Chemical Hieroglyphs: Abstract Depiction of Complex Void Space Topology of Nanoporous Materials

Theisen, Kevin; Smit, Berend; Harańczyk, Maciej

doi:10.1021/ci900451v

Cited by 12 publications

(14 citation statements)

References 29 publications

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“…In 2010, Haranczyk and co-workers developed a special abstract two-dimensional graph, that is, the T-ring graph, to depict important topological and geometrical features of zeolite frameworks . A T-ring graph is composed of nodes and edges.…”

Section: Structure Descriptionmentioning

confidence: 99%

New Stories of Zeolite Structures: Their Descriptions, Determinations, Predictions, and Evaluations

2014

Chem. Rev.

503

327

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Section: Structure Descriptionmentioning

confidence: 99%

New Stories of Zeolite Structures: Their Descriptions, Determinations, Predictions, and Evaluations

2014

Chem. Rev.

503

327

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“…These allow us to believe that the natural tiling approach and the NBU concept will essentially facilitate the crystallochemical analysis of zeolites (including extra-large-pore zeolite-type frameworks) and search for new microporous and mesoporous materials. One application has been recently proposed by Haranczyk and co-workers; they showed that zeolite natural tilings produce an abstract depiction of the complex void space topology.…”

Section: Discussionmentioning

confidence: 99%

Natural Tilings for Zeolite-Type Frameworks

et al. 2010

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The concept of natural tiling is applied to find primitive cages in all 194 types of the zeolite frameworks currently collected in the Zeolite Framework Database. Natural tile is considered as a new type of the zeolite building unit (natural building unit, NBU) that has a number of advantages over other polyhedral building units. (i) The choice of the NBU is unambiguous and can easily be done for the framework of any complexity by computer methods. (ii) NBUs fill the crystal space; the framework is completely composed by the NBUs. (iii) NBUs enumerate all minimal cavities in the framework; all larger cages can be obtained by gluing NBUs. (iv) The NBU faces enumerate all windows in the framework. It is shown that the natural tiling approach provides a universal classification scheme that can be used for all zeolite-type structures to find resemblances in their organization. The natural tiles and tilings as well as their topological properties are catalogued, and a number of resemblance schemes are proposed between NBUs and other types of zeolite building units. Two kinds of close similarity between zeolite frameworks are revealed, signature-equal zeolites that have the same tiling signature and tile-equal zeolites built of the same types of NBUs.

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“…Work in this area has led to the prediction of crystal structures of inorganic molecules, [92][93][94][95] as well as the development of methods for visualizing and identifying potential porous materials. 96,97 The simplest QSPR approaches are based on linear regression models, but more sophisticated forms which incorporate genetic algorithms, artificial neural networks, and the Gaussian processes technique have been developed in recent years. 12,[98][99][100] Several other techniques in cheminformatics have been used for the identification of leads not related to regression models.…”

Section: Cheminformatics Modellingmentioning

confidence: 99%

Accelerated computational discovery of high-performance materials for organic photovoltaics by means of cheminformatics

Olivares‐Amaya

Amador‐Bedolla

Hachmann

et al. 2011

Energy Environ. Sci.

185

166

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In this perspective we explore the use of strategies from drug discovery, pattern recognition, and machine learning in the context of computational materials science. We focus our discussion on the development of donor materials for organic photovoltaics by means of a cheminformatics approach. These methods enable the development of models based on molecular descriptors that can be correlated to the important characteristics of the materials. Particularly, we formulate empirical models, parametrized using a training set of donor polymers with available experimental data, for the important current-voltage and efficiency characteristics of candidate molecules. The descriptors are readily computed which allows us to rapidly assess key quantities related to the performance of organic photovoltaics for many candidate molecules. As part of the Harvard Clean Energy Project, we use this approach to quickly obtain an initial ranking of its molecular library with 2.6 million candidate compounds. Our method reveals molecular motifs of particular interest, such as the benzothiadiazole and thienopyrrole moieties, which are present in the most promising set of molecules.

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Chemical Hieroglyphs: Abstract Depiction of Complex Void Space Topology of Nanoporous Materials

Cited by 12 publications

References 29 publications

New Stories of Zeolite Structures: Their Descriptions, Determinations, Predictions, and Evaluations

New Stories of Zeolite Structures: Their Descriptions, Determinations, Predictions, and Evaluations

Natural Tilings for Zeolite-Type Frameworks

Accelerated computational discovery of high-performance materials for organic photovoltaics by means of cheminformatics

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