The performance of Zeolitic Imidazolate Frameworks (ZIFs) as protective hosts for proteins in drug delivery or biocatalysis strongly depends on the type of crystalline phases used for the encapsulation of…
Lewis bases are well known to stabilize electron-deficient species. We demonstrate herein that the redox property of a monocoordinated aluminylene 1 featuring only four valence electrons for the shell of…
The outcomes of adhesion and ecotoxicity tests carried out on metal specimens faithfully representing the surface of real ships, including the primer and tie coat layers typically applied on ship…
We computed relative binding {free|totally free|free of charge|cost-free|absolutely free|no cost} energiesusing GPU accelerated Thermodynamic Integration (GPU-TI) ona dataset {originally|initially} assembled by Schrödinger,Inc.. {Using|Utilizing|Making use of|Employing|Working with|Applying} their GPU enabled {free|totally…
Structuring soft matter with precise control over molecular arrangements, nanoscale morphologies, especially aiming at functional polymers featuring chirality or helicity, responsiveness, and other features, has been a great research objective,…
Urea derivatives are prevalent intermediates in the synthesis of resin precursors, dyes, agrochemicals, and pharmaceutical drugs. Furthermore, polyureas are useful plastics with applications in coating, adhesive, and biomedical industries and…
It is a paradigm in chemistry that chemical reaction are mainly governed by thermodynamics. Within this assumption, reaction rates can be derived from transition state theory which requires a quasi-equilibrium…
Metallaphotoredox chemistry has recently witnessed a renaissance through the use of abundant first-row transition metals combined with suitable photocatalysts. The intricate details arising from the combination of two (or more)…
Molecular simulations are becoming a common tool for the investigation of dynamic and thermodynamic properties of novel solvents such as ionic liquids and the more recent deep eutectic solvents. As…
SARS-CoV-2 uses its spike protein receptor-binding domain (RBD) to interact with the angiotensin-converting enzyme 2 (ACE2) receptor on host cells. Inhibitors of the RBD-ACE2 interaction are therefore promising drug candidates…