Now showing items 561-567 of 567
Conformer-RL: A deep reinforcement learning library for conformer generation
(John Wiley & Sons, Inc., 2022-10-15)
Conformer-RL is an open-source Python package for applying deep reinforcement learning (RL) to the task of generating a diverse set of low-energy conformations for a single molecule. The library features a simple interface ...
Superior Metal-Organic Framework Activation with Dimethyl Ether
(Wiley Periodicals, Inc., 2022-12-23)
Metal–organic frameworks (MOFs) are demonstrated to be readily activated by treatment with the low surface tension, low boiling point solvent dimethyl ether (DME). The mildness of the method enables access to high surface ...
Transparent and Self-Healing Elastomers for Reconfigurable 3D Materials
(Wiley Periodicals, Inc., 2022-12)
Transparent soft materials are widely used in applications ranging from packaging to flexible displays, wearable devices, and optical lenses. Nevertheless, soft materials are susceptible to mechanical damage, leading to ...
Photochemical C(sp2)−H Pyridination via Arene–Pyridinium Electron Donor–Acceptor Complexes
(Wiley Periodicals, Inc., 2022-11-14)
This report describes the development of a photochemical method for C(sp2)−H pyridination that leverages the photoexcitation of electron donor–acceptor (EDA) complexes. Experimental and DFT studies show that black light ...
Manning condensation in ion exchange membranes: A review on ion partitioning and diffusion models
(John Wiley & Sons, Inc., 2022-11-01)
The rational design of ion exchange membranes (IEMs) is becoming more pertinent as their usage becomes broader and as their staple applications (i.e., electrodialysis, flow batteries, and fuel cells) improve in commercial ...
Reply to Correspondence on “Synergy and Antagonism between Allosteric and Active-Site Inhibitors of Abl Tyrosine Kinase”
(Wiley Periodicals, Inc., 2022-11-14)
Manley and co-workers provide data demonstrating that, at super-pharmacological concentrations (300 μM), a ternary complex between Abl, asciminib, and ATP-competitive inhibitors is possible. The work in our manuscript ...
Unique Dimerization Topology and Countercation Binding Modes in 12-Metallacrown-4 Compounds
(Wiley-VCH Verlap & Co. KGaA, 2022-11-17)
Seven dimeric metallacrowns (MC) based on Ln[12-MCM(III)N(shi)-4], where LnIII=Dy, Ho, Yb, or Y, MIII=Mn or Ga, and shi3− is salicylhydroximate, have been synthesized and characterized by single-crystal X-ray diffraction, ...