Aggregation behavior of sodium caprate under different pH, concentration, and intestinal fluid conditions: a coarse-grained molecular dynamics study comparing Martini 2 and Martini 3 [0.03%]
山嵛酸钠在不同pH值、浓度和肠液条件下的聚集行为：Martini 2与Martini 3粗粒分子动力学研究的比较
Shahina Akter,L Magnus Bergström,Per Hansson et al.
Shahina Akter et al.
Sodium caprate (C10) is an ionizable amphiphile whose self-assembly behavior in aqueous environments is strongly modulated by pH and concentration. Understanding the molecular-level organization and dynamics of C10 under physiologically rel...
1H NMR chemical shift as an index of UV-vis absorption/emission maxima in aromatic dyes [0.03%]
紫外-可见吸收/发射光谱最大值的芳香染料的化学位移作为指标
Bartosz Szymański,Cina Foroutan-Nejad
Bartosz Szymański
We have demonstrated that experimental 1H NMR chemical shifts can serve as direct indicators of absorption and emission maxima within families of structurally related molecules. Notably, predictions of optical maxima based on chemical shift...
Alternative graph-4-yne stacking fashion: toward selective CO2 capture [0.03%]
另类的图-4-炔堆积方式：用于选择性捕获二氧化碳
Luca Mancini,Giacomo Giorgi,Yusuf Bramastya Apriliyanto et al.
Luca Mancini et al.
In the present study, we investigate the stacking configurations of bilayer and trilayer graphtetrayne, a promising carbon-rich two-dimensional material derived from graphene, by integrating literature-reported structures with a synergistic...
Computational insights into chlorine-dioxide-mediated advanced oxidation process of halogenated phenols [0.03%]
计算氯 dioxide介导的卤代酚高级氧化过程的见解
Gifta Evangeline Henry,Evangelin Nelcy Nelson,Angeline Vedha Swaminathan
Gifta Evangeline Henry
The increasing presence of phenolic micro-pollutants in aquatic systems poses a significant challenge for water quality management. Among the oxidants used in advanced oxidation processes (AOPs), chlorine dioxide (ClO2) has emerged as an ef...
The entropic role of vacancy defects in governing glass formation within zeolitic imidazolate frameworks [0.03%]
介空位缺陷在调控咪唑骨架沸石型框架材料非晶态形成中的熵作用
Zhongyong Zhang,Bin Liu,Shuqing Fang et al.
Zhongyong Zhang et al.
Vacancy defects between metal nodes and organic ligands significantly influence glassy formation of zeolitic imidazolate frameworks (ZIF), but their atomic-scale governing mechanisms remain unclear. In this work, we establish that defect-dr...
Strongly anisotropic electronic and phononic transport but nearly direction-independent thermoelectric figure of merit in monolayer InAsSe [0.03%]
单层InAsSe中强烈的各向异性电声输运但其热电优值近似各向同性
Dandan Wu,Yan Sun,Yiyan Wang et al.
Dandan Wu et al.
Two-dimensional materials are promising candidates for thermoelectric devices due to their superior structural flexibility and tunable electronic and thermal properties. The recent discovery of group III-V-VI semiconducting monolayers offer...
Tuning the electronic and magnetic properties of Janus MoSSe monolayers via non-magnetic atom-substituted doping of Se atoms: a first-principles study [0.03%]
通过非磁性原子替代掺杂研究莫特结构调整的Janus MoSSe单层的电子和磁学性质：第一性原理计算研究
Rui Li,Yaping Tao,Yanhong Gu
Rui Li
First-principles calculations are employed to systematically investigate the structural stability and the electronic and magnetic properties of Janus MoSSe monolayers via substitutional doping with non-magnetic atoms (B, Al, C, Si, N, P, F,...
Theoretical prediction of the O-B2S2 monolayer as a two-dimensional sodium-ion battery anode material using first-principles calculations [0.03%]
基于第一性原理计算的O-B2S2二维单层作为钠离子电池负极材料的理论预测研究
Chunyi Feng,Linsong Gao,Xiongfei Yun et al.
Chunyi Feng et al.
Sodium-ion batteries (SIBs) have attracted considerable interest due to their affordability and abundant availability of natural resources. Nonetheless, their primary technical hurdle lies in identifying appropriate materials for anodes. Th...
Revealing formic acid adsorption geometries on magnetite (001) and (111) surfaces by IRRAS line shape analysis [0.03%]
用红外线共振角光谱法分析甲酸在磁铁矿(001)和(111)表面吸附构型
Heshmat Noei,Marcus Creutzburg,Gregor Vonbun-Feldbauer et al.
Heshmat Noei et al.
The sign and intensity of infrared (IR) bands on oxide surfaces strongly depend on light polarization and the adsorption geometry of surface species. In this study, we investigate formic acid adsorption on single crystalline magnetite Fe3O4...
Theoretical study of electronic structures and chemical bonding in MOB- and MBO- (M = Sc-Zn) molecules [0.03%]
MOB-和MBO-(M=Sc-Zn)分子的电子结构和化学键的研究
Ze-Hui Wang,Xue-Lian Jiang,Xiaohu Yu et al.
Ze-Hui Wang et al.
The boronyl anion (BO-) is a more polarized, isoelectronic analogue of CO, rendering it a promising ligand for expanding "carbonyl-like" coordination chemistry into realms of heightened reactivity and electronic diversity. Intrinsically, BO...