Ba3[Al(PO4)3]: Rational Design of a Promising Deep-UV Transparent SHG Crystal with Balanced Overall Performance Originated from the Condensation of Quartz-Type [Al(PO4)4]9- Units

2021 ◽  
Author(s):  
Zhi Fang ◽  
Chun-Li Hu ◽  
Bing-Ping Yang ◽  
Jiang-Gao Mao
Keyword(s):  
Rational Design ◽  
Design Strategy ◽  
Anionic Group ◽  
Overall Performance ◽  
Deep Uv ◽  
Group Sharing

A new SHG material, Ba3[Al(PO4)3], has been rationally designed by expanding the anionic condensation design strategy from atom-sharing to anionic-group-sharing. As the first Ba3[B(PO4)3]-type acentric phosphate, Ba3[Al(PO4)3] is characterized with...

scholarly journals Engineering the biomimetic cofactors of NMNH for cytochrome P450 BM3 based on binding conformation refinement

RSC Advances ◽  
2021 ◽  
Vol 11 (20) ◽  
pp. 12036-12042
Author(s):  
Yao Liu ◽  
Yalong Cong ◽  
Chuanxi Zhang ◽  
Bohuan Fang ◽  
Yue Pan ◽  
...  
Keyword(s):  
Cytochrome P450 ◽  
Rational Design ◽  
Design Strategy ◽  
Efficient Utilization ◽  
P450 Bm3 ◽  
Binding Conformation ◽  
Cytochrome P450 Bm3

A rational design strategy was proposed to improve the efficient utilization of alternative biomimetic cofactor by P450 BM3 enzyme.

Rational design and crystal structure prediction of ring-fused double-PDI compounds as n-channel organic semiconductors: a DFT study

2021 ◽  
Author(s):  
Suryakanti Debata ◽  
Smruti R. Sahoo ◽  
Rudranarayan Khatua ◽  
Sridhar Sahu
Keyword(s):  
Crystal Structure ◽  
Charge Transport ◽  
Organic Semiconductors ◽  
Structure Prediction ◽  
Rational Design ◽  
Molecular Design ◽  
Design Strategy ◽  
Dft Study ◽  
Crystal Structure Prediction ◽  
Model Compounds

In this study, we present an effective molecular design strategy to develop the n-type charge transport characteristics in organic semiconductors, using ring-fused double perylene diimides (DPDIs) as the model compounds.

Rational design of free-standing 3D porous MXene/rGO hybrid aerogels as polysulfide reservoirs for high-energy lithium–sulfur batteries

2019 ◽  
Vol 7 (11) ◽  
pp. 6507-6513 ◽  
Author(s):  
Jianjun Song ◽  
Xin Guo ◽  
Jinqiang Zhang ◽  
Yi Chen ◽  
Chaoyue Zhang ◽  
...  
Keyword(s):  
Rational Design ◽  
High Energy ◽  
Free Standing ◽  
Shuttle Effect ◽  
Lithium Sulfur Batteries ◽  
Overall Performance ◽  
Hybrid Aerogels ◽  
First Time ◽  
Lithium Sulfur ◽  
Hybrid Aerogel

A Ti3C2Tx MXene/rGO hybrid aerogel is applied for the first time as a free-standing polysulfide reservoir to inhibit the shuttle effect and improve the overall performance of Li–S batteries.

A rational design strategy for protein hormone superagonists

1998 ◽  
Vol 16 (9) ◽  
pp. 871-875 ◽  
Author(s):  
Mathis Grossmann ◽  
Holger Leitolf ◽  
Bruce D. Weintraub ◽  
Mariusz W. Szkudlinski
Keyword(s):  
Rational Design ◽  
Design Strategy

A multi-factors rational design strategy for enhancing the thermostability of Escherichia coli AppA phytase

2013 ◽  
Vol 40 (5) ◽  
pp. 457-464 ◽  
Author(s):  
Baojin Fei ◽  
Hui Xu ◽  
Yu Cao ◽  
Shuhan Ma ◽  
Hongxiu Guo ◽  
...  
Keyword(s):  
Escherichia Coli ◽  
Rational Design ◽  
Design Strategy

scholarly journals Design of Mechanically Flexible Organic Crystals: A Crystal Engineering Approach

2014 ◽  
Vol 70 (a1) ◽  
pp. C648-C648
Author(s):  
Gamidi Krishna ◽  
Ramesh Devarapalli ◽  
Garima Lal ◽  
C. Reddy
Keyword(s):  
Crystal Structures ◽  
Organic Solar Cells ◽  
Crystal Engineering ◽  
Rational Design ◽  
Organic Materials ◽  
Building Blocks ◽  
Design Strategy ◽  
High Plasticity ◽  
Simple Strategy ◽  
Slip Planes

Utilization of organic single crystal materials is increasing day by day owing to their promising applications in organic light emitting diodes [1], organic solar cells, mechanochromic luminescence [2] and tablatability [3] of APIs etc. These desirable functions, especially mechanical properties, can be achieved by imparting soft nature in organic materials, however unfortunately there is no simple strategy to attain this. Till date all the findings are serendipitous discoveries, so a rational design strategy is necessary to accomplish such soft mechanical behavior in molecular crystals. Here we propose a design strategy to attain plastically deformable organic materials by introducing slip planes in the crystal structures. The high plasticity can be achieved by introducing hydrophobic groups, such as t-Bu, -OMe, -Me and multiple –Cl (or) –Br groups on -Ar building blocks, for example on naphthalene diimide (NDI), which leads to the formation of slip planes in the crystal structures (as shown in attached figure), hence facilitate the plastic (irreversible) bending [2].

scholarly journals An Intelligent AIEgen with Nonmonotonic Multi-Responses to Multi-Stimuli

2020 ◽  
Author(s):  
Yujie Tu ◽  
Yeqing Yu ◽  
Diwen Xiao ◽  
Junkai Liu ◽  
zheng zhao ◽  
...  
Keyword(s):  
Rational Design ◽  
Gas Sensing ◽  
Solvent Polarity ◽  
Design Strategy ◽  
Ph Sensing ◽  
Light Emitting ◽  
Stimulus Response ◽  
Donor Acceptor ◽  
Ratiometric Ph Sensing ◽  
Anti Stokes

<p>Intelligent stimulus-response (S/R) systems are the basis of natural process and machine control, and have been intensively explored in biomimetic design, analytical chemistry and biological applications. However, nonmonotonic multi-S/R systems are still rarely studied so far. Now, we propose a rational design strategy to achieve such a unique S/R system by integrating opposite luminescence behaviors in one molecule. When solvent polarity increases, many heterocycles often become more emissive due to the suppression of the proximity effect. However, molecules with donor-acceptor (D-A) structures tend to be less emissive because of the twisted intramolecular charge transfer. Meanwhile, protonation on D/A moieties will weaken/strengthen the D-A interaction to result in blue/red-shifted emissions. By combining a protonatable heterocyclic acceptor and a protonatable donor together in one molecule, we can easily achieve nonmonotonic brightness responses to polarity stimuli and nonmonotonic color responses to pH stimuli. In this work, a simple molecule, namely ASQ is chosen as the model compound to verify the design strategy feasibility. It successfully shows two opposite trends of responses to polarity and pH stimuli, and aggregation-induced emission (AIE) with a nonmonotonic AIE curve. Moreover, the acidified ASQ solution is also a pure organic up-conversion and white-light-emitting system. A new mechanistic viewpoint is established to explain its unique anti-Stokes emission. Besides, ASQ shows multivalent functionalities including albumin protein sensing, ratiometric pH sensing, and amine gas sensing, etc. Therefore, ASQ is proved to be a fundamentally important and versatile functional “intelligent” AIE luminogen with nonmonotonic multi-responses to multi-stimuli. <br></p>

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