Environmental and Molecular Science Laboratory Arrow

Software · Fri Jun 24 00:00:00 EDT 2016

DOI:https://doi.org/10.11578/dc.20210521.92· OSTI ID:1312891 · Code ID:57275

Arrows is a software package that combines NWChem, SQL and NOSQL databases, email, and social networks (e.g. Twitter, Tumblr) that simplifies molecular and materials modeling and makes these modeling capabilities accessible to all scientists and engineers. EMSL Arrows is very simple to use. The user just emails chemical reactions to [e-mail] and then an email is sent back with thermodynamic, reaction pathway (kinetic), spectroscopy, and other results. EMSL Arrows parses the email and then searches the database for the compounds in the reactions. If a compound isn't there, an NWChem calculation is setup and submitted to calculate it. Once the calculation is finished the results are entered into the database and then results are emailed back.

• Short Name / Acronym: EMSL Arrow
• Project Type: Open Source, No Publicly Available Repository
• Site Accession Number: 7030; IPID 30951-E
• Software Type: Scientific
• License(s): Other
• Programming Language(s): Python
• Research Organization: Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)
• Sponsoring Organization: USDOE

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  Primary Award/Contract Number:

  AC05-76RL01830
• DOE Contract Number: AC05-76RL01830
• Code ID: 57275
• OSTI ID: 1312891
• Country of Origin: United States