Computational Spectroscopy and Reaction Dynamics

Title
Computational Spectroscopy and Reaction Dynamics
Author(s)
이명원Meuwly, Markus[Meuwly, Markus]Cazade, Pierre-Andre[Cazade, Pierre-Andre]Lutz, Stephan[Lutz, Stephan]
Keywords
VIBRATIONAL-ENERGY RELAXATION; CARBON-MONOXIDE; LIGAND MIGRATION; HEME-PROTEINS; ATOMISTIC SIMULATIONS; ACTIVE-SITE; CYANIDE ION; MYOGLOBIN; CO; HEMOGLOBIN
Issue Date
201105
Publisher
SWISS CHEMICAL SOC
Citation
CHIMIA, v.65, no.5, pp.326 - 329
Abstract
Physico- and bio-chemical processes on the femto- to picosecond time scale are ideally suited to be investigated with all-atom simulations. They include, amongst others, vibrational relaxation, ligand migration in sterically demanding environments (proteins, ices), or vibrational spectra. By comparing with experimental data, the results can be used to obtain an understanding of the mechanisms underlying the observations. Furthermore, most of these processes are sensitive to the intermolecular interactions. Therefore, detailed refinement of such interaction potentials is possible.
URI
http://hdl.handle.net/YU.REPOSITORY/25193http://dx.doi.org/10.2533/chimia.2011.326
ISSN
0009-4293
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기초교육대학 > 교양학부 > Articles
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