1H spin-lattice superparamagnetic relaxation enhancement for very large nanoparticles - neglecting the electronic relaxation [0.03%]
非常大的纳米颗粒的1H自旋-晶格超参数磁弛豫增强-忽略电子弛豫
Danuta Kruk,Adam Kasparek,Robert Kruk
Danuta Kruk
A theoretical model of 1H spin-lattice superparamagnetic relaxation enhancement, specifically developed for the high anisotropy energy limit, has been tested against an extensive set of experimental data for aqueous solutions of 25 nm and 3...
Highly selective C2H4/C2H2 separation using a cyano-functionalized alkadiyne-pyrene conjugated framework membrane [0.03%]
一种用于C2H4/C2H2分离的氰基功能化联炔-吡rene共轭框架膜
Jie Liu,Junjie Chen,Guosheng Shi et al.
Jie Liu et al.
Effective separation of gas molecules is of significant importance and presents a considerable challenge in industrial processes, particularly for species with similar kinetic diameters such as ethylene and acetylene. Here, we demonstrate t...
DFT investigation of gas adsorption and electronic modulation on Cd- and Zn-decorated PdSe2 monolayers for sensor applications to NO, CO, and NO2 [0.03%]
Cd和Zn修饰的PdSe2单层膜中气体吸附及电子调节的第一性原理研究（用于NO，CO和NO2传感）
Achraf Benbella,M&#x;hammed Mazroui
Achraf Benbella
This study employs density functional theory (DFT) calculations to explore the interaction of NO, CO, and NO2 gases with pristine and transition metal-decorated PdSe2 monolayers functionalized with Cd and Zn atoms. The investigation reveals...
The flip in the aromaticity of pentalene and naphthalene: the effect of dimerization and spin states [0.03%]
关于戊烯和萘的芳香性翻转：二聚化和自旋态的影响
Malay Kalavadia,Anshu Rani,Kalyan K Sadhu et al.
Malay Kalavadia et al.
The photophysical and photochemical properties of organic molecules are mainly governed by the aromaticity in their excited states. Using the density functional theoretical methods at the CAM-B3LYP/6-311+G(d,p) level, the present study inve...
Benchmarking B3LYP, PBE0 and M06L for nuclear spin-spin couplings against CC3: influence of geometry optimization [0.03%]
基于CC3对B3LYP、PBE0和M06L核自旋-自旋耦合常数的基准计算：几何优化的影响
Elif Kucukefe,Rodrigo A Cormanich,Stephan P A Sauer
Elif Kucukefe
We benchmark the DFT functionals B3LYP, PBE0, and M06L for calculating 45 indirect nuclear spin-spin coupling constants (SSCCs) in 13 electron correlation-rich small molecules, using high-level CC3 reference values from a previous study. Th...
Origin of adsorption trends in two-dimensional single-atom catalysts via d-state filling [0.03%]
二维单原子催化剂吸附趋势的d轨道填充分子起源研究
Yuhao Qiu,Weiqi Song,Huimin Hu et al.
Yuhao Qiu et al.
Single-atom catalysts supported on two-dimensional materials have attracted significant attention due to their tunable local bonding environments and unique electronic structures. In this work, we systematically investigate the adsorption o...
Crystal-phase engineering of ZrS2/γ-BC6N heterostructures for enhanced type-II photocatalytic water splitting [0.03%]
用于增强第二型光催化分解水的ZrS2 / γ-BC6N异质结构的晶相工程
Peng Zhang,Jiashuo Zhang,Junhui Li et al.
Peng Zhang et al.
The rational design of van der Waals heterostructures through crystal-phase engineering offers a promising yet underexplored avenue for developing high-efficiency photocatalysts. Moving beyond the conventional ZrS2/h-BN system, this study i...
Interplay of structure and dynamics in solid polymer electrolytes: a molecular dynamics study of LiPF6/polypropylene carbonate [0.03%]
固体聚合物电解质中结构与动力学的相互作用：LiPF6/聚丙烯碳酸酯体系分子动力学研究
Amaury Coste,Thomas Meyer,Claire Villevieille et al.
Amaury Coste et al.
Solid-state batteries (SSBs) are emerging as the next generation of electrochemical energy storage devices. In this context, obtaining high energy density batteries relies on the use of solid polymer electrolytes (SPEs) that are electrochem...
Experimental and theoretical investigation of elastic electron scattering from halogenated anesthetic molecule desflurane [0.03%]
关于吸入式麻醉剂分子desflurane的弹性电子散射实验与理论研究
Jelena Vukalović,Bratislav P Marinković,Francisco Blanco et al.
Jelena Vukalović et al.
We present a comprehensive study of elastic electron scattering from desflurane (CHF2OCF2CHF2)(CHF2OCHFCF3) in the intermediate incident electron energy range of 50-300 eV. Desflurane is a widely used volatile inhalation anesthetic characte...
Exploiting Z-scheme charge-carrier dynamics in MA2Z4-based van der Waals heterostructures for bias-assisted water-splitting applications [0.03%]
利用MA2Z4基范德华异质结中的Z方案载流子动力学进行偏置辅助分解水应用
Zi-Xuan Li,Chuan-Lu Yang,Xiaohu Li et al.
Zi-Xuan Li et al.
The MA2Z4 (M = transition metal; A = Si, Ge; Z = N, P, As) monolayers, characterized by exceptional stability and tailorable electronic structures, offer a versatile platform for constructing van der Waals heterostructures for water-splitti...