ArticleThe Journal of chemical physics2015
Some studies on generalized coordinate sets for polyatomic molecules.
Article in The Journal of chemical physics, 2015. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 2 papers.
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The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
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Who cites it
2 citing papers in PubMed.
- A benchmark for reaction coordinates in the transition path ensemble.The Journal of chemical physics · 2016Article
- Reaction mechanism and reaction coordinates from the viewpoint of energy flow.The Journal of chemical physics · 2016Article
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Authors and funding
2 authors.
Funding
Abstract
Generalized coordinates are widely used in various analyses of the trajectories of polyatomic molecules from molecular dynamics simulations, such as normal mode analysis and force distribution analysis. Here, we presented detailed discussions on the properties of some specific sets of generalized coordinates, which separate translational, rotational, and vibrational motions of a molecule from one another once the trajectories of dynamical systems are known. Efficient methods were suggested for estimating the transformation matrix between generalized and Cartesian coordinates. Some properties of the well-known BAT coordinates (bond length, angle, and torsional coordinates) were discussed as well.
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