ArticleTheoretical chemistry accounts2021
A revised formulation of the generalized subsystem vibrational analysis (GSVA).
Article in Theoretical chemistry accounts, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 4 papers.
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4 citing papers in PubMed.
- Local Vibrational Mode Analysis of Phonon Dispersion Relations in Crystals.Journal of chemical theory and computation · 2026Article
- Exploring Jahn-Teller distortions: a local vibrational mode perspective.Journal of molecular modeling · 2024Article
- Estimation of frequency factors for the calculation of kinetic isotope effects from classical and path integral free energy simulations.The Journal of chemical physics · 2023Article
- Characterization of glycosylation regulator-mediated glycosylation modification patterns and tumor microenvironment infiltration in hepatocellular carcinoma.Frontiers in genetics · 2022Article
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5 authors.
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Abstract
In this work, a simplified formulation of our recently developed generalized subsystem vibrational analysis (GSVA) for obtaining intrinsic fragmental vibrations (J Chem Theory Comput 14:2558, 2018) is presented. In contrast to the earlier implementation, which requires the explicit definition of a non-redundant set of internal coordinate parameters to be constructed for the subsystem, the new implementation circumvents this process by employing massless Eckart conditions to the subsystem fragment paired with a Gram-Schmidt orthogonalization to span the same internal vibration space indirectly. This revised version of GSVA (rev-GSVA) can be applied to equilibrium structure as well as transition state structure, and it has been incorporated into the open-source package UniMoVib (https://github.com/zorkzou/UniMoVib). SUPPLEMENTARY INFORMATION: The online version contains supplementary material available at 10.1007/s00214-021-02727-y.
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