Results 181 to 190 of about 30,083 (262)

CASPULE: A computational tool to study sticker spacer polymer condensates. [PDF]

PLoS Comput Biol
Chattaraj A, Kanovich DS, Ranganathan S, Shakhnovich EI.   +3 more
europepmc   +1 more source

The Importance of Metal‐Organic Framework Linker Atoms for CO2 Reduction: A DFT Study

Advanced Science, EarlyView.
Using DFT, we examine the role of linker atoms in CO2 reduction on copper‐based metal organic frameworks (Cu MOFs). Our calculations reveal that linker atoms may serve as both CO2 and H‐shuttling sites and suggest linker electrostatics as a descriptor for linker activity. ABSTRACT Although the metal within the secondary building unit of a metal‐organic
Ugochukwu Nwosu, Samira Siahrostami
wiley   +1 more source

Assessing Molecular Dynamics in Predicting Aptamer-Ligand Binding Thermodynamics: Insights from the OTA Binding Aptamers. [PDF]

J Chem Inf Model
Olivieri A, Borzelli F, Giustini M, D'Abramo M.   +3 more
europepmc   +1 more source

Electrolyte Additive Strategies in Aqueous Zn‐Ion Batteries: Recent Advances and Prospects

Advanced Science, EarlyView.
This article provides a comprehensive overview of the current status and future development directions of AZIBs electrolyte additives in three aspects: stabilizing zinc anodes (uniform deposition, inhibition of dendritic crystals), protecting cathodes (structural stability, inhibition of dissolution), and enhancing electrolyte stability (wider ...
Yuanze Yu, Hongmin Liu, Long Fan, Huakun Liu, Shixue Dou, Guoxiu Wang, Nana Wang, Zhongchao Bai   +7 more
wiley   +1 more source

Nickel-Catalyzed Cross-Dehydrogenative Allylation of Aldehydes. [PDF]

J Am Chem Soc
Ibrahim AF, Fujisato YH, Ventura AM, Zimmerman PM, Montgomery J.   +4 more
europepmc   +1 more source

Cobalt/Photoredox Catalyzed Desymmetrization of Oxo and Azabicycles via Asymmetric Reductive Coupling With Alkynes

Advanced Science, EarlyView.
A one‐step, asymmetric reductive coupling of alkynes and oxa‐ and aza‐bicyclic olefins using a cobalt/photoredox catalytic system through desymmetrization. ABSTRACT Bicyclo[2.2.1]heptane frameworks represent a privileged structural motif prevalent in numerous natural products and bioactive molecules.
Subhankar Pradhan, Arko Saha, Bholanath Maity, Sayan Dutta, Luigi Cavallo, Basker Sundararaju   +5 more
wiley   +1 more source

A Systematic Topological Picture of ROS Scavenging Activity via Formal Hydrogen Atom Transfer in Phenols and Polyphenols. [PDF]

J Org Chem
Zeppilli D, Filippi M, Madabeni A, Orian L.   +3 more
europepmc   +1 more source

ML Workflows for Screening Degradation‐Relevant Properties of Forever Chemicals

Advanced Science, EarlyView.
The environmental persistence of per‐ and polyfluoroalkyl substances (PFAS) necessitates efficient remediation strategies. This study presents physics‐informed machine learning workflows that accurately predict critical degradation properties, including bond dissociation energies and polarizability.
Pranoy Ray, Andrew R. Castillo, Manoj Kolel‐Veetil, Surya R. Kalidindi   +3 more
wiley   +1 more source

Comment on "Insight into the interaction between tannin acid and bovine serum albumin from a spectroscopic and molecular docking perspective" by W. Xu, Y. Ning, S. Cao, G. Wu, H. Sun, L. Chai, S. Wu, J. Li and D. Luo, <i>RSC Adv.</i>, 2023, <b>13</b>, 10592. [PDF]

RSC Adv
Kang J.
europepmc   +1 more source

Synergistic Spin‐Polarization and Single‐Atom Engineering in Magnetic Heterojunctions for Efficient Solar Water Splitting

Advanced Science, EarlyView.
High‐throughput screening led to the identification of 67 Z‐scheme heterojunctions (comprising 2D magnetic transition metal halides and non‐magnetic transition metal chalcogenides). For CrI3/MoTe2 and CrI3/WTe2, electronic structure analysis demonstrated that synergistic crystallographic point group and built‐in electric field effects generate a ...
Hongyang Ren, Zhenzhou Guo, Huirong Wu, Peilin Huang, Jie Yang, Jie Zhang, Guangqian Ding, Hongkuan Yuan, Biao Wang   +8 more
wiley   +1 more source