisomerization and NO photorelease in five ruthenium nitrosyl complexes were…”
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Unravelling the Role of Uncommon Hydrogen Bonds in Cyclodextrin Ferrociphenol Supramolecular Complexes: A Computational Modelling and Experimental Study by Pigeon, Pascal, Najlaoui, Feten, McGlinchey, Michael James, Sanz García, Juan, Jaouen, Gérard, Gibaud, Stéphane

“…We sought to determine the cyclodextrins (CDs) best suited to solubilize a patented succinimido-ferrocidiphenol (SuccFerr), a compound from the ferrociphenol…”
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Aggregation‐Induced Emission: A Challenge for Computational Chemistry Taking TPA‐BMO as an Example by Thieulloy, Laure, Le Bras, Laura, Zumer, Benoît, Sanz García, Juan, Lemarchand, Claire, Pineau, Nicolas, Adamo, Carlo, Perrier, Aurélie

“…A multi‐environment computational approach is proposed to study the modulation of the emission behavior of the triphenylamine…”
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A Theoretical Study of the N to O Linkage Photoisomerization Efficiency in a Series of Ruthenium Mononitrosyl Complexes by García, Juan Sanz, Talotta, Francesco, Alary, Fabienne, Dixon, Isabelle M, Heully, Jean-Louis, Boggio-Pasqua, Martial

“…Ruthenium nitrosyl complexes are fascinating versatile photoactive molecules that can either undergo NO linkage photoisomerization or NO photorelease. The…”
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Enantiomerization Pathway and Atropochiral Stability of the BINAP Ligand: A Density Functional Theory Study by Sanz García, Juan, Lepetit, Christine, Canac, Yves, Chauvin, Remi, Boggio-Pasqua, Martial

“…A theoretical study of the enantiomerization pathway of BINAP, the paradigm of atropochiral ligands in asymmetric organometallic catalysis, is reported…”
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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 by Sanz García, Juan, Alary, Fabienne, Boggio-Pasqua, Martial, Dixon, Isabelle M, Malfant, Isabelle, Heully, Jean-Louis

“…The density functional theory calculations presented in this work allow the first rationalization of the full linkage photoisomerization mechanism of…”
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Inhibition of Cathepsin B by Ferrocenyl Indenes Highlights a new Pharmacological Facet of Ferrocifens by Sanz Garcia, Juan, Gaschard, Marie, Navizet, Isabelle, Sahihi, Mehdi, Top, Siden, Wang, Yong, Pigeon, Pascal, Vessières, Anne, Salmain, Michèle, Jaouen, Gérard

“…The family of ferrocifens initially built up from the anti‐oestrogen tamoxifen shows a broad antitumor activity both in vitro and in vivo. Their mechanism of…”
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Small Basis Set Allowing the Recovery of Dispersion Interactions with Double-Hybrid Functionals by Garcı́a, Juan Sanz, Brémond, Éric, Campetella, Marco, Ciofini, Ilaria, Adamo, Carlo

“…Taking advantage of the compensation between Basis Set Superposition Error and Basis Set Incompleteness Error, a new basis is developed to improve the…”
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Development of a Radical Silylzincation of (Het)Aryl‐Substituted Alkynes and Computational Insights into the Origin of the trans‐Stereoselectivity by 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

“…Aryl‐ and hetaryl‐substituted acetylenes undergo regio‐ and stereoselective silylzincation by reaction with [(Me3Si)3Si]2Zn in the presence of Et2Zn (10–110…”
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LiNbO3: Yb3+/Er3+/Tm3+— power driven green to blue tunability by Marín-Dobrincic, Martina, Antonio Sanz-García, Juan, Cantelar, Eugenio, Cusso, Fernando

“…Triple-doped (Yb3+/Er3+/Tm3+) lithium niobate single crystals have been grown by the Czochralski method. Under selective Yb3+ excitation at 920nm, bright…”
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Atypical Lone Pair–π Interaction with Quinone Methides in a Series of Imido‐Ferrociphenol Anticancer Drug Candidates by Wang, Yong, Pigeon, Pascal, Top, Siden, Sanz García, Juan, Troufflard, Claire, Ciofini, Ilaria, McGlinchey, Michael J., Jaouen, Gérard

“…Ferrociphenols, especially those possessing a heterocycle at the terminus of an aliphatic chain, display strong anticancer activity through a novel redox…”
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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 by García, Juan Sanz, Rodríguez, Laura, Gamez, Patrick, Robertazzi, Arturo

“…The supramolecular bonding contacts driving the recognition of chloride ions by macrocyclic imidazolium-based receptors have been investigated by density…”
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Structural, photoluminescent properties and Judd-Ofelt analysis of Eu3+-activated CaF2 nanocubes by Cantelar, Eugenio, Sanz-García, Juan Antonio, Sanz-Martín, Adrián, Muñoz Santiuste, Juan Enrique, Cussó, Fernando

“…Eu3+-doped CaF2 nanocubes with variable europium concentration, [Eu3+] = 0, 0.6, 1.3, 1.7, 2.2 and 5.4 mol%, have been synthesized by a direct precipitation…”
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