A unified descriptor framework for hydrogen storage capacity and equilibrium pressure in interstitial hydrides [0.03%]
一个统一的描述符框架：用于夹藏氢化物中的储氢容量和平衡压力
Seong-Hoon Jang,Di Zhang,Xue Jia et al.
Seong-Hoon Jang et al.
Hydrogen is a promising energy carrier, yet its practical deployment is limited by the lack of storage materials that simultaneously achieve high storage capacity (w) and practical equilibrium pressure at room temperature (P eq,RT). Interst...
Elena Chikunova,James Suri,Kathrin Siebold et al.
Elena Chikunova et al.
The structural virtuosity of carbohydrates forms the basis of a molecular recognition language that is ubiquitous in immunomodulatory processes. This diversity generates the complexity required to accommodate the bandwidth of information ge...
Unmasking the intrinsic mechanistic limits of manganese Prussian blue analogues in aqueous Zn-ion batteries [0.03%]
揭开锰普鲁士蓝类材料在水系锌离子电池中内在机制局限性的面纱
Sankhadip Saha,Yuan Shang,Ruichen Ma et al.
Sankhadip Saha et al.
Manganese Prussian blue analogues (Mn-PBAs) are widely investigated as cathodes for aqueous zinc-ion batteries (AZIBs) owing to their open framework and potential two-electron redox, yet their true electrochemical stability and charge-stora...
D Barrena-Espés,E Francisco,Á Martín Pendás
D Barrena-Espés
The distinction between electron-sharing and dative bonding remains a matter of continued debate more than a century after Lewis's foundational contributions to chemical bonding. Here we show that part of the apparent dichotomy may arise fr...
Zachary A H Goodwin
Zachary A H Goodwin
Here we develop a formalism for reversible ionic aggregation kinetics in an example concentrated electrolyte, building on previous equilibrium work of McEldrew and co-workers, and thermoreversible polymers and patchy particle systems. This ...
Impacting the balance between CO2 and proton reduction by control over aggregation in a model π-conjugated N-heterocycle - proflavine [0.03%]
通过控制模型π共轭N杂环-原黄素的聚集行为来影响CO2和质子还原之间的平衡
Yana Reva,Jonas Färber,Yifan Bo et al.
Yana Reva et al.
In this study, we investigated the mechanistic factors that govern the selective photocatalytic reduction of CO2 over protons within a simple π-conjugated N-heterocycle, proflavine. Diluted conditions, where aggregates of 65 nm are formed,...
Accurate energies for ππ* excited states via exchange scaling: the XS-CASSCF method [0.03%]
基于交换缩放的CASSCF方法得到的ππ*激发态准确能量
Rene F K Spada,Rodolpho L R Alves,Sayan Ghosh et al.
Rene F K Spada et al.
The state-averaged complete-active space self-consistent field method (SA-CASSCF) is a widely employed electronic structure method used for studying photochemistry and dynamics owing to its ability to provide a reliable description even of ...
An acoustic platform for facile, size-targeted polymeric nanoparticle synthesis [0.03%]
一种用于简便的、尺寸目标型聚合物纳米粒子合成的声学平台
Keiran Mc Carogher,Lakshani J Weerarathna,Tanja Junkers et al.
Keiran Mc Carogher et al.
A nanoparticle synthesis platform exploiting acoustic irradiation was developed and found to be capable of reproducibly synthesising particles of different sizes. In this platform, acoustic emulsification is used to generate dispersed dropl...
Hierarchical on-surface assembly of nanoribbons through concurrent hydrogen- and chalcogen-bonding interactions [0.03%]
基于同步氢键和类硫化物键的纳米带表面层级组装
Antonio Caporale,Luca Persichetti,Gabriele Anselmi et al.
Antonio Caporale et al.
Secondary Bonding Interactions (SBIs), particularly chalcogen bonding interactions (ChBIs), offer powerful opportunities to direct the assembly of functional organic materials on surfaces. Here we combine Te-based ChBIs with F⋯H hydrogen b...
TeLLAgent: a dual-agent framework for reliable scientific discovery with tool-enhanced LLMs [0.03%]
基于工具增强的大型语言模型的可靠科学发现双代理框架TeLLAgent
Jinyu Sun,Jibin Zhou,Huabei Wang et al.
Jinyu Sun et al.
Large language model agents hold immense promise for automating scientific discovery, yet their real-world application is hindered by an inability to reliably orchestrate tools and execute complex, multi-step plans without encountering hall...