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Toward Reliable DFT Investigations of Mn-Porphyrins through CASPT2/DFT Comparison

 Mikaël Kepenekian , Adrian Calborean , Valentina Vetere , Boris Le Guennic , Vincent Robert , et al.
Journal of Chemical Theory and Computation, 2011, 7 (11), pp.3532 - 3539. ⟨10.1021/ct2004066⟩
Article dans une revue hal-01889605v1
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Dysprosium(III) compounds assembled via a versatile ligand incorporating salicylic hydrazide and 8-hydroxyquinolin units: syntheses, structures and magnetic properties

 Li Zhang , Vincent Montigaud , Boris Le Guennic , Peng Zhang , Jinkui Tang
Dalton Transactions, 2021, 50 (27), pp.9457-9466. ⟨10.1039/d1dt01525g⟩
Article dans une revue hal-03281450v1
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Magnetic hysteresis and large coercivity in bisbenzimidazole radical-bridged dilanthanide complexes

 Florian Benner , Léo La Droitte , Olivier Cador , Boris Le Guennic , Selvan Demir
Chemical Science, 2023, 14, pp.5577-5592. ⟨10.1039/d3sc01562a⟩
Article dans une revue hal-04137851v1
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Slow Relaxation of the Magnetization in Bis-Decorated Chiral Helicene-Based Coordination Complexes of Lanthanides

 Jessica Flores Gonzalez , Vincent Montigaud , Nidal Saleh , Olivier Cador , Jeanne Crassous , et al.
Magnetochemistry, 2018, 4 (3), pp.39. ⟨10.3390/magnetochemistry4030039⟩
Article dans une revue hal-01902028v1
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Ab Initio Study of Circular Dichroism and Circularly Polarized Luminescence of Spin-Allowed and Spin-Forbidden Transitions: From Organic Ketones to Lanthanide Complexes

 Frédéric Gendron , Barry Moore Ii , Olivier Cador , Fabrice Pointillart , Jochen Autschbach , et al.
Journal of Chemical Theory and Computation, 2019, 15 (7), pp.4140-4155. ⟨10.1021/acs.jctc.9b00286⟩
Article dans une revue hal-02179645v1

Mechanism of Magnetostructural Transitions in Copper-Nitroxide-Based Switchable Molecular Magnets: Insights from ab Initio Quantum Chemistry Calculations

 Julie Jung , Boris Le Guennic , Matvey V. Fedin , Victor I Ovcharenko , Carmen J. Calzado
Inorganic Chemistry, 2015, 54, pp.6891-6899
Article dans une revue hal-01174896v1
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Intramolecular rearrangements guided by adaptive coordination-driven reactions toward highly luminescent polynuclear Cu(i) assemblies

 M. El Sayed Moussa , A.M. Khalil , S. Evariste , H.-L. Wong , V. Delmas , et al.
Inorganic Chemistry Frontiers, 2020, 7 (6), pp.1334-1344. ⟨10.1039/c9qi01595g⟩
Article dans une revue hal-02536595v1
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Doubly phenoxide-bridged binuclear copper(II) complexes with ono tridentate schiff base ligand: Synthesis, structural, magnetic and theoretical studies

 Néstor Novoa , Frederic Justaud , Paul Hamon , Thierry Roisnel , Olivier Cador , et al.
Polyhedron, 2015, 86, pp.81-88. ⟨10.1016/j.poly.2014.05.032⟩
Article dans une revue hal-01067058v1

Influence of the supramolecular architecture on the magnetic properties of a DyIIIsingle-molecule magnet: an ab initio investigation

 Julie Jung , Olivier Cador , Kevin Bernot , Fabrice Pointillart , Javier Luzon , et al.
Beilstein Journal of Nanotechnology, 2014, 5, pp.2267-2274. ⟨10.3762/bjnano.5.236⟩
Article dans une revue hal-01088279v1
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Role of the Templating Heteroatom on Both Structural and Magnetic Properties of POM-Based SIM Lanthanoid Complexes

 Walter Canon-Mancisidor , Gabriela Paredes-Castillo , Patricio Hermosilla-Ibanez , Diego Venegas-Yazigi , Olivier Cador , et al.
European Journal of Inorganic Chemistry, 2021, 2021 (45), pp.4596-4609. ⟨10.1002/ejic.202100670⟩
Article dans une revue hal-03414084v1
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N 3 O 6 versus N 2 O 6 coordinated dysprosium slow magnetic relaxation in a tetrathiafulvalene-based dinuclear complex

 Olivier Galangau , V. Montigaud , J. Flores Gonzalez , B. Lefeuvre , V. Dorcet , et al.
Polyhedron, 2019, 168, pp.28-36. ⟨10.1016/j.poly.2019.04.029⟩
Article dans une revue hal-02161324v1
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Modulation of the magnetic and photophysical properties in 3d-4f and 4f-4f’ heterobimetallic complexes involving a tetrathiafulvalene-based ligand

 Haiet Douib , Jessica Flores Gonzalez , Saskia Speed , Vincent Montigaud , Bertrand Lefeuvre , et al.
Dalton Transactions, 2022, ⟨10.1039/d2dt02375j⟩
Article dans une revue hal-03828868v1

Helicenic Complexes of Lanthanides: Influence of the f-Element on the Intersystem Crossing Efficiency and Competition between Luminescence and Oxygen Sensitization

 Margaux Galland , François Riobé , Jiangkun Ouyang , Nidal Saleh , Fabrice Pointillart , et al.
European Journal of Inorganic Chemistry, 2019, 2019 (1), pp.118-125. ⟨10.1002/ejic.201800922⟩
Article dans une revue hal-01988040v1

Modulating the Photophysical Properties of Azamacrocyclic Europium Complexes with Charge-Transfer Antenna Chromophores

 Adrien Bourdolle , Mustapha Allali , Jean-Christophe Mulatier , Boris Le Guennic , Jurriaan M. Zwier , et al.
Inorganic Chemistry, 2011, 50 (11), pp.4987-4999. ⟨10.1021/ic200227b⟩
Article dans une revue hal-01291957v1
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Influence of the electron donor groups on the optical and electrochemical properties of borondifluoride complexes of curcuminoid derivatives: a joint theoretical and experimental study

 Gabriel Canard , Miguel Ponce-Vargas , Denis Jacquemin , Boris Le Guennic , Abdellah Felouat , et al.
RSC Advances, 2017, 7 (17), pp.10132 - 10142. ⟨10.1039/c6ra25436e⟩
Article dans une revue hal-01779098v1
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Revisiting magnetic exchange couplings in heterodinuclear complexes through the decomposition method in KS-DFT

 Gwenhaël Duplaix-Rata , Boris Le Guennic , Gregoire David
Physical Chemistry Chemical Physics, 2023, 25 (20), pp.14170-14178. ⟨10.1039/d3cp00697b⟩
Article dans une revue hal-04115743v1
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Molecular Lanthanide Switches for Magnetism and Photoluminescence

 Luca Münzfeld , Milena Dahlen , Adrian Hauser , Nolwenn Mahieu , Senthil Kumar Kuppusamy , et al.
Angewandte Chemie International Edition, 2023, 62 (18), pp.e202218107. ⟨10.1002/anie.202218107⟩
Article dans une revue hal-03971911v1

The NBO pattern in luminescent chromophores: unravelling excited-state features using TD-DFT

 Boris Le Guennic , Siwar Chibani , Azzam Charaf-Eddin , Julien Massue , Raymond Ziessel , et al.
Physical Chemistry Chemical Physics, 2013, 15 (20), pp.7534-7540. ⟨10.1039/c3cp50669j⟩
Article dans une revue hal-02142479v1

Perylene-Derived Triplet Acceptors with Optimized Excited State Energy Levels for Triplet-Triplet Annihilation Assisted Upconversion

 Xiaoneng Cui , Azzam Charaf-Eddin , Junsi Wang , Boris Le Guennic , Jianzhang Zhao , et al.
Journal of Organic Chemistry, 2014, 79 (5), pp.2038-2048. ⟨10.1021/jo402718e⟩
Article dans une revue hal-02142278v1
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Synthesis, structure and photophysical properties of NIR aza-BODIPYs with -F/-N-3/NH2 groups at 1,7-positions

 Xin-Dong Jiang , Jian Guan , Jiuli Zhao , Boris Le Guennic , Denis Jacquemin , et al.
Dyes and Pigments, 2017, 136, pp.619-626. ⟨10.1016/j.dyepig.2016.09.019⟩
Article dans une revue hal-01438101v1

NIR Emission in Borondifluoride Complexes of 2 '-Hydroxychalcone Derivatives Containing an Acetonaphthone Ring

 A. d'Aléo , V. Heresanu , M. Giorgi , Boris Le Guennic , D. Jacquemin , et al.
Journal of Physical Chemistry C, 2014, 118 (22), pp.11906-11918
Article dans une revue hal-01021107v1
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Zwitterionic [4]helicene: a water-soluble and reversible pH-triggered ECD/CPL chiroptical switch in the UV and red spectral regions

 Simon Pascal , Céline Besnard , Francesco Zinna , Lorenzo Di Bari , Boris Le Guennic , et al.
Organic & Biomolecular Chemistry, 2016, 14 (20), pp.4590-4594. ⟨10.1039/c6ob00752j⟩
Article dans une revue hal-01319873v1
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Electronic Properties of Poly-Yne Carbon Chains and Derivatives with Transition Metal End-Groups

 Frederic Gendron , Thomas Groizard , Boris Le Guennic , Jean-Francois Halet
European Journal of Inorganic Chemistry, 2020, 2020 (8), pp.667-681. ⟨10.1002/ejic.201901112⟩
Article dans une revue hal-02498321v1
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Size‐Controlled Hapticity Switching in [Ln(C9H9)(C8H8)] Sandwiches

 Maxime Tricoire , Luca Münzfeld , Jules Moutet , Nolwenn Mahieu , Léo La Droitte , et al.
Chemistry - A European Journal, 2021, 27 (54), pp.13558 - 13567. ⟨10.1002/chem.202101599⟩
Article dans une revue hal-03380768v1

Toward an Enhancement of the Photoactivity of Multiphotochromic Dimers Using Plasmon Resonance: A Theoretical Study

 Arnaud Fihey , Boris Le Guennic , Denis Jacquemin
Journal of Physical Chemistry Letters, 2015, 6 (15), pp.3067-3073. ⟨10.1021/acs.jpclett.5b01333⟩
Article dans une revue hal-02188318v1

Rationalisation of the Optical Signatures of nor-Dihydroxanthene-Hemicyanine Fused Near-Infrared Fluorophores By First Principle Tools

 Cloé Azarias , Miguel-Armando Ponce-Vargas , Isabelle Navizet , Paul Fleurat-Lessard , Anthony Romieu , et al.
Physical Chemistry Chemical Physics, 2018, 20 (17), pp.12120-12128. ⟨10.1039/C8CP01587B⟩
Article dans une revue hal-01769653v1
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Isotopic enrichment in lanthanide coordination complexes: contribution to single-molecule magnets and spin qudit insights

 Fabrice Pointillart , Kevin Bernot , Boris Le Guennic , Olivier Cador
Chemical Communications, 2023, 59 (55), pp.8520-8531. ⟨10.1039/d3cc01722b⟩
Article dans une revue hal-04166076v1

Magnetic Studies of Redox-​Active Tetrathiafulvalene-​Based Complexes: Dysprosium vs. Ytterbium AnaloguesRedox-​Active Tetrathiafulvalene-​Based Complexes

 Julie Jung , Tamyris T. da Cunha , Boris Le Guennic , Fabrice Pointillart , Cynthia L. M. Pereira , et al.
European Journal of Inorganic Chemistry, 2014, 2014 (24), pp.3888-3894. ⟨10.1002/ejic.201400121⟩
Article dans une revue istex hal-00973725v1
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Searching for new borondifluoride β -diketonate complexes with enhanced absorption/emission properties using ab initio tools

 Miguel Ponce-Vargas , Bogdan Štefane , Elena Zaborova , Frédéric Fages , Anthony d'Aléo , et al.
Dyes and Pigments, 2018, 155, pp.59-67. ⟨10.1016/j.dyepig.2018.03.022⟩
Article dans une revue hal-01769678v1

Improving the Accuracy of Excited-State Simulations of BODIPY and Aza-BODIPY Dyes with a Joint SOS-CIS(D) and TD-DFT Approach

 Siwar Chibani , Adele D. Laurent , Boris Le Guennic , Denis Jacquemin
Journal of Chemical Theory and Computation, 2014, 10 (10), pp.4574-4582. ⟨10.1021/ct500655k⟩
Article dans une revue hal-01088605v1
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