The Generation and Processing of Quantum Chemical Data at Large Scale: Finding Quantitative Relationships Between the Electronic Structure and the Properties of Functionalized pi-conjugated Compounds

• Research unit: COST
• Project number: C07.0076

Key words (English)

Quantum Chemistry; Molecular Materials; Molecular Design; Grid Computing; Data Analysis

Research programs (English)

COST-Action D37 - Gridchem

Short description (English)

The goal of this research is to contribute to the understanding of the properties of Donor/Acceptor (D/A) functionalized pi-conjugated compounds with potential application in molecular electronics, photonics, or in nanoscience. In order to derive quantitative structure property relationships, we will device a Grid-enabled workflow that allows to process large batches of compounds by means of quantum chemical computation. The data will be archived in a generalized data-format that allows for flexible data analysis (manual or automated). In collaboration with our colleagues of COST Action D37, we hope to contribute towards the standards in order to facilitate the exchange of data and computational procedures.

Further information (English)

Full name of research-institution/enterprise: ETH Zürich Laboratorium für Physikalische Chemie

Partners and International Organizations (English)

AT, BG, CH, CZ, DE, DK, ES, FR, GR, HR, HU, IL, IT, LT, NL, NO, PL, UK

Abstract (English)

The goal of this research was to contribute to the understanding of the properties of Donor/Acceptor (D/A) functionalized pi-conjugated compounds with potential application in molecular electronics, photonics, or in nanoscience. For that matter, a Grid-enabled workflow to create and process large amounts of quantum chemical data (molecular structures and properties) was designed and implemented. The data are archived in an open-source data base (eXist) using a generalized data-format (XML/CML) that allows for flexible data-analysis and -exchange (manual or automated). Using this software infrastructure, we were able to derive structure-property relationships for D/A-functionalized polyactylenes. We were also able to find novel schemes for the derivation of new structure-property relationships to elucidate also the cooperative effect of Donors and Acceptors on the polarizability and other electronic properties of these compounds. This software infrastructure is now also being used to support other data-intense projects, such as the evaluation of novel quantum chemical methods for their use in the context of intermolecular interaction and molecular self-assembly.

References in databases (English)

Swiss Database: COST-DB of the State Secretariat for Education and Research Hallwylstrasse 4 CH-3003 Berne, Switzerland Tel. [phone] Swiss Project-Number: C07.0076