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

Authors

  • Andreas Elsener
  • Claire C. M. Samson
  • Martin P. Brändle
  • Peter Bühlmann
  • Hans P. Lüthi

DOI:

https://doi.org/10.2533/chimia.2007.165

Keywords:

Data analysis, Electron delocalization, Electronic structure, Molecular design, Workflow

Abstract

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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Published

2007-04-25

Issue

Vol. 61 No. 4 (2007): Laureates: Awards and Honors Swiss Chemical Society, Fall Meeting 2006

Section

Scientific Articles

License

Copyright (c) 2007 Swiss Chemical Society

Creative Commons License

This work is licensed under a Creative Commons Attribution-NonCommercial 4.0 International License.

How to Cite

[1]
A. Elsener, C. C. M. Samson, M. P. Brändle, P. Bühlmann, H. P. Lüthi, Chimia 2007, 61, 165, DOI: 10.2533/chimia.2007.165.