Statistical Analysis of Quantum Chemical Data Using Generalized XML/CML Archives for the Derivation of Molecular Design Rules

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...

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Bibliographic Details
Main Authors: Andreas Elsener, Claire C. M. Samson, Martin P. Brändle, Peter Bühlmann, Hans P. Lüthi
Format: Article
Language:deu
Published: Swiss Chemical Society 2007-04-01
Series:CHIMIA
Subjects:
Data analysis
Electron delocalization
Electronic structure
Molecular design
Workflow
Online Access:https://chimia.ch/chimia/article/view/4301
Description
Summary: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.
ISSN:0009-4293
2673-2424

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