TY - GEN
T1 - Multi-scale simulations for materials and life sciences
AU - Castet, Frédéric
AU - Champagne, Benoît
AU - Nakano, Masayoshi
AU - Takahashi, Hideaki
PY - 2007
Y1 - 2007
N2 - Molecular modeling 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.
AB - Molecular modeling 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.
UR - http://www.scopus.com/inward/record.url?scp=71449099624&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=71449099624&partnerID=8YFLogxK
U2 - 10.1063/1.2836062
DO - 10.1063/1.2836062
M3 - Conference contribution
AN - SCOPUS:71449099624
SN - 9780735404786
T3 - AIP Conference Proceedings
SP - 285
EP - 286
BT - Computation in Modern Science and Engineering - Proceedings of the International Conference on Computational Methods in Science and Engineering 2007 (ICCMSE 2007)
PB - American Institute of Physics Inc.
T2 - International Conference on Computational Methods in Science and Engineering 2007, ICCMSE 2007
Y2 - 25 September 2007 through 30 September 2007
ER -