Now showing items 2271-2280 of 2299
Accelerating the 3D reference interaction site model theory of molecular solvation with treecode summation and cut-offs
(John Wiley & Sons, Inc., 2022-07-05)
The 3D reference interaction site model (3D-RISM) of molecular solvation is a powerful tool for computing the equilibrium thermodynamics and density distributions of solvents, such as water and co-ions, around solute ...
Total Synthesis of (+)-Cochlearol B by an Approach Based on a Catellani Reaction and Visible-Light-Enabled [2+2] Cycloaddition**
(SpringerWiley Periodicals, Inc., 2022-08-01)
A 14-step synthesis of (+)-cochlearol B is reported. This renoprotective meroterpenoid features a unique core structure containing a densely substituted cyclobutane ring with three stereocenters. Our strategy employed an ...
Ion/Electron Redistributed 3D Flexible Host for Achieving Highly Reversible Li Metal Batteries
(Wiley Periodicals, Inc., 2022-07)
3D carbon frameworks are promising hosts to achieve highly reversible lithium (Li) metal anodes, whereas insufficient effects are attributed to their single electron conductivity causing local aggregating of electron/Li+ ...
Sustainable Green Polymerizations and End-of-Life Treatment of Polymers
(Wiley Periodicals, Inc., 2022-07)
Computational Identification and Experimental Demonstration of High-Performance Methane Sorbents
(Wiley Periodicals, Inc., 2022-06-20)
Remarkable methane uptake is demonstrated experimentally in three metal-organic frameworks (MOFs) identified by computational screening: UTSA-76, UMCM-152 and DUT-23-Cu. These MOFs outperform the benchmark sorbent, HKUST-1, ...
A Solid Alkylation: Highly Recyclable, Flow Chemistry-Ready, Resin-Supported Thioimidazoliums Alkylate Sulfur-Centered Nucleophiles
(National Institute of Advanced Industrial ScienceWiley Periodicals, Inc., 2022-09-20)
A series of readily regenerable thioimidazolium-based ionic liquids, which can transfer alkyl groups to nucleophiles, are immobilized on crosslinked polystyrene beads. Different alkyl groups can be loaded onto the resin, ...
Dual‐detection approach for a charge variant analysis of monoclonal antibody combination products using imaged capillary isoelectric focusing
(Wiley Periodicals, Inc.Springer Science+Business Media, 2022-09)
The clinical benefits of treatments with a combination of two or more therapeutic monoclonal antibodies (mAbs) have emerged in recent years. Imaged capillary isoelectric focusing is a frequently used technology in the ...
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 ...