Density-Potential Functional Theoretic (DPFT) Schemes of Modeling Reactive Solid-Liquid Interfaces [0.03%]
基于密度-势函数的反应型固液界面模型理论体系研究进展
Xiwei Wang,Jun Huang
Xiwei Wang
Simulating electron transfer at reactive solid-liquid interfaces under constant electrochemical potentials of the constituents (electrons, ions, solvent, etc.) is crucial to understanding the formation, function, and failure of electrochemi...
Comparative Analysis of Aromatic Sulfonated Polyamide and Perfluorinated Sulfonic Acid Ionomers: Implications for Polymer Electrolyte Fuel Cell Performance [0.03%]
磺化聚酰胺芳香族共聚物与全氟磺酸聚合物电解质的比较分析及其对燃料电池性能的影响
Xiao Gao,Buyi Bian,Noboru Ohta et al.
Xiao Gao et al.
Ionomers critically impact catalyst layer performance in polymer electrolyte fuel cells (PEFCs). While sulfonated aromatic polyether-ketone (SPEEK) and Perfluorinated sulfonic acid-Nafion ionomers are widely used, their structure-property r...
Interrogating the Azo-Hydrazo Proton Transfer Process in the Excited State Using a Multipronged Spectroscopic Study: Effect of Annulation and Solvent [0.03%]
基于多技术光谱研究的激发态偶氮-胲质子转移过程的探究——环化和溶剂的影响
Jack Dalton,Vasilios G Stavros,Arghyadeep Bhattacharyya
Jack Dalton
Excited state intramolecular proton transfer (ESIPT) in organic dyes is one of the most studied photophysical processes by experimental and theoretical chemists alike. Of the various subclasses of ESIPT, the azo-hydrazo tautomerism occurs i...
Scanning Tunneling Microscopy for Molecules: Manipulating Electron Transport through the Conduction Gap by Varying the Buffer Layer [0.03%]
用于分子的扫描隧道显微镜：通过改变缓冲层来调节传导带隙中的电子传输
Abhishek Grewal,Christopher C Leon,Olle Gunnarsson
Abhishek Grewal
In scanning tunneling microscopy of molecules, an insulating buffer layer is often introduced to reduce interactions between adsorbed molecules and the substrate. We demonstrate that the buffer itself strongly influences the wave function o...
Electronic Structure of the S1 State Manganese Cluster in Photosystem II Investigated Using Q‑Band Selective Hole-Burning [0.03%]
利用Q带选择性孔烧孔技术研究光系统II中S1态锰簇的电子结构
Shinya Kosaki,Naohiko Nakamura,Yoshiki Nakajima et al.
Shinya Kosaki et al.
The electronic structure of the S1 state of photosystem II (PSII) was investigated using selective hole burning of Q-band pulsed electron paramagnetic resonance. The free induction decay and spin-echo signals of the tyrosine radical YD • i...
The Effect of Complex Forming Cations on the Thermophysical Properties of Beryllium and Uranium Fluoride Salts for Nuclear Reactor Applications [0.03%]
复合形成阳离子对核反应堆用氟化铍和氟化铀盐物性的影响研究
D Nathanael Gardner,Maximilien Denis,Michael Borrello et al.
D Nathanael Gardner et al.
Molten beryllium and uranium containing fluoride salts, such as NaF-BeF2-UF4-ZrF4 and NaF-BeF2 are examples of fuel solvent and heat transfer salts used in molten salt reactor designs. To observe the behavior of these salts and to ascertain...
Navigating Chemical Space through Isomerization Networks and Intermolecular Encounters of Seven Five-Atom Organic Species [0.03%]
七种五原子有机物的异构化网络和分子间相互作用化学空间探索
Dapeng Zhang,Naoki Kishimoto
Dapeng Zhang
Theoretically unraveling the mechanisms of conformational interconversion is essential for elucidating isomeric formation and properties. For astrochemical species, these conformational dynamics represent a fundamental area of investigation...
Pedro A S Randi,Paulo Limão-Vieira,Márcio H F Bettega
Pedro A S Randi
A molecular orbital or electronically excited state may change its character, from Rydberg or mixed valence-Rydberg to valence, as dissociation progresses. This geometrical dependency of the electronically excited states is known as Rydberg...
Liquid-Solid Phase Transitions in Nanoscale Mixtures of Water and Organic Substances by the Data of NMR Spectroscopy [0.03%]
纳米尺度下水和有机物混合物的液-固相变研究——核磁共振谱数据
Tetiana Krupska,Myroslav Lenov,Qiliang Wei et al.
Tetiana Krupska et al.
The process of water clustering in the interparticle gaps of hydrophilic (A-300) and hydrophobic (AM1) silicas in different media was studied using 1H NMR spectroscopy. It has been established that when equal amounts (100 mg/g) of water and...
Evaluation of Structural and Electrochemical Properties of Supercapacitors with Graphene Electrodes and Hydrated Pure or Mixed [bmim]-Based Ionic Liquids via Molecular Dynamics [0.03%]
基于分子动力学的石墨烯电极超级电容器以及氢化纯或混合[bmim]系离子液体的结构和电化学性能评估
Lucas de S Silva,Guilherme Colherinhas
Lucas de S Silva
This study investigates the effect of anion composition on the performance of supercapacitors (SCs) using hydrated ionic liquids and graphene electrodes, focusing on comparing pure and mixed electrolytes. Systems containing [bmim] paired wi...