High-Flux MXene Quantum Dot/Graphene Oxide Composite Nanofiltration Membranes: Preparation and Water Purification Performance [0.03%]
高通量MXene量子点/氧化石墨烯复合纳滤膜：制备及净水性能
Dejia Hu,Yuzhen Zhao,Sha Zhang et al.
Dejia Hu et al.
Efficient wastewater treatment requires nanofiltration membranes with both high water flux and strong dye rejection. Although graphene oxide (GO) membranes offer excellent molecular sieving capability, their narrow interlayer spacing severe...
Nitration Mechanism of Aromatics: Lessons from Born-Oppenheimer Molecular Dynamics [0.03%]
芳香烃硝化的反应机理——从Born-Oppenheimer分子动力学到的启示
Fabio J F S Henrique,Pierre M Esteves
Fabio J F S Henrique
The nitration of aromatic compounds is a fundamental transformation in organic chemistry, traditionally understood through the Ingold-Hughes polar mechanism and, more recently, via single-electron transfer (SET) pathways. In this work, Born...
Integrating Computational Modeling and Experiments for the Additive Manufacturing of Copper-Based Antibacterial Coatings on 304SS Surface [0.03%]
基于计算模型和实验的304不锈钢表面抗菌铜涂层的增材制造集成研究
Valentin Romanovski,Nickolay Sdobnyakov,Andrey Kolosov et al.
Valentin Romanovski et al.
The development of antibacterial coatings is very important for reducing pathogenic microorganisms on frequently touched surfaces. This study explores the formation of copper-based antibacterial coatings on 304 stainless steel using laser p...
Assessment of Energy Effects Determining cis- trans Proline Isomerization in Dipeptides [0.03%]
评估能量效应以确定二肽中脯氨酸异构体的cis- trans互变
Natalia Díaz,Roberto López,Ángel Martín-Pendás et al.
Natalia Díaz et al.
Herein, we present the results of molecular dynamics, potential of mean force (PMF) and quantum mechanical (QM) calculations aimed to investigate the cis-trans equilibria of short peptides: capped Ac-Z-NHMe, Ac-X-Z-NHMe, and zwitterionic Le...
Solution Domain Dynamics of Monomeric SARS-CoV‑2 Main Protease Revealed by Optimized NMR Residual Dipolar Coupling Measurements [0.03%]
优化的NMR剩余偶极耦合测量揭示了单体SARS-CoV-2主要蛋白酶的溶液结构域动力学
Marshall J Smith,Jinfa Ying,Yang Shen et al.
Marshall J Smith et al.
The main protease (MPro) of SARS-CoV-2, released from a monomeric precursor, is essential for viral replication, and multiple antiviral compounds target the active site of the mature dimer. However, the solution structure and dynamics of th...
Machine Learning as a Method for Retrieving Pressure Values by Analyzing Spectral Line Parameters: The Hydrochloric Acid Case [0.03%]
基于光谱线参数的压力值检索方法研究——以盐酸为例的机器学习算法探索
Alexandre E Santos,Laiz R Ventura,Carlos E Fellows
Alexandre E Santos
This study proposes a noninvasive machine learning approach to infer pressure by analyzing the infrared spectral lines of the HCl molecule. High-resolution spectra were simulated using the HITRAN database across various pressures (15-900 mb...
Unveiled Impact of 211At-Labeled Compounds' Ability to Form Halogen Bonds on Their In Vivo Stability [0.03%]
211At标记化合物形成卤键的能力对其体内稳定性的影响
Samuel D Mador,Thibault Yssartier,Jean-Yves Le Questel et al.
Samuel D Mador et al.
211At is a radionuclide of great interest in nuclear medicine for cancer therapy, provided it is firmly bound to an appropriate targeting agent. In recent years, original 211At-labeled compounds have shown promising in vivo stability, witho...
Quinolin-2(1 H)‑one-Based Push-Pull Fluorophores: Tuning Emission from Positive to Inverted Solvatochromism [0.03%]
基于喹啉-2(1h)-酮的推拉型荧光团：从正溶致变色到倒置溶致变色的发射调节
Guillermo E Quintero,Andrés I Tello-Soto,Daniela Moraga et al.
Guillermo E Quintero et al.
Two donor-acceptor diethylaminoquinolin-2-(1H)-ones featuring carbonyl or nitroisoxazole groups as acceptors were synthesized (DQCh and DQI), and their emissive spectral behavior was recorded in a wide range of solvent polarities. The carbo...
Atomic-Scale Insights into Phosphorene-Ionic Liquid Interface with Ab Initio Molecular Dynamics [0.03%]
基于第一性原理分子动力学的黑磷-离子液体界面原子尺度研究
Debora Ariana C da Silva,Guilherme Colherinhas,Eudes Eterno Fileti
Debora Ariana C da Silva
The development of high-performance electrodes for supercapacitors and batteries remains hindered by an incomplete atomic-scale understanding of how material structure and polarization govern electric double-layer formation. In this work, w...
Spectroscopic Exploration of Squaraine Dyes: Molecular Characterization of Fundamental, Combination, and Overtone Bands [0.03%]
关于平方酰亚胺染料的光谱学探索：基本跃迁、组合跃迁和倍频带的分子特征分析
Edoardo Buttarazzi,Vittoria Burigana,Elisabetta Collini et al.
Edoardo Buttarazzi et al.
A comprehensive vibrational analysis of squaraine dyes, a relevant class of molecules for dye-sensitized solar cell devices, is presented here. Exploiting density functional theory (DFT) in conjunction with second-order vibrational perturba...