Rational design of molecularly engineered biomimetic threshold scale inhibitors

2018 ◽  
Vol 6 (47) ◽  
pp. 24058-24065 ◽  
Author(s):  
Amir Sheikhi ◽  
Na Li ◽  
Søren Leth Mejlsøe ◽  
Enzo Bomal ◽  
Theo G. M. van de Ven ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Rational Design ◽  
Industrial Scale ◽  
Mechanistic Study ◽  
Optimum Structure ◽  
Structure Property ◽  
Structure Property Relationships

We have engineered the molecular structure of dendrimers/dendrons to provide the first mechanistic study on the structure–property relationships of macromolecular antiscalants based on which an optimum structure has been developed to prevail the performance of the most efficient industrial scale inhibitors.

Structural modification strategies for the rational design of red/NIR region BODIPYs

2014 ◽  
Vol 43 (13) ◽  
pp. 4778-4823 ◽  
Author(s):  
Hua Lu ◽  
John Mack ◽  
Yongchao Yang ◽  
Zhen Shen
Keyword(s):  
Rational Design ◽  
Structural Modification ◽  
Photophysical Properties ◽  
Structure Property ◽  
Structure Property Relationships

The structure–property relationships of red/NIR region BODIPY dyes is analyzed, so that trends in their photophysical properties can be readily compared.

scholarly journals Rational design of metal–organic frameworks with anticipated porosities and functionalities

CrystEngComm ◽  
2014 ◽  
Vol 16 (20) ◽  
pp. 4069-4083 ◽  
Author(s):  
Muwei Zhang ◽  
Mathieu Bosch ◽  
Thomas Gentle III ◽  
Hong-Cai Zhou
Keyword(s):  
Rational Design ◽  
Metal Organic Frameworks ◽  
Structure Property ◽  
Systematic Overview ◽  
Structure Property Relationships ◽  
Recent Advances ◽  
Metal Organic

This highlight review will outline the recent advances on rational design of MOFs from both our and other groups based on their structure–property relationships, and provide a systematic overview of different methods for rational design of MOFs with desired porosities and functionalities.

scholarly journals Identifying Structure-Property Relationships through SMILES Syntax Analysis With Self-Attention Mechanism

2018 ◽  
Author(s):  
Shuangjia Zheng ◽  
Xin Yan ◽  
Yuedong Yang ◽  
Jun Xu
Keyword(s):  
Molecular Structure ◽  
Attention Mechanism ◽  
Superior Performance ◽  
Data Sets ◽  
Structure Property ◽  
Structure Representation ◽  
Syntax Analysis ◽  
Structure Property Relationships ◽  
Connection Table ◽  
Structure Property Relationship

<p>Recognizing substructures and their relations embedded in a molecular structure representation is a key process for <a></a><a>structure-activity</a> or structure-property relationship (SAR/SPR) studies. A molecular structure can be either explicitly represented as a connection table (CT) or linear notation, such as SMILES, which is a language describing the connectivity of atoms in the molecular structure. Conventional SAR/SPR approaches rely on partitioning the CT into a set of predefined substructures as structural descriptors. In this work, we propose a new method to identifying SAR/SPR through linear notation (for example, SMILES) syntax analysis with self-attention mechanism, an interpretable deep learning architecture. The method has been evaluated by predicting chemical property, toxicology, and bioactivity from experimental data sets. Our results demonstrate that the method yields superior performance comparing with state-of-art methods. Moreover, the method can produce chemically interpretable results, which can be used for a chemist to design, and synthesize the activity/property improved compounds.</p>

Push-pull type Co(III)corroles: Synthesis, electronic structure and electrochemical catalysis

2021 ◽  
pp. A-I
Author(s):  
Yingjie Niu ◽  
Weihua Zhu ◽  
John Mack ◽  
Nadine Dubazana ◽  
Tebello Nyokong ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Dft Calculations ◽  
Electrochemical Properties ◽  
Rational Design ◽  
Structure Property ◽  
Electrochemical Catalysis ◽  
Highly Efficient ◽  
Structure Property Relationships ◽  
Td Dft ◽  
Push And Pull

The rational design and preparation of three A2B type Co(III)triarylcorroles with push- and pull-substituents are reported. The structure-property relationships were identified by comparing their optically spectroscopic and electrochemical properties to trends predicted in DFT and TD-DFT calculations. The results demonstrate that the Co(III)triarylcorroles are highly efficient catalysts for electrocatalyzed hydrogen evolutions (HERs) and oxygen reductions (ORRs), and that their reactivity can be modulated by changing the meso-B-substituent of the Co(III)Corroles.

Molecular Structure−Property Relationships for Electron-Transfer Rate Attenuation in Redox-Active Core Dendrimers

1999 ◽  
Vol 121 (43) ◽  
pp. 9958-9966 ◽  
Author(s):  
Christopher B. Gorman ◽  
Jennifer C. Smith ◽  
Michael W. Hager ◽  
Brandon L. Parkhurst ◽  
Hanna Sierzputowska-Gracz ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Electron Transfer ◽  
Transfer Rate ◽  
Structure Property ◽  
Electron Transfer Rate ◽  
Structure Property Relationships ◽  
Redox Active ◽  
Active Core

Structure-Performance Correlations in Electrochromic Behaviors of Terpyridine-Metal Hybrid Materials

2016 ◽  
Vol 852 ◽  
pp. 156-163 ◽  
Author(s):  
Jia Wei Yang ◽  
Xian Ge Xie ◽  
Xiao Mei Wang ◽  
Chang Qing Ye ◽  
Yu Yang Zhou
Keyword(s):  
Molecular Structure ◽  
Charge Transfer ◽  
Metal Ions ◽  
Structure Property ◽  
Reversible Change ◽  
Absorption Intensity ◽  
Coloration Efficiency ◽  
Structure Property Relationships ◽  
Ligand Charge Transfer ◽  
Terpyridine Ligands

Exploring the structure-property relationships is a fundamental but significant work for the design of new molecular. Rationaly designing of electrochromic materials that can switch rapidly and durably requires sophisticated understanding of the correlations between molecular structure and the performance. This work presents four electro-polymerizable metallosupramolecular coordinations self-assembled from triphenylamine-based terpyridine ligands and metal ions (Fe2+, Ru2+). The polymerized metal complexes can exhibit reversible change of the metal-to-ligand charge transfer (MLCT) absorption intensity. Along with the increase of voltage, the intensity of MLCT absorption peaks gradually reduced to disappear. Structure/performance correlations in electrochromic performance, especially the influence of different ligands and metal ions upon the coloration efficiency have been discussed.

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