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

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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 ...

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 ...

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 ...

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 ...

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 ...

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 ...

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 ...

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 ...

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 ...

We reveal an intriguing anomaly in the temperature dependence of the specific heat of a one-dimensional Bose gas. The observed peak holds for arbitrary interaction and remembers a superfluid-to-normal phase transition in higher dimensions, but phase transi ...

3d transition-metal oxide materials with strong electron correlations and low dimensionality give rise to emerging exotic phases. Resonant inelastic X-ray scattering (RIXS) has developed as a powerful spectroscopic tool for probing the collective excitatio ...

This thesis presents investigations of magnetic and structural properties of two dimensional metal-organic frameworks and of single atoms, both adsorbed on decoupling layers grown on metal surfaces, with focus on rare earth elements. We first report on a ...

The work presented in this thesis is focused on the design and discovery of new luminescent, porous, crystalline materials for targeted applications. In particular, we focus on luminescent Metal-Organic Frameworks (MOFs) and Organic Molecules of Intrinsic ...

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 ...

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 ...

Life is a non-equilibrium phenomenon. Owing to their high free energy content, the macromolecules of life tend to spontaneously react with ambient oxygen and water and turn into more stable inorganic molecules. A similar thermodynamic picture applies to th ...

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 ...

We report on monolayer-to-bilayer transitions in 2D metal–organic networks (MONs) from amphiphiles supported at the water–air interface. Functionalized calix[4]arenes are assembled through the coordination of selected transition metal ions to yield monomol ...

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

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

Level crossings and chiral transitions in transverse-field Ising models of adatom and Rydberg chains

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

Computational Studies of the Proton-Coupled Metal Ion Transport in the SLC11/NRAMP Family of Transporters

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

Revisiting Cation Complexation and Hydrogen Bonding of Single-Chain Polyguluronate Alginate

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

Thermodynamics of organic electrochemical transistors

Buffered Coordination Modulation as a Means of Controlling Crystal Morphology and Molecular Diffusion in an Anisotropic Metal-Organic Framework

Hole-induced anomaly in the thermodynamic behavior of a one-dimensional Bose gas

Resonant Inelastic X-ray Scattering Studies of Low-Dimensional and Frustrated 3d Transition-Metal Oxides

Magnetism and metal-organic self-assembly of rare-earth atoms on decoupling layers

Luminescent, porous, metal-organic crystals: Design, synthesis, and applications

Shape retaining self-healing metal-coordinated hydrogels

Assessing the persistence of chalcogen bonds in solution with neural network potentials

Repair or Degrade: the Thermodynamic Dilemma of Cellular Protein Quality-Control

Modeling non-covalent interactions in condensed phase

Coordination-Driven Monolayer-to-Bilayer Transition in Two-Dimensional Metal–Organic Networks