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Evaluation of tight-binding DFT performance for the description of organic photochromes properties

The Journal of chemical physics, 2023-02, Vol.158 (7), p.074303-074303

2023

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Möbius ZnII‐Hexaphyrins Bearing a Chiral Coordinating Arm: A Chiroptical Switch Featuring P/M Twist Inversion Controlled by Achiral Effectors

Angewandte Chemie International Edition, 2022-02, Vol.61 (6), p.e202113844-n/a

International ed. in English, 2022

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How Metals Can Help Multiphotochromism: An Ab Initio Study

Journal of physical chemistry. C, 2016-05, Vol.120 (20), p.11140-11150

2016

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Tuning the optical properties of dithienylethenes: Theoretical insights

Journal of photochemistry and photobiology. A, Chemistry., 2012-11, Vol.247, p.30-41

2012

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Computational investigation on the switching efficiency of diarylethene: Comparison between the first hyperpolarizability and exchange interaction

Chemical physics letters, 2016-08, Vol.659, p.258-262

2016

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

The journal of physical chemistry letters, 2015-08, Vol.6 (15), p.3067-3073

2015

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Performances of Density Functional Tight-Binding Methods for Describing Ground and Excited State Geometries of Organic Molecules

Journal of chemical theory and computation, 2019-11, Vol.15 (11), p.6267-6276

2019

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Tetrathiafulvalene-Triazine-Dipyridylamines as Multifunctional Ligands for Electroactive Complexes: Synthesis, Structures, and Theoretical Study

Inorganic chemistry, 2012-08, Vol.51 (15), p.8545-8556

2012

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Designing efficient photochromic dithienylethene dyads

Chemical science (Cambridge), 2015-06, Vol.6 (6), p.3495-3504

2015

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Multiphotochromic molecular systems

Chemical Society reviews, 2015-06, Vol.44 (11), p.3719-3759

2015

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Möbius Zn(II)-Hexaphyrins Bearing a Chiral Coordinating Arm: A Chiroptical Switch Featuring P/M Twist Inversion Controlled by Achiral Effectors

Angewandte Chemie International Edition, 2022-02, Vol.61 (6)

2022

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Diazine-based thermally activated delayed fluorescence chromophores

Dyes and pigments, 2022-04, Vol.200, p.110157, Article 110157

2022

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Designing efficient photochromic dithienylethene dyadsElectronic supplementary information (ESI) available: Comparison between ADC(2) and CAM-B3LYP for a single DTE, conformational study of dyad 1 and basis set effect on the computed optical properties, TD-DFT results for a "normal-inverse" dimer. See DOI: 10.1039/c5sc00856e

2015-05

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A Blue Diketopyrrolopyrrole Sensitizer with High Efficiency in Nickel‐Oxide‐based Dye‐Sensitized Solar Cells

ChemSusChem, 2017-06, Vol.10 (12), p.2618-2625

2017

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Designing efficient photochromic dithienylethene dyads† †Electronic supplementary information (ESI) available: Comparison between ADC(2) and CAM-B3LYP for a single DTE, conformational study of dyad 1 and basis set effect on the computed optical properties, TD-DFT results for a “normal-inverse” dimer. See DOI: 10.1039/c5sc00856e

Chemical science (Cambridge), 2015-04, Vol.6 (6), p.3495-3504

2015

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Möbius Zn II -Hexaphyrins Bearing a Chiral Coordinating Arm: A Chiroptical Switch Featuring P/M Twist Inversion Controlled by Achiral Effectors

Angewandte Chemie International Edition, 2022-02, Vol.61 (6), p.e202113844

2022

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Rapid Access to Ground- and Excited-State Properties of Gold Nanoclusters Coated with Organic Ligands: Evaluation of the DFTB Method Performance

Journal of physical chemistry. C, 2023-10, Vol.127 (39), p.19675-19686

2023

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Multipodal Au-C grafting of calix4arene molecules on gold nanorods

Chemical science (Cambridge), 2024-08

2024

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Radical and diradical states of bis(molybdenocene dithiolene) complexes

Dalton transactions : an international journal of inorganic chemistry, 2024, Vol.53 (23), p.9763-9776

2024

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Investigating the properties of PODIPYs (phosphorus-dipyrromethene) with ab initio tools

Physical chemistry chemical physics : PCCP, 2016-04, Vol.18 (14), p.9358-9366

2016

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EthylenedithioTetrathiafulvaleneHelicenes: Electroactive Helical Precursors with Switchable Chiroptical Properties

Chemistry : a European journal, 2013-09, Vol.19 (39), p.13160-13167

2013

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SCC-DFTB parameters for simulating hybrid gold-thiolates compounds

Journal of computational chemistry, 2015-10, Vol.36 (27), p.2075-2087

2015

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Threading a Linear Molecule Through a Macrocycle Thanks to Boron: Optical Properties of the Threaded Species and Synthesis of a Rotaxane

Angewandte Chemie International Edition, 2024-03, Vol.63 (12), p.e202318297-n/a

International ed. in English, 2024

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Kinetic Delay in Cooperative Supramolecular Polymerization by Redefining the Trade‐Off Relationship between H‐Bonds and Van der Waals/π–π Stacking Interactions

Angewandte Chemie International Edition, 2023-12, Vol.62 (49), p.e202313696-n/a

International ed. in English, 2023

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Is energy transfer limiting multiphotochromism? answers from ab initio quantifications

Physical chemistry chemical physics : PCCP, 2017, Vol.19 (3), p.2044-2052

2017

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Evaluation of tight-binding DFT performance for the description of organic photochromes properties

Möbius ZnII‐Hexaphyrins Bearing a Chiral Coordinating Arm: A Chiroptical Switch Featuring P/M Twist Inversion Controlled by Achiral Effectors

How Metals Can Help Multiphotochromism: An Ab Initio Study

Tuning the optical properties of dithienylethenes: Theoretical insights

Computational investigation on the switching efficiency of diarylethene: Comparison between the first hyperpolarizability and exchange interaction

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

Performances of Density Functional Tight-Binding Methods for Describing Ground and Excited State Geometries of Organic Molecules

Tetrathiafulvalene-Triazine-Dipyridylamines as Multifunctional Ligands for Electroactive Complexes: Synthesis, Structures, and Theoretical Study

Designing efficient photochromic dithienylethene dyads

Multiphotochromic molecular systems

Möbius Zn(II)-Hexaphyrins Bearing a Chiral Coordinating Arm: A Chiroptical Switch Featuring P/M Twist Inversion Controlled by Achiral Effectors

Diazine-based thermally activated delayed fluorescence chromophores

A Blue Diketopyrrolopyrrole Sensitizer with High Efficiency in Nickel‐Oxide‐based Dye‐Sensitized Solar Cells

Möbius Zn II -Hexaphyrins Bearing a Chiral Coordinating Arm: A Chiroptical Switch Featuring P/M Twist Inversion Controlled by Achiral Effectors

Rapid Access to Ground- and Excited-State Properties of Gold Nanoclusters Coated with Organic Ligands: Evaluation of the DFTB Method Performance

Multipodal Au-C grafting of calix4arene molecules on gold nanorods

Radical and diradical states of bis(molybdenocene dithiolene) complexes

Investigating the properties of PODIPYs (phosphorus-dipyrromethene) with ab initio tools

EthylenedithioTetrathiafulvaleneHelicenes: Electroactive Helical Precursors with Switchable Chiroptical Properties

SCC-DFTB parameters for simulating hybrid gold-thiolates compounds

Threading a Linear Molecule Through a Macrocycle Thanks to Boron: Optical Properties of the Threaded Species and Synthesis of a Rotaxane

Kinetic Delay in Cooperative Supramolecular Polymerization by Redefining the Trade‐Off Relationship between H‐Bonds and Van der Waals/π–π Stacking Interactions

Is energy transfer limiting multiphotochromism? answers from ab initio quantifications

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