Leveraging Machine Learning Potentials for In-Situ Searching of Active sites in Heterogeneous Catalysis [0.03%]
借助机器学习的潜力，在多相催化中进行原位活化位点搜索
Xiran Cheng,Chenyu Wu,Jiayan Xu et al.
Xiran Cheng et al.
This Perspective explores the integration of machine learning potentials (MLPs) in the research of heterogeneous catalysis, focusing on their role in identifying in situ active sites and enhancing the understanding of catalytic processes. M...
Synthesis of Ultralow-Density Polyethylene Elastomers Using Triarylnaphthyl Iminopyridyl Ni(II) Catalysts [0.03%]
三芳基萘基亚胺吡啶镍(II)催化剂合成超低密度聚乙烯弹性体
Wenbin Yuan,Shengyu Dai
Wenbin Yuan
Recently, the chain-walking ethylene polymerization strategy has garnered widespread attention as an efficient and straightforward method for preparing polyolefin elastomers. In this study, a series of 2,4,8-triarylnaphthyl iminopyridyl nic...
Controlled Synthesis and Phase Transition Mechanisms of Palladium Selenide: A First-Principles Study [0.03%]
可控合成和钯硒化物的相变机制的第一性原理研究
Mingxiang Zhang,Aixinye Zhang,Hao Ren et al.
Mingxiang Zhang et al.
Using density functional theory, we carefully calculated the relative stability of monolayer, few-layer, and cluster structures with Penta PdSe2, T-phase PdSe2, and Pd2Se3-phase. We found that the stability of Penta PdSe2 increases with the...
Jing Qian,Zhucheng Yang,Jingkuan Lyu et al.
Jing Qian et al.
For nanochemistry, precise manipulation of nanoscale structures and the accompanying chemical properties at atomic precision is one of the greatest challenges today. The scientific community strives to develop and design customized nanomate...
Single-Molecule Bioelectronic Sensors with AI-Aided Data Analysis: Convergence and Challenges [0.03%]
具有人工智能辅助数据分析的单分子生物电子传感器：汇聚与挑战
Yuxin Yang,Yueqi Li,Longhua Tang et al.
Yuxin Yang et al.
Single-molecule bioelectronic sensing, a groundbreaking domain in biological research, has revolutionized our understanding of molecules by revealing deep insights into fundamental biological processes. The advent of emergent technologies, ...
Triplet-Triplet Annihilation-Based Photon Upconversion with a Macrocyclic Parallel Dimer [0.03%]
基于巨环型平行二聚体的三重态-三重态湮灭上转换
Catherine H Mulyadi,Masanori Uji,Bhavesh Parmar et al.
Catherine H Mulyadi et al.
The integration of multiple chromophore units into a single molecule is expected to improve the performance of photon upconversion based on triplet-triplet annihilation (TTA-UC) that can convert low energy photons to higher energy photons a...
Recent Progress in Electrocatalytic Conversion of Lignin: From Monomers, Dimers, to Raw Lignin [0.03%]
近期关于木质素电催化转化的研究进展：从中性单体到二聚体再到原始木质素
Xiang Liu,Ye Wang,Haohong Duan
Xiang Liu
Lignin, as the second largest renewable biomass resource in nature, has increasingly received significant interest for its potential to be transformed into valuable chemicals, potentially contributing to carbon neutrality. Among different a...
α,β-Dehydroamino Acid Synthesis through Proline-Catalyzed Aldol Condensation with a Glycine Schiff Base [0.03%]
脯氨酸催化甘氨酸席夫碱与丙二醛 aldol 缩合反应构建α,β-去氢氨基酸骨架
Jun Sawamura,Daikan Ieiri,Ryo Yazaki et al.
Jun Sawamura et al.
A general protocol for the synthesis of α,β-dehydroamino acids and their peptides was developed. Proline efficiently catalyzed an aldol condensation reaction of a glycine Schiff base with a variety of aldehydes. The hydroxy group on the b...
A Trade-off between Solvation and Collision Activation in Steering Competing E2 and SN2 Dynamics [0.03%]
溶剂化与碰撞活化的权衡：指导E2和SN2动力学竞争反应的影响因素
Hongyi Wang,Xu Liu,Siwei Zhao et al.
Hongyi Wang et al.
The prototypical E2 elimination and SN2 substitution reactions between microsolvated fluoride and ethyl bromide show unexpected dynamic behaviors in mechanistic evolution driven by solvation and collision activation. Considering the steric ...
Synthesis, Structures, and Chiroptical Properties of NBN-Doped Helicenes with Boron Atoms in the Inner Rims [0.03%]
氮硼杂化内螺烯的合成、结构及其圆二色性性质研究
Weiwen Zhuang,Yujian Liu,Ziqi Deng et al.
Weiwen Zhuang et al.
The precise synthesis of helicenes with topologically defined length and specific heteroatomic perturbation in the screw-like conjugated skeletons plays an emerging role in the manipulation of chiral materials. Facile, selective, and progra...