Sustainable Ball Milling-Assisted Synthesis of Bread Waste-Derived Highly Porous Carbons for Adsorption-Based Applications [0.03%]
基于吸附的应用的高效多孔碳材料的可持续球磨辅助合成方法：以面包废料为原料
Barbara Szczęśniak,Adam Kapusta,Jerzy Choma et al.
Barbara Szczęśniak et al.
A facile synthesis was used for the preparation of highly porous carbons from bread waste. This synthesis relied on the fast ball milling of only two reagents, dry bread, and a mild activation agent, followed by direct thermal treatment at ...
RNALig: An ML-Driven Structure-Based Scoring Function for Estimating Binding Affinities of RNA-Ligand Complexes [0.03%]
基于结构的RNA-配体结合亲和力估算的机器学习驱动评分函数RNALig
Priyanka Sharma,N Latha,Leena Aggarwal et al.
Priyanka Sharma et al.
Ribonucleic acid (RNA) has emerged as a crucial therapeutic target owing to its central roles in gene regulation, catalysis, and disease progression. Small molecules can modulate RNA function by binding specific structural motifs; therefore...
Photoswitchable Polar Azobenzene-Based Liquid Crystals for Electro-Optic and Optical Data Storage Applications [0.03%]
用于电光和光学数据存储应用的光电偶氮苯液晶分子
Bugra K Debbarma,Rahul Ahmed,Gurumurthy Hegde et al.
Bugra K Debbarma et al.
In contemporary world, photoswitchable materials have gathered growing interest for application in solar energy harvesting, data storage, artificial muscles, smart sensors, and many more. Here, we present a new series of polar rod-like mole...
Electrostatic Potential-Driven Adsorption of Alkali Metal Cations on Graphene and Hexagonal Boron Nitride [0.03%]
碱金属离子在石墨烯和六方氮化硼上的电势驱动吸附
Liuyuan Zhu,Hanlin Li,Haiping Fang et al.
Liuyuan Zhu et al.
Ion adsorption on the surfaces of 2D materials is crucial for applications in ion sieving, electrochemical sensing, and synthesis of abnormal 2D crystals. However, achieving tunable cation adsorption on 2D materials remains challenging. Usi...
Synergistic Effect of Bimetallic Sites in Cu-Au Metallic Aerogels for Carbon Dioxide Electroreduction [0.03%]
用于二氧化碳电还原的Cu-Au金属气凝胶中双金属位点的协同效应
Minggang Ma,Liheng Guan,Cun Chen et al.
Minggang Ma et al.
The bimetallic aerogel strategy addresses the limitations of monometallic catalysts in selectivity, activity, and stability by leveraging the tripartite synergistic effects of electronic structure modulation, interfacial active site enginee...
Rational Design of Crown Ether-Based Fluorescent Sensors for Group II Cations: Insights From Vibrational Spectroscopy and Computation [0.03%]
基于冠醚的II组阳离子荧光传感器的理性设计：来自振动谱学和计算的见解
Bruno Martinez-Haya,Jennifer C Anene,Laura Finazzi et al.
Bruno Martinez-Haya et al.
Rational design of fluorescent sensors requires knowledge of the molecular structure of the sensor-analyte complex. We use infrared spectroscopy on isolated sensor-cation complexes allied with density functional theory (DFT) calculations to...
Entropic Effects Distinguishing the Reactivity of Fullerenes in Diels-Alder Cycloadditions [0.03%]
熵效应区分迪尔斯-阿尔德环加成反应中的富勒烯活性
Diogo J L Rodrigues,Luís M N B F Santos,Mónica S G A Válega et al.
Diogo J L Rodrigues et al.
Fullerenes combine high curvature, symmetry, and multiple reactive sites, making them ideal systems to explore structure-reactivity relationships. This work presents an equilibrium and kinetic study of the Diels-Alder reactions of three ful...
Unveiling Coordination Effects for Hydrogen Evolution Reaction Using an Interpretable Machine Learning Model [0.03%]
基于可解释机器学习模型的氢气演化反应协同效应研究
Partha Pratim Borah,Kalishankar Bhattacharyya
Partha Pratim Borah
In this work, we combined density functional theory (DFT) and an interpretable machine learning (ML) model to accelerate the discovery of hydrogen evolution reaction (HER) catalysts based on transition metal (TM)-doped graphene. We compute ...
Investigating the Photodetachment Spectrum of Al [Formula: see text] O [Formula: see text] : A Theoretical Approach [0.03%]
Al [Formula: see text] O [Formula: see text] 的光解附理论研究
Sakshi Yadav,Shyam Sharan Tripathi,Suraj Kumar et al.
Sakshi Yadav et al.
In this study, vibronic coupling in the first six low-lying electronic states ( X ˜ $/tilde {X}$ , A ˜ $/tilde {A}$ , B ˜ $/tilde {B}$ , C ˜ $/tilde {C}$ , D ˜ $/tilde {D}$ , and E &...
Biochar-Reinforced Alginate-Guar Gum Hydrogels: Composition-Dependent Swelling and Sorption of Cadmium Ions and Diuron [0.03%]
生物炭增强的藻酸盐- guar胶凝胶：镉离子和二尿隆的溶胀及吸附性能受组成影响的实验研究
Olena Siryk,Katarzyna Szewczuk-Karpisz
Olena Siryk
This study focuses on the development of bio-based composite hydrogels (HGs) from an alginate/guar gum matrix reinforced with biochar (BC) and cross-linked with Ca2+ ions for the removal of inorganic and organic pollutants. The effects of p...