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Open Access Computational Design of Molecular Properties: Spotlight on Accuracy and Tuning

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The Laboratory for Computational Molecular Design at ISIC devises original and accurate methodologies to establish, in silico, key structure–property relationships of large chemical systems with particular emphasis on those associated with π-conjugated framework. Herein, we discuss two specific focuses of our activities: i) the development of accurate formalisms based on Kohn-Sham density functional theory to achieve quantitative results for the energies and geometries of extended systems featuring weak interactions and ii) the introduction of schemes to probe and tune the effect of intra- and intermolecular charge transfer on molecular properties. The proposed methodologies are ideally designed to tackle and resolve some of today's relevant aspects associated with the properties of π-conjugated molecules, such as identifying relationships resulting in high stacking capacities, proposing more stable alternative topologies to large acenes, and analyzing the course of reaction involving assemblies of π-conjugated molecules.

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Keywords: DENSITY FUNCTIONAL THEORY; MOLECULAR PROPERTIES; STRUCTURE-PROPERTY RELATIONSHIPS

Document Type: Research Article

Affiliations: Laboratory for Computational Molecular Design, Institut des Sciences et Ingénierie Chimiques, Ecole Polytechnique Fédérale de Lausanne, CH-1015 Lausanne

Publication date: September 1, 2011

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  • International Journal for Chemistry and Official Membership Journal of the Swiss Chemical Society (SCS) and its Divisions

    CHIMIA, a scientific journal for chemistry in the broadest sense, is published 10 times a year and covers the interests of a wide and diverse readership. Contributions from all fields of chemistry and related areas are considered for publication in the form of Review Articles and Notes. A characteristic feature of CHIMIA are the thematic issues, each devoted to an area of great current significance.

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