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Introducing bulky functional lanthanide cores into thermotropic metallomesogens: a bottom-up approach

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Publications associées (41)

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Using collective knowledge to assign oxidation states of metal cations in metal-organic frameworks

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Knowledge of the oxidation state of metal centres in compounds and materials helps in the understanding of their chemical bonding and properties. Chemists have developed theories to predict oxidation states based on electron-counting rules, but these can f ...

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Computer Simulation of the Surface of Aqueous Ionic and Surfactant Solutions

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The surface of aqueous solutions of simple salts was not the main focus of scientific attention for a long while. Considerable interest in studying such systems has only emerged in the past two decades, following the pioneering finding that large halide io ...

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Half-clathrochelate Complexes as Versatile Links in Supramolecular Chemistry

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Clathrochelate complexes have been widely investigated with different size and shape and used as building blocks for the obtainment of discrete supramolecular architectures. These clathrochelate complexes are very stable and kinetically inert complexes. A ...

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Stabilizing Unusual Oxidation States of Lanthanides in Molecular Complexes: Synthesis, Properties, and Reactivity

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The chemistry of divalent lanthanides has generated increasing interest in the past years due to their redox properties and unique reaction pathways. Notably, molecular complexes of low-valent lanthanides have been shown to be suitable one-electron reducta ...

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This thesis is motivated by recent experiments on systems described by extensions of the one-dimensional transverse-field Ising (TFI) model where (1) finite-size properties of Ising-ordered phases -- specifically, ground state level crossings -- were obser ...

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A genome-scale metabolic model of Saccharomyces cerevisiae that integrates expression constraints and reaction thermodynamics

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Eukaryotic organisms play an important role in industrial biotechnology, from the production of fuels and commodity chemicals to therapeutic proteins. To optimize these industrial systems, a mathematical approach can be used to integrate the description of ...

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In the last years, it has been demonstrated a link between the overload of metal ions inside nervous system cells and the onset of severe neurodegenerative diseases. This prompted the investigation of the structural and functional properties of transporter ...

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Structural and analytical identifications of biomolecules by cold ion spectroscopy of non-covalent complexes

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Non-covalent interactions are ubiquitous in nature. The diversity and functionality of these interactions are employed by nature as a universal tool for building the molecular mechanism of life. Although weak, these interactions play a key role in both for ...

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Modifying the properties of bio-based materials has garnered increasing interest in recent years. In related applications, the ability of alginates to complex with metal ions has been shown to be effective in liquid-to-gel transitions, useful in the develo ...

American Chemical Society2021

Competing Effects of Hydration and Cation Complexation in Single-Chain Alginate

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Alginic acid, a naturally occurring anionic polyelectrolyte, forms strong physically cross-linked hydrogels in the presence of metal cations. The latter engage in electrostatic interactions that compete with intra- and intermolecular hydrogen bonds, determ ...

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Thermodynamics of organic electrochemical transistors

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Though models describing the operating mechanism of organic electrochemical transistors (OECTs) have been developed, these models are unable to accurately reproduce OECT electrical characteristics. Here, the authors report a thermodynamic-based framework t ...

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Significant advances have been made in the synthesis of chemically selective environments within metal-organic frameworks, yet materials development and industrial implementation have been hindered by the inability to predictively control crystallite size ...

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Shape retaining self-healing metal-coordinated hydrogels

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Metal-coordinated hydrogels are physical hydrogels entirely crosslinked by complexes between ligand decorated polymers and metal ions. The mechanical properties of these hydrogels strongly depend on the density and dynamics of metal-coordinated interaction ...

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Non-covalent bonding patterns are commonly harvested as a design principle in the field of catalysis, supramolecular chemistry, and functional materials to name a few. Yet, their computational description generally neglects finite temperature and environme ...

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Modeling non-covalent interactions in condensed phase

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The modeling of non-covalent interactions, solvation effects, and chemical reactions in complex molecular environment is a challenging task. Current state-of-the-art approaches often rely on static computations using implicit solvent models and harmonic ap ...

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