Multi-scale simulations for materials and life sciences

Frédéric Castet, Benoît Champagne, Masayoshi Nakano, Hideaki Takahashi

Research output: Chapter in Book/Report/Conference proceedingConference contribution


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 publicationComputational Methods in Science and Engineering - Theory and Computation
Subtitle of host publicationOld Problems and New Challenges, Lectures Presented at the Int. Conf. Computational Methods in Sci. Eng. 2007 ICCMSE 2007
PublisherAmerican Institute of Physics Inc.
Number of pages29
ISBN (Print)9780735404779
Publication statusPublished - 2007 Jan 1
Externally publishedYes
Event5th International Conference on Computational Methods in Science and Engineering, ICCMSE 2007 - Corfu, Greece
Duration: 2007 Sep 252007 Sep 30

Publication series

NameAIP Conference Proceedings
ISSN (Print)0094-243X
ISSN (Electronic)1551-7616


Other5th International Conference on Computational Methods in Science and Engineering, ICCMSE 2007


  • Materials and life sciences
  • Multi-scale simulations

ASJC Scopus subject areas

  • Ecology, Evolution, Behavior and Systematics
  • Ecology
  • Plant Science
  • Physics and Astronomy(all)
  • Nature and Landscape Conservation


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