Multi-scale simulations for materials and life sciences

Frédéric Castet, Benoît Champagne, Masayoshi Nakano, Hideaki Takahashi

Research output: Contribution in Book/Catalog/Report/Conference proceedingConference contribution

Abstract

Molecular modehng is playing an increasing role in materials and life sciences. The "multi-scale simulations for materials and life sciences" symposium will review recent method developments and their applications ranging from small building blocks to large supramolecular assemblies, biomacromolecules and nanomaterials. It will cover reactivity aspects in these systems, as well as theoretical characterizations of their many optical, electronic, and magnetic properties. After a brief general introduction, we illustrate in this paper some aspects of the research in this broad field by giving examples of our recent achievements within the three main topics tackled during the symposium, i.e. the simulation of nonlinear optical properties of molecules and molecular aggregates, the charge and energy transfer properties in materials, as well as quantum chemical simulations in biological media.

Original languageEnglish
Title of host publicationAIP Conference Proceedings
Pages350-378
Number of pages29
Volume963
Edition1
DOIs
Publication statusPublished - 1 Dec 2007
EventInternational Conference on Computational Methods in Science and Engineering 2007, ICCMSE 2007 - Corfu, Greece
Duration: 25 Sep 200730 Sep 2007

Conference

ConferenceInternational Conference on Computational Methods in Science and Engineering 2007, ICCMSE 2007
Country/TerritoryGreece
CityCorfu
Period25/09/0730/09/07

Keywords

  • Materials and life sciences
  • Multi-scale simulations

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