Institut des Sciences et Ingénierie Chimiques, École Polytechnique Fédérale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland.
Published: April 2022
AI Article Synopsis
Article Abstract
Determination of the three-dimensional atomic-level structure of powdered solids is one of the key goals in current chemistry. Solid-state NMR chemical shifts can be used to solve this problem, but they are limited by the high computational cost associated with crystal structure prediction methods and density functional theory chemical shift calculations. Here, we successfully determine the crystal structures of ampicillin, piroxicam, cocaine, and two polymorphs of the drug molecule AZD8329 using on-the-fly generated machine-learned isotropic chemical shifts to directly guide a Monte Carlo-based structure determination process starting from a random gas-phase conformation.
The optical detection of arsenic (As) in human biological fluids and environmental water samples is presented using alpha-cyclodextrin-modified silver nanoparticles (α/CyD-AgNPs) at the trace level. This method is based on the measurement of a red shift of the LSPR band of α/CyD-AgNPs in the region of 200-800 nm. The color of α/CyD-AgNPs was changed from yellow to colorless by the addition of As(iii).
The conductive polymeric electrodes using 3D printing are an innovative material development with the advantage of the flexibility of integrating isolated polymers with a higher electrical conductivity of carbon-based materials, generating new possibilities in environmental, healthcare, and food monitoring. Based on the morphology, geometric arrangement, and dielectric properties of the composites, the performance of the electrodes is improved. Structural designs are optimized to enhance functionalities such as adhesion, catalytic activity, and the reduction of interface energy.
The response to climate change and air pollution control demonstrates strong synergy across scientific mechanisms, targets, strategies, and governance systems. This report, based on a monitoring indicator system for coordinated governance of air pollution and climate change, employs an interdisciplinary approach combining natural and social sciences. It establishes 20 indicators across five key areas: air pollution and climate change, governance systems and practices, structural transformation and technologies, atmospheric components and emission reduction pathways, and health impacts and co-benefits.
Gouty arthritis is characterized by an acute inflammatory response triggered by monosodium urate (MSU) crystals deposited in the joints and periarticular tissues. Current treatments bring little effects owing to serious side effects, necessitating the exploration of new and safer therapeutic options. Macrophages play a critical role in the initiation, progression, and resolution of acute gout, with the cellular profiles closely linked to their activation and polarization.
A mixed-ligand-based thermo-chemically robust and undulated metal-organic framework (MOF) is developed that embraces carboxamide moiety-grafted porous channels and activation-induced generation of open-metal site (OMS). The guest-free MOF acts as an outstanding heterogeneous catalyst in Hantzsch condensation for electronically assorted substrates with low catalyst loading and short duration under greener conditions than the reported materials. Besides Lewis acidic OMS, the carboxamide group activates the substrate via two-point hydrogen bonding, highlighting the effectiveness of custom-made functionalities in this multi-component reaction.
