Statistical Analysis of Quantum Chemical Data Using Generalized XML/CML Archives for the Derivation of Molecular Design Rules
In this work we describe a highly automated procedure ('workflow') for the analysis of electronic and molecular structure data obtained from quantum chemical computations. The data generated as part of this workflow are archived in an XML/CML database. These data are processed by...
| Main Authors: | , , , , |
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| Format: | Article |
| Language: | deu |
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Swiss Chemical Society
2007-04-01
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| Series: | CHIMIA |
| Subjects: | |
| Online Access: | https://chimia.ch/chimia/article/view/4301 |
| _version_ | 1811320347173060608 |
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| author | Andreas Elsener Claire C. M. Samson Martin P. Brändle Peter Bühlmann Hans P. Lüthi |
| author_facet | Andreas Elsener Claire C. M. Samson Martin P. Brändle Peter Bühlmann Hans P. Lüthi |
| author_sort | Andreas Elsener |
| collection | DOAJ |
| description |
In this work we describe a highly automated procedure ('workflow') for the analysis of electronic and molecular structure data obtained from quantum chemical computations. The data generated as part of this workflow are archived in an XML/CML database. These data are processed by means
of statistical analysis. This production and analysis machinery is applied towards the interference of dependencies between the electron delocalization and the properties of functionalized linearly ?-conjugated compounds. This information is the source for the generation of rules or knowledge
applicable in the rational design of functional materials.
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| first_indexed | 2024-04-13T12:57:55Z |
| format | Article |
| id | doaj.art-bf4e58bceb674e13ace55593a90015ce |
| institution | Directory Open Access Journal |
| issn | 0009-4293 2673-2424 |
| language | deu |
| last_indexed | 2024-04-13T12:57:55Z |
| publishDate | 2007-04-01 |
| publisher | Swiss Chemical Society |
| record_format | Article |
| series | CHIMIA |
| spelling | doaj.art-bf4e58bceb674e13ace55593a90015ce2022-12-22T02:46:00ZdeuSwiss Chemical SocietyCHIMIA0009-42932673-24242007-04-0161410.2533/chimia.2007.165Statistical Analysis of Quantum Chemical Data Using Generalized XML/CML Archives for the Derivation of Molecular Design RulesAndreas ElsenerClaire C. M. SamsonMartin P. BrändlePeter BühlmannHans P. Lüthi In this work we describe a highly automated procedure ('workflow') for the analysis of electronic and molecular structure data obtained from quantum chemical computations. The data generated as part of this workflow are archived in an XML/CML database. These data are processed by means of statistical analysis. This production and analysis machinery is applied towards the interference of dependencies between the electron delocalization and the properties of functionalized linearly ?-conjugated compounds. This information is the source for the generation of rules or knowledge applicable in the rational design of functional materials. https://chimia.ch/chimia/article/view/4301Data analysisElectron delocalizationElectronic structureMolecular designWorkflow |
| spellingShingle | Andreas Elsener Claire C. M. Samson Martin P. Brändle Peter Bühlmann Hans P. Lüthi Statistical Analysis of Quantum Chemical Data Using Generalized XML/CML Archives for the Derivation of Molecular Design Rules CHIMIA Data analysis Electron delocalization Electronic structure Molecular design Workflow |
| title | Statistical Analysis of Quantum Chemical Data Using Generalized XML/CML Archives for the Derivation of Molecular Design Rules |
| title_full | Statistical Analysis of Quantum Chemical Data Using Generalized XML/CML Archives for the Derivation of Molecular Design Rules |
| title_fullStr | Statistical Analysis of Quantum Chemical Data Using Generalized XML/CML Archives for the Derivation of Molecular Design Rules |
| title_full_unstemmed | Statistical Analysis of Quantum Chemical Data Using Generalized XML/CML Archives for the Derivation of Molecular Design Rules |
| title_short | Statistical Analysis of Quantum Chemical Data Using Generalized XML/CML Archives for the Derivation of Molecular Design Rules |
| title_sort | statistical analysis of quantum chemical data using generalized xml cml archives for the derivation of molecular design rules |
| topic | Data analysis Electron delocalization Electronic structure Molecular design Workflow |
| url | https://chimia.ch/chimia/article/view/4301 |
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