{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,1,22]],"date-time":"2026-01-22T17:49:03Z","timestamp":1769104143417,"version":"3.49.0"},"reference-count":15,"publisher":"Wiley","issue":"16","license":[{"start":{"date-parts":[[2016,3,17]],"date-time":"2016-03-17T00:00:00Z","timestamp":1458172800000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#vor"}],"funder":[{"name":"DST-SERB Ramanujan Fellowship","award":["SR\/S2\/RJN-166\/2012"],"award-info":[{"award-number":["SR\/S2\/RJN-166\/2012"]}]},{"name":"DST FAST TRACK - Startup research grant","award":["SB\/FT\/CS-147\/2012 Dt. 27\/12\/2013"],"award-info":[{"award-number":["SB\/FT\/CS-147\/2012 Dt. 27\/12\/2013"]}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J Comput Chem"],"published-print":{"date-parts":[[2016,6,15]]},"abstract":"<jats:p>Density Functional Theory (DFT)\u2010based Global reactivity descriptor calculations have emerged as powerful tools for studying the reactivity, selectivity, and stability of chemical and biological systems. A Python\u2010based 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. \u00a9 2016 Wiley Periodicals, Inc.<\/jats:p>","DOI":"10.1002\/jcc.24356","type":"journal-article","created":{"date-parts":[[2016,3,19]],"date-time":"2016-03-19T07:11:42Z","timestamp":1458371502000},"page":"1505-1510","source":"Crossref","is-referenced-by-count":16,"title":["PyGlobal: A toolkit for automated compilation of DFT\u2010based descriptors"],"prefix":"10.1002","volume":"37","author":[{"given":"Shilpa R.","family":"Nath","sequence":"first","affiliation":[{"name":"Department of Chemistry Institute of Chemical Technology Nathalal Parekh Marg Matunga Mumbai 400019 India"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Sudheer S.","family":"Kurup","sequence":"additional","affiliation":[{"name":"Department of Chemistry Institute of Chemical Technology Nathalal Parekh Marg Matunga Mumbai 400019 India"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Kaustubh A.","family":"Joshi","sequence":"additional","affiliation":[{"name":"Department of Chemistry Institute of Chemical Technology Nathalal Parekh Marg Matunga Mumbai 400019 India"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"311","published-online":{"date-parts":[[2016,3,17]]},"reference":[{"key":"e_1_2_6_1_1","doi-asserted-by":"publisher","DOI":"10.1021\/ja00364a005"},{"key":"e_1_2_6_2_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.436185"},{"key":"e_1_2_6_3_1","doi-asserted-by":"publisher","DOI":"10.1021\/jo302730q"},{"key":"e_1_2_6_4_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.commatsci.2011.09.005"},{"key":"e_1_2_6_5_1","doi-asserted-by":"publisher","DOI":"10.1021\/ct900347f"},{"key":"e_1_2_6_6_1","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.82.20.6723"},{"key":"e_1_2_6_7_1","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.83.22.8440"},{"key":"e_1_2_6_8_1","doi-asserted-by":"publisher","DOI":"10.1021\/ja983494x"},{"key":"e_1_2_6_9_1","doi-asserted-by":"publisher","DOI":"10.1039\/C2RA22886F"},{"key":"e_1_2_6_10_1","doi-asserted-by":"publisher","DOI":"10.1021\/jo800572a"},{"key":"e_1_2_6_11_1","doi-asserted-by":"publisher","DOI":"10.1039\/c1ob05856h"},{"key":"e_1_2_6_12_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.theochem.2008.06.022"},{"key":"e_1_2_6_13_1","unstructured":"G.van Rossum et. al Python Programming Language. 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