Tweet The IFM team proposes a novel mechanism of operation in a synthetic molecular muscle based on all-atom Molecular Dynamics and free energy calculations. Abstract The design of molecular architectures exhibiting functional motions is a promising area for disruptive technological…
Abstract Depending on the coordination, copper ions can have a very high activity in catalyzing the production of reactive oxygen species. Thus interest arose in increasing the activity of antimicrobial peptides (AMPs) by equipping them with a Cu-binding unit. Several examples, native and…
Abstract Copper (Cu) is an essential micronutrient for most organisms and serves mainly as a redox-active catalytic centre in enzymes cycling between Cu+ and Cu2+. Membrane transporters and shuttles are involved to bring and insert Cu into these enzymes and to control tightly the copper…
Abstract Spin triangles, that is, triangular complexes of half‐integer spins, are the oldest molecular nanomagnets (MNMs). Their magnetic properties have been studied long before molecular magnetism was delineated as a research field. This Review presents the history of their study, with…
Abstract Commercial 4,4′-bipyridine is a popular scaffold that is primarily employed as a linker in 3D self-assembled architectures such as metallo-organic frameworks or as a connector in 2D networks. The introduction of alkyl substituents on the bipyridine skeleton is instrumental when…
Abstract The introduction of nanoparticles (MNPs) at the surface of cationic poly-porphyrin films, obtained by electrostatic interaction between the bis-porphyrin copolymer and the Preyssler type polyoxometalate P5W30@MNPs, enhances the photocurrent (up to 2.5-3 times greater as a function of the…
Abstract Four hybrid polyoxometalate–porphyrin copolymer films were obtained by the electrooxidation of zinc-β-octaethylporphyrin (ZnOEP) or 5,15-ditolylporphyrin (H2T2P) in the presence of organosilyl functionalized Keggin-type POMs TBA3[PW11Si2O40C26H16N2] (abbreviated Py-PW11Si2-Py) and…
Abstract Two novel polyoxovanadate-iodoBodipy supramolecular assemblies, named as (2I-BDP-C6)2V6 and (2I-BDP-C6)3V10, were first synthesized by self-assembly of anionic hexavanadate and decavanadate with cationic iodoBodipy for photochemotherapy, respectively. The mechanisms for synergistic…
Abstract A new green synthetic route to tris[4‐(3,4‐ethylenedioxythiophene)phenyl]amine (TEPA) monomer has been developed and the molecular structure of TEPA has been determined by using single‐crystal XRD. Solution‐processable nanoporous poly{tris[4‐(3,4‐ethylenedioxythiophene)phenyl]amine}…
Abstract Iron-containing sludges (DW/Fe) were prepared by the electroflocculation of industrial printing and dyeing wastewater (DW). To investigate the formation process and the properties of the DW/Fe sludges and their application in anode materials in Li-ion batteries, the DW/Fe sludges were…
Abstract Nickel is a very abundant transition metal in the Earth's crust, and it finds numerous applications in electrochemical processes where metallic Ni or its oxides are thermodynamically stable, particularly in alkaline environments. This contribution addresses electrocatalytic properties of…
Summary Entropy is a key thermodynamic property governing most biomolecular processes, including binding. Nonetheless, quantification of the configurational entropy of a single molecule in solution remains a grand challenge. Here, we present an original approach for the calculation of absolute…
Abstract Capturing the discontinuous shift by Δ in the exact exchange-correlation (xc) potential is the standard proposal for calculating the fundamental gap Eg from the Kohn-Sham (KS) gap ɛg within KS density functional theory (DFT) as Eg=ɛg+Δ, yet this discontinuity is absent from existing…
Abstract The complexation processes of N,N'‐dibutyl‐1,4,5,8‐naphthalene diimide (NDI) into two types of π‐electron‐rich molecular containers consisting of two Zn(II)‐porphyrins connected by four flexible linkers of two different lengths, were characterized by means of absorption and emission…
Abstract The absence of unambiguous animal body fossils in rocks older than the late Ediacaran has rendered fossil lipids the most promising tracers of early organismic complexity. Yet much debate surrounds the various potential biological sources of putative metazoan steroids found in Precambrian…
Abstract The deeply buried, yet most important part of any spintronic device is the interface. This is even more interesting and much more complex when soft, light materials like organic molecules are in contact with an inorganic metallic electrode. Hence, exceptional care is required to better…
Summary A salt compound containing a formal Zn2+ dication only stabilized by weakly coordinated carborate anions was first structurally characterized and shown to be soluble in low polarity solvents. Based on its reactivity with alkene, alkyne and in hydrosilylation catalysis, it is a strong Lewis…
Summary π‐Acids catalysts: Some NHC‐Zn+, NHC‐Al+, as well as other zinc and aluminium cations derived from simple halide salts have been tested as π‐acids in various reactions. Some of these species proved to be excellent catalysts, competing with noble metal complexes.
Abstract Biological systems provide attractive reactivity blueprints for the design of challenging chemical transformations. Emulating the operating mode of natural systems may however not be so easy and direct translation of structural observations does not always afford the anticipated…
