ArticleJournal of chemical theory and computation2023
Molecular Dynamics of Artificially Pair-Decoupled Systems: An Accurate Tool for Investigating the Importance of Intramolecular Couplings.
Article in Journal of chemical theory and computation, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 1 paper.
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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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1 citing paper in PubMed.
- Vibrational Spectroscopy Through Time Averaged Fourier Transform of Autocorrelated Molecular Dynamics Data: Introducing the Free SEMISOFT Web-Platform.Journal of computational chemistry · 2025Article
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2 authors.
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Abstract
We propose a numerical technique to accurately simulate the vibrations of organic molecules in the gas phase, when pairs of atoms (or, in general, groups of degrees of freedom) are artificially decoupled, so that their motion is instantaneously decorrelated. The numerical technique we have developed is a symplectic integration algorithm that never requires computation of the force but requires estimates of the Hessian matrix. The theory we present to support our technique postulates a pair-decoupling Hamiltonian function, which parametrically depends on a decoupling coefficient α ∈ [0, 1]. The closer α is to 0, the more decoupled the selected atoms. We test the correctness of our numerical method on small molecular systems, and we apply it to study the vibrational spectroscopic features of salicylic acid at the Density Functional Theory
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