Matches in SemOpenAlex for { <https://semopenalex.org/work/W4226175055> ?p ?o ?g. }
Showing items 1 to 91 of
91
with 100 items per page.
- W4226175055 endingPage "828" @default.
- W4226175055 startingPage "819" @default.
- W4226175055 abstract "Abstract Quantum chemical computations generate output files with data. The processing of these data generates results which are presented in a target document, such as a manuscript or supporting information (SI). Several tools and techniques can be employed to facilitate the transfer of data which, otherwise, can be time-consuming with a large number of files. However, depending on the user’s technical knowledge or expertise with the software, additional time has to be invested to set up the software or use the tools. In addition, to the best of the authors’ knowledge, the tools currently available do not provide an option to transfer the data from the output files directly to the target document without the use of custom scripts. The ExcelAutomat tool (Laloo et al. , J. Comput. Aided Mol. Des. 2017, 31, 667 and Laloo et al. , J. Comp. Chem. 2019, 40, 3) is spreadsheet-based and was developed in-house to facilitate the steps involved in the processing of computational files. The tool was adapted to facilitate the generation of SI in an update of ExcelAutomat 1.4. A graphical user interface was designed where the options for the generation of SI can be defined. ExcelAutomat 1.4 is compatible with Microsoft Excel and the open-source LibreOffice Calc. The extensible tool supports various software packages and parameters by interfacing with the cclib library and through built-in codes. The tool provides a method to transfer data from output files directly to a Microsoft Word or LibreOffice Writer document and can reduce the number of steps, tools or technical knowledge needed to generate SI, especially for users who are familiar with Microsoft Excel or LibreOffice Calc." @default.
- W4226175055 created "2022-05-05" @default.
- W4226175055 creator A5026796757 @default.
- W4226175055 creator A5043263132 @default.
- W4226175055 creator A5051952173 @default.
- W4226175055 creator A5059292667 @default.
- W4226175055 date "2022-04-04" @default.
- W4226175055 modified "2023-09-26" @default.
- W4226175055 title "ExcelAutomat 1.4: generation of supporting information" @default.
- W4226175055 cites W1504277857 @default.
- W4226175055 cites W1979368277 @default.
- W4226175055 cites W2017702218 @default.
- W4226175055 cites W2022950330 @default.
- W4226175055 cites W2028046413 @default.
- W4226175055 cites W2053014304 @default.
- W4226175055 cites W2062660762 @default.
- W4226175055 cites W2067718414 @default.
- W4226175055 cites W2086945873 @default.
- W4226175055 cites W2106824077 @default.
- W4226175055 cites W2137788649 @default.
- W4226175055 cites W2297094027 @default.
- W4226175055 cites W2625706651 @default.
- W4226175055 cites W2741276194 @default.
- W4226175055 cites W2790438430 @default.
- W4226175055 cites W2792180805 @default.
- W4226175055 cites W2794037382 @default.
- W4226175055 cites W2888025455 @default.
- W4226175055 cites W3037887493 @default.
- W4226175055 doi "https://doi.org/10.1515/pac-2022-0102" @default.
- W4226175055 hasPublicationYear "2022" @default.
- W4226175055 type Work @default.
- W4226175055 citedByCount "0" @default.
- W4226175055 crossrefType "journal-article" @default.
- W4226175055 hasAuthorship W4226175055A5026796757 @default.
- W4226175055 hasAuthorship W4226175055A5043263132 @default.
- W4226175055 hasAuthorship W4226175055A5051952173 @default.
- W4226175055 hasAuthorship W4226175055A5059292667 @default.
- W4226175055 hasBestOaLocation W42261750551 @default.
- W4226175055 hasConcept C111919701 @default.
- W4226175055 hasConcept C113843644 @default.
- W4226175055 hasConcept C115903868 @default.
- W4226175055 hasConcept C129307140 @default.
- W4226175055 hasConcept C157915830 @default.
- W4226175055 hasConcept C177264268 @default.
- W4226175055 hasConcept C199360897 @default.
- W4226175055 hasConcept C2776303644 @default.
- W4226175055 hasConcept C2777904410 @default.
- W4226175055 hasConcept C37789001 @default.
- W4226175055 hasConcept C41008148 @default.
- W4226175055 hasConcept C519991488 @default.
- W4226175055 hasConcept C61423126 @default.
- W4226175055 hasConcept C77088390 @default.
- W4226175055 hasConcept C89505385 @default.
- W4226175055 hasConcept C9390403 @default.
- W4226175055 hasConceptScore W4226175055C111919701 @default.
- W4226175055 hasConceptScore W4226175055C113843644 @default.
- W4226175055 hasConceptScore W4226175055C115903868 @default.
- W4226175055 hasConceptScore W4226175055C129307140 @default.
- W4226175055 hasConceptScore W4226175055C157915830 @default.
- W4226175055 hasConceptScore W4226175055C177264268 @default.
- W4226175055 hasConceptScore W4226175055C199360897 @default.
- W4226175055 hasConceptScore W4226175055C2776303644 @default.
- W4226175055 hasConceptScore W4226175055C2777904410 @default.
- W4226175055 hasConceptScore W4226175055C37789001 @default.
- W4226175055 hasConceptScore W4226175055C41008148 @default.
- W4226175055 hasConceptScore W4226175055C519991488 @default.
- W4226175055 hasConceptScore W4226175055C61423126 @default.
- W4226175055 hasConceptScore W4226175055C77088390 @default.
- W4226175055 hasConceptScore W4226175055C89505385 @default.
- W4226175055 hasConceptScore W4226175055C9390403 @default.
- W4226175055 hasFunder F4320322920 @default.
- W4226175055 hasIssue "7" @default.
- W4226175055 hasLocation W42261750551 @default.
- W4226175055 hasOpenAccess W4226175055 @default.
- W4226175055 hasPrimaryLocation W42261750551 @default.
- W4226175055 hasRelatedWork W185231604 @default.
- W4226175055 hasRelatedWork W2620712420 @default.
- W4226175055 hasRelatedWork W276008934 @default.
- W4226175055 hasRelatedWork W4226175055 @default.
- W4226175055 hasRelatedWork W4296910916 @default.
- W4226175055 hasRelatedWork W4300438041 @default.
- W4226175055 hasRelatedWork W4312090294 @default.
- W4226175055 hasRelatedWork W4321014582 @default.
- W4226175055 hasRelatedWork W4382562207 @default.
- W4226175055 hasRelatedWork W83892589 @default.
- W4226175055 hasVolume "94" @default.
- W4226175055 isParatext "false" @default.
- W4226175055 isRetracted "false" @default.
- W4226175055 workType "article" @default.