2014
DOI: 10.1002/cpe.3292
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Quantum chemical meta‐workflows in MoSGrid

Abstract: Summary Quantum chemical workflows can be built up within the science gateway Molecular Simulation Grid. Complex workflows required by the end users are dissected into smaller workflows that can be combined freely to larger meta‐workflows. General quantum chemical workflows are described here as well as the real use case of a spectroscopic analysis resulting in an end‐user desired meta‐workflow. All workflow features are implemented via Web Services Parallel Grid Runtime and Developer Environment and submitted… Show more

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Cited by 20 publications
(10 citation statements)
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“…NBO calculations were accomplished with use of the program suite NBO 6.0 , , . Some of these calculations were performed within the MoSGrid environment …”
Section: Methodsmentioning
confidence: 99%
“…NBO calculations were accomplished with use of the program suite NBO 6.0 , , . Some of these calculations were performed within the MoSGrid environment …”
Section: Methodsmentioning
confidence: 99%
“…Solvent models have been used as implemented in Gaussian09 . Some of these calculations have been performed within the MoSGrid environment …”
Section: Theoretical Methodsmentioning
confidence: 99%
“…NBO calculations were accomplished using the program suite NBO 6.0 [86][87][88]. Some of these calculations have been performed within the MoSGrid environment [98][99][100].…”
Section: Computational Detailsmentioning
confidence: 99%