Europe PMC

This website requires cookies, and the limited processing of your personal data in order to function. By using the site you are agreeing to this as outlined in our privacy notice and cookie policy.

PyGlobal: A toolkit for automated compilation of DFT-based descriptors.

Author information

Affiliations

  • 1. Department of Chemistry, Institute of Chemical Technology, Nathalal Parekh Marg, Matunga, Mumbai, 400019, India.
      Authors
    • Nath SR 1
    • Kurup SS 1
    • Joshi KA 1
    (3 authors)

ORCIDs linked to this article

Journal of Computational Chemistry, 17 Mar 2016, 37(16):1505-1510
https://doi.org/10.1002/jcc.24356 PMID: 26990776 

Abstract 

Density Functional Theory (DFT)-based Global reactivity descriptor calculations have emerged as powerful tools for studying the reactivity, selectivity, and stability of chemical and biological systems. A Python-based module, PyGlobal has been developed for systematically parsing a typical Gaussian outfile and extracting the relevant energies of the HOMO and LUMO. Corresponding global reactivity descriptors are further calculated and the data is saved into a spreadsheet compatible with applications like Microsoft Excel and LibreOffice. The efficiency of the module has been accounted by measuring the time interval for randomly selected Gaussian outfiles for 1000 molecules. © 2016 Wiley Periodicals, Inc.

Full text links 

Read article at publisher's site: https://doi.org/10.1002/jcc.24356

References 

Articles referenced by this article (15)

Show 5 more references (10 of 15)

Citations & impact 

Impact metrics

3
Citations
Jump to Citations

Citations of article over time

Smart citations by scite.ai
Smart citations by scite.ai include citation statements extracted from the full text of the citing article. The number of the statements may be higher than the number of citations provided by EuropePMC if one paper cites another multiple times or lower if scite has not yet processed some of the citing articles.
Explore citation contexts and check if this article has been supported or disputed.
https://scite.ai/reports/10.1002/jcc.24356

Supporting
Mentioning
Contrasting
0
6
0

Article citations

Similar Articles 

To arrive at the top five similar articles we use a word-weighted algorithm to compare words from the Title and Abstract of each citation.

Funding 

Funders who supported this work.

DST FAST TRACK - Startup research grant (1)

DST-SERB Ramanujan Fellowship (1)