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Formulated products represent a particular class of complex chemical products, and their design is typically based on experience and extensive experimentation. Although still at an early stage, and despite that their potential is not fully accessed and not fully used by the industry, computer-aided design (CAD) methods and tools offer many possibilities in the design of formulated products. The CAD methodology based on computerized models enables the formulation chemists to speed up the design process, without completely replacing experiments.In this work, we summarize previous studies in the field and present important elements of the CAD framework, emphasizing estimation methods for key target properties, link to specifications, and finally, some case studies will illustrate how the CAD framework can be used in practice for formulated products. 相似文献
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In this paper, the implementation of research-oriented teaching mode in coordination chemistry was introduced, including the strategies, main contents and evaluation. 相似文献
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《Mendeleev Communications》2022,32(1):52-53
Reactions of (Me3Si)3SnK with Cp2MCl2 (M = Zr, Hf) give the respective stannylated metallocene chlorides. These complexes display a tendency to eliminate bis(trimethylsilyl)-stannylene under Cp2M(Cl)SiMe3 formation. 相似文献
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《Discrete Mathematics》2022,345(11):112983
We determine the 22 isomorphism classes of 4-GDDs with group type and compare their automorphism groups. We also observe for the first time an example of a three dimensional Pasch triangle in a GDD. 相似文献
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《Journal of Pure and Applied Algebra》2022,226(11):107116
It was proved in [4] that every group ring of a torsion abelian group over a commutative local ring is a semi-clean ring. It was asked in [4] whether every group ring of a torsion abelian group over a commutative clean ring is a semi-clean ring and whether every group ring of a torsion abelian group over a commutative semi-clean ring is a semi-clean ring. In this paper, we give a positive answer to question 1 and a negative answer to question 2. 相似文献
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Dr. Xianghe Meng Xingyu Zhang Qingxiong Liu Dr. Zhengyang Zhou Dr. Xingxing Jiang Prof. Yonggang Wang Prof. Zheshuai Lin Prof. Mingjun Xia 《Angewandte Chemie (Weinheim an der Bergstrasse, Germany)》2023,135(1):e202214848
Nonlinear optical (NLO) crystal, which simultaneously exhibits strong second-harmonic-generation (SHG) response and desired optical anisotropy, is a core optical material accessible to the modern optoelectronics. Accompanied by strong SHG effect in a NLO crystal, a contradictory problem of overlarge birefringence is ignored, leading to low frequency doubling efficiency and poor beam quality. Herein, a series of rare earth cyanurates RE5(C3N3O3)(OH)12 (RE=Y, Yb, Lu) were successfully characterized by 3D electron diffraction technique. Based on a “three birds with one stone” strategy, they enable the simultaneous fulfillment of strong SHG responses (2.5–4.2× KH2PO4), short UV cutoff (ca. 220 nm) and applicable birefringence (ca. 0.15 at 800 nm) by the introduction of rare earth coordination control of π-conjugated (C3N3O3)3− anions. These findings provide high-performance short-wavelength NLO materials and highlight the exploration of cyanurates as a new research area. 相似文献