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Title: Bridging experiment and theory: A template for unifying NMR data and electronic structure calculations

Abstract

Here, the testing of theoretical models with experimental data is an integral part of the scientific method, and a logical place to search for new ways of stimulating scientific productivity. Often experiment/theory comparisons may be viewed as a workflow comprised of well-defined, rote operations distributed over several distinct computers, as exemplified by the way in which predictions from electronic structure theories are evaluated with results from spectroscopic experiments. For workflows such as this, which may be laborious and time consuming to perform manually, software that could orchestrate the operations and transfer results between computers in a seamless and automated fashion would offer major efficiency gains. Such tools also promise to alter how researchers interact with data outside their field of specialization by, e.g., making raw experimental results more accessible to theorists, and the outputs of theoretical calculations more readily comprehended by experimentalists.

Authors:
 [1];  [1];  [2]
  1. Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
  2. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
Publication Date:
Research Org.:
Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
1249362
Alternate Identifier(s):
OSTI ID: 1379080
Report Number(s):
PNNL-SA-111831
Journal ID: ISSN 1758-2946; PII: 120
Grant/Contract Number:  
AC05-76RL01830; AC02-05CH11231
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
Journal of Cheminformatics
Additional Journal Information:
Journal Volume: 8; Journal Issue: 1; Journal ID: ISSN 1758-2946
Publisher:
Chemistry Central Ltd.
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; scientific workflow; NMR spectroscopy; electronic structure theory

Citation Formats

Brown, David M. L., Cho, Herman, and de Jong, Wibe A.. Bridging experiment and theory: A template for unifying NMR data and electronic structure calculations. United States: N. p., 2016. Web. doi:10.1186/s13321-016-0120-z.
Brown, David M. L., Cho, Herman, & de Jong, Wibe A.. Bridging experiment and theory: A template for unifying NMR data and electronic structure calculations. United States. doi:10.1186/s13321-016-0120-z.
Brown, David M. L., Cho, Herman, and de Jong, Wibe A.. Tue . "Bridging experiment and theory: A template for unifying NMR data and electronic structure calculations". United States. doi:10.1186/s13321-016-0120-z. https://www.osti.gov/servlets/purl/1249362.
@article{osti_1249362,
title = {Bridging experiment and theory: A template for unifying NMR data and electronic structure calculations},
author = {Brown, David M. L. and Cho, Herman and de Jong, Wibe A.},
abstractNote = {Here, the testing of theoretical models with experimental data is an integral part of the scientific method, and a logical place to search for new ways of stimulating scientific productivity. Often experiment/theory comparisons may be viewed as a workflow comprised of well-defined, rote operations distributed over several distinct computers, as exemplified by the way in which predictions from electronic structure theories are evaluated with results from spectroscopic experiments. For workflows such as this, which may be laborious and time consuming to perform manually, software that could orchestrate the operations and transfer results between computers in a seamless and automated fashion would offer major efficiency gains. Such tools also promise to alter how researchers interact with data outside their field of specialization by, e.g., making raw experimental results more accessible to theorists, and the outputs of theoretical calculations more readily comprehended by experimentalists.},
doi = {10.1186/s13321-016-0120-z},
journal = {Journal of Cheminformatics},
number = 1,
volume = 8,
place = {United States},
year = {Tue Feb 09 00:00:00 EST 2016},
month = {Tue Feb 09 00:00:00 EST 2016}
}

Journal Article:
Free Publicly Available Full Text
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Works referenced in this record:

NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations
journal, September 2010

  • Valiev, M.; Bylaska, E. J.; Govind, N.
  • Computer Physics Communications, Vol. 181, Issue 9, p. 1477-1489
  • DOI: 10.1016/j.cpc.2010.04.018