Computational Spectroscopy and Reaction Dynamics
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....
| Main Authors: | , , , |
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| Format: | Article |
| Language: | deu |
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Swiss Chemical Society
2011-05-01
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| Series: | CHIMIA |
| Subjects: | |
| Online Access: | https://www.chimia.ch/chimia/article/view/5017 |
| _version_ | 1819278333366501376 |
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| author | Pierre-Andre Cazade Stephan Lutz Myung Won Lee Markus Meuwly |
| author_facet | Pierre-Andre Cazade Stephan Lutz Myung Won Lee Markus Meuwly |
| author_sort | Pierre-Andre Cazade |
| collection | DOAJ |
| description |
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.
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| first_indexed | 2024-12-24T00:10:20Z |
| format | Article |
| id | doaj.art-a443a48007a84b768d5fafe431858fb8 |
| institution | Directory Open Access Journal |
| issn | 0009-4293 2673-2424 |
| language | deu |
| last_indexed | 2024-12-24T00:10:20Z |
| publishDate | 2011-05-01 |
| publisher | Swiss Chemical Society |
| record_format | Article |
| series | CHIMIA |
| spelling | doaj.art-a443a48007a84b768d5fafe431858fb82022-12-21T17:24:54ZdeuSwiss Chemical SocietyCHIMIA0009-42932673-24242011-05-0165510.2533/chimia.2011.326Computational Spectroscopy and Reaction DynamicsPierre-Andre Cazade0Stephan Lutz1Myung Won Lee2Markus Meuwly3Department of Chemistry, University of Basel, Klingelbergstrasse 80, CH-4056 BaselDepartment of Chemistry, University of Basel, Klingelbergstrasse 80, CH-4056 BaselDepartment of Chemistry, University of Basel, Klingelbergstrasse 80, CH-4056 BaselDepartment of Chemistry, University of Basel, Klingelbergstrasse 80, CH-4056 Basel;, Email: m.meuwly@unibas.ch 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. https://www.chimia.ch/chimia/article/view/5017Computational spectroscopyMolecular dynamics simulationsReaction dynamics |
| spellingShingle | Pierre-Andre Cazade Stephan Lutz Myung Won Lee Markus Meuwly Computational Spectroscopy and Reaction Dynamics CHIMIA Computational spectroscopy Molecular dynamics simulations Reaction dynamics |
| title | Computational Spectroscopy and Reaction Dynamics |
| title_full | Computational Spectroscopy and Reaction Dynamics |
| title_fullStr | Computational Spectroscopy and Reaction Dynamics |
| title_full_unstemmed | Computational Spectroscopy and Reaction Dynamics |
| title_short | Computational Spectroscopy and Reaction Dynamics |
| title_sort | computational spectroscopy and reaction dynamics |
| topic | Computational spectroscopy Molecular dynamics simulations Reaction dynamics |
| url | https://www.chimia.ch/chimia/article/view/5017 |
| work_keys_str_mv | AT pierreandrecazade computationalspectroscopyandreactiondynamics AT stephanlutz computationalspectroscopyandreactiondynamics AT myungwonlee computationalspectroscopyandreactiondynamics AT markusmeuwly computationalspectroscopyandreactiondynamics |