Now showing items 3121-3130 of 3138
Single-Step Synthesis of Atropisomers with Vicinal C−C and C−N Diaxes by Cobalt-Catalyzed Atroposelective C−H Annulation
(Wiley Periodicals, Inc., 2022-09-26)
The atroposelective synthesis of atropisomers with vicinal diaxes remains rare and challenging, due to the steric influence between the two axes and their unique topology. Herein, we disclose a single-step construction of ...
The numerical evaluation of Slater integrals on graphics processing units
(John Wiley & Sons, Inc., 2022-09-30)
This article presents SlaterGPU, a graphics processing unit (GPU) accelerated library that uses OpenACC to numerically compute Slater- type orbital (STO) integrals. The electron repulsion integrals (ERI) are computed under ...
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 ...
Formal Cycloadditions Driven by the Homolytic Opening of Strained, Saturated Ring Systems
(Wiley Periodicals, Inc., 2023-01-23)
The field of strain-driven, radical formal cycloadditions is experiencing a surge in activity motivated by a renaissance in free radical chemistry and growing demand for sp3-rich ring systems. The former has been driven ...
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 ...
Identification of regulatory variants of carboxylesterase 1 (CES1): A proof-of-concept study for the application of the Allele-Specific Protein Expression (ASPE) assay in identifying cis-acting regulatory genetic polymorphisms
(Wiley Periodicals, Inc., 2023-01)
It is challenging to study regulatory genetic variants as gene expression is affected by both genetic polymorphisms and non-genetic regulators. The mRNA allele-specific expression (ASE) assay has been increasingly used for ...
A Bidentate Ligand Featuring Ditopic Lewis Acids in the Second Sphere for Selective Substrate Capture and Activation
(Wiley Periodicals, Inc., 2023-03-20)
We present a ligand platform featuring appended ditopic Lewis acids to facilitate capture/activation of diatomic substrates. We show that incorporation of two 9-borabicyclo[3.3.1]nonane (9-BBN) units on a single carbon ...