Sign in to use this feature.

Years

Between: -

Subjects

remove_circle_outline
remove_circle_outline
remove_circle_outline

Journals

Article Types

Countries / Regions

Search Results (1)

Search Parameters:
Keywords = data handling in catalyst discovery

Order results
Result details
Results per page
Select all
Export citation of selected articles as:
21 pages, 4915 KB  
Review
Functional and Material Properties in Nanocatalyst Design: A Data Handling and Sharing Problem
by Daniel Lach, Uladzislau Zhdan, Adam Smolinski and Jaroslaw Polanski
Int. J. Mol. Sci. 2021, 22(10), 5176; https://doi.org/10.3390/ijms22105176 - 13 May 2021
Cited by 8 | Viewed by 4436
Abstract
(1) Background: Properties and descriptors are two forms of molecular in silico representations. Properties can be further divided into functional, e.g., catalyst or drug activity, and material, e.g., X-ray crystal data. Millions of real measured functional property records are available for drugs or [...] Read more.
(1) Background: Properties and descriptors are two forms of molecular in silico representations. Properties can be further divided into functional, e.g., catalyst or drug activity, and material, e.g., X-ray crystal data. Millions of real measured functional property records are available for drugs or drug candidates in online databases. In contrast, there is not a single database that registers a real conversion, TON or TOF data for catalysts. All of the data are molecular descriptors or material properties, which are mainly of a calculation origin. (2) Results: Here, we explain the reason for this. We reviewed the data handling and sharing problems in the design and discovery of catalyst candidates particularly, material informatics and catalyst design, structural coding, data collection and validation, infrastructure for catalyst design and the online databases for catalyst design. (3) Conclusions: Material design requires a property prediction step. This can only be achieved based on the registered real property measurement. In reality, in catalyst design and discovery, we can observe either a severe functional property deficit or even property famine. Full article
(This article belongs to the Special Issue Physical Analysis of Nanomaterials)
Show Figures

Figure 1

Back to TopTop