Mechanistic insights into polaron-mediated lithium ion diffusion in monolayer V2O5 cathodes [0.03%]
单层V2O5正极中激子介导的锂离子扩散机理透视
Xuhong Wu,Zhi Yang,Ruiping Liu et al.
Xuhong Wu et al.
Monolayer V2O5 is a compelling cathode material, yet its performance is limited by poorly understood coupled ion diffusion and electron transport mechanisms. We employ first-principles calculations to reveal a strong synergistic migration m...
Ziga Casar,Laura Mismetti,Maya Harris et al.
Ziga Casar et al.
The interface of calcium silicate hydrate (C-S-H) plays a a crucial role in the mobility of ions through hardened cement paste and thus in the long term durability of concrete structures. Here, we combine experimental zeta potential measure...
Engineering C60‖B60 heterostructure for high performance electro-optic response: a theoretical performance study [0.03%]
基于C60-B60杂化结构的非线性光学性能研究
Nader Ahmadvand
Nader Ahmadvand
The rational design of materials with electronic and nonlinear optical (NLO) response performance is a central goal in modern photonics. This comprehensive first-principles study introduces a novel C60‖B60 van der Waals heterostructure, re...
Sumit Kumar,Parbati Biswas
Sumit Kumar
We investigate the conformational properties of semiflexible ring polymers theoretically within the principles of optimized Rouse-Zimm theory. Semiflexibility is implemented by imposing topological constraints on the directions and orientat...
Towards a hybrid semi-quasi-classical trajectory method for the accurate calculation of vibrationally inelastic probabilities in atom-diatom collisions [0.03%]
一种计算原子与双原子分子散射失活几率的半准经典方法及其应用研究
Fabrizio Esposito,Niyazi Bulut,Piotr S Żuchowski et al.
Fabrizio Esposito et al.
The quasiclassical trajectory method (QCT) for molecular dynamics is routinely used for the calculation of complete sets of cross sections and rate coefficients in vibrationally inelastic collision processes concerning air molecular species...
Photopolymerizing carbazole-based monomers in dilute media: prototyping organic wires with nanoscale thickness control [0.03%]
稀介质中光聚合碳唑基单体：具有纳米级厚度控制的有机线原型制作
Jennifer Calderon-Mora,Ali Dabbous,Baptiste Maillot et al.
Jennifer Calderon-Mora et al.
Direct laser writing of conductive materials is a highly desirable route for quickly prototyping organic circuits in a flexible manner. In this paper, we extend the scope of such methodologies in the field of conductive polymers by designin...
Analysis of metal-assisted chemical etching for microscale Si structures using Arrhenius method [0.03%]
采用阿伦尼乌斯法分析金属催化化学腐蚀制备微纳结构硅的反应机理
Sunhae Choi,Haekyun Bong,Kyunghwan Kim et al.
Sunhae Choi et al.
Metal-assisted chemical etching (MACE) has emerged as a promising method for fabricating high-aspect-ratio Si microstructures without the damage or complexity associated with plasma-based etching. However, its thermal activation behavior an...
Turn-off fluorescence sensing of benzenediols via guest-induced π-conjugation switching in bisimidazole-based hydrindacene allosteric receptors [0.03%]
基于双咪唑杂氢化苊的变构受体中通过客体分子诱导π共轭转换型苯二酚褪灭荧光传感器
Takayuki Kataoka,Yoshitaka Tsuchido,Hidetoshi Kawai
Takayuki Kataoka
Fluorescent bisimidazole-based hydrindacene allosteric receptors 1a-c and 2 were synthesized for nonlinear ON/OFF sensing of benzenediols. By tuning their D-π-D conjugation through substituent modification, these receptors were designed to...
High-selectivity electrocatalytic ammonia oxidation on Mo single-atom catalysts supported on BP@ZrC [0.03%]
高选择性电催化氨氧化莫单原子催化剂 BP@ZrC
Anqi Dong,Yitong Zhou
Anqi Dong
The efficiency of electrochemical ammonia oxidation is severely limited by its selectivity, and current designs of electrochemical ammonia oxidation reaction catalysts lack targeted research on the structure-activity relationship. In this w...
Unraveling the impact of cyclic peptide primary structure on rotaxane formation through umbrella sampling molecular dynamics simulations [0.03%]
基于伞抽样分子动力学模拟的轮烷形成过程中环肽一级结构的影响规律研究
Taichi Kurita,Joan Gimenez-Dejoz,Sonia Romero et al.
Taichi Kurita et al.
Peptide-based rotaxanes have attracted interest due to their expected unique physical and functional properties, which are not observed in conventional peptide-based materials. Cyclic peptides, when their primary structure is appropriately ...