My Trajectory in Molecular Reaction Dynamics and Spectroscopy
نویسندگان
چکیده
منابع مشابه
The reaction mechanism of Claisen rearrangement obtained by transition state spectroscopy and single direct-dynamics trajectory.
Chemical bond breaking and formation during chemical reactions can be observed using "transition state spectroscopy". Comparing the measurement result of the transition state spectroscopy with the simulation result of single direct-dynamics trajectory, we have elucidated the reaction dynamics of Claisen rearrangement of allyl vinyl ether. Observed the reaction of the neat sample liquid, we have...
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The interaction between propranolol (PROP) and human serum albumin (HSA) was studied in the presence of dimethyl methylphosphonate (DMMP). DMMP is usually considered as a simulant for chemical warfare agents (CWAs). For this purpose fluorescence quenching, resonance light scattering (RLS), synchronous, three-dimensional fluorescence spectroscopy and molecular dynamics (MD) simulation were emplo...
متن کاملEfficient compression of molecular dynamics trajectory files
We investigate whether specific properties of molecular dynamics trajectory files can be exploited to achieve effective file compression. We explore two classes of lossy, quantized compression scheme: "interframe" predictors, which exploit temporal coherence between successive frames in a simulation, and more complex "intraframe" schemes, which compress each frame independently. Our interframe ...
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The recently formulated entangled trajectory molecular dynamics (ETMD) theory is applied to the collinear hydrogen exchange reaction. The reaction probability is calculated for oneand two-dimensional of collinear H+H2 model. It is found that although the results of ETMD are not in good agreement with quantum mechanics simulations, the numerical trend is consistent with each other. PACS: 34.10. ...
متن کاملMolecular Spectra , Reaction Dynamics , Symmetries and Life #
We provide a short review of the work of the group for molecular kinetics and spectroscopy at the Laboratory for Physical Chemistry of ETH Zürich contributing to our understanding of the fundamental physical-chemical primary processes in chemical reactions. After a brief historical introduction, we present a selection of recent progress and thinking in three areas: 1. Experiments in high resolu...
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ژورنال
عنوان ژورنال: Annual Review of Physical Chemistry
سال: 2021
ISSN: 0066-426X,1545-1593
DOI: 10.1146/annurev-physchem-090519-124238