ArticleJournal of chemical theory and computation2025
An Integral-Direct GOSTSHYP Algorithm for the Computation of High Pressure Effects on Molecular and Electronic Structure.
Article in Journal of chemical theory and computation, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 3 papers.
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3 citing papers in PubMed.
- Enhancing Molecular High-Pressure Simulations by Implicit Solvation.The journal of physical chemistry. A · 2026Article
- How to evaluate aromaticity under pressure? Benzene as a benchmark system.Chemical science · 2026Article
- Achieving Pressure Consistency in Mechanochemical Simulations of Chemical Reactions Under Pressure.Journal of computational chemistry · 2025Article
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3 authors.
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Abstract
To simulate the effects of high pressure on molecular and electronic structure, methods based on the polarizable continuum model have emerged as a serious contender to the conventionally employed periodic boundary conditions. In this work, we present a highly efficient integral-direct algorithm for the Gaussians On Surface Tesserae Simulate HYdrostatic Pressure (GOSTSHYP) method. We examine the efficiency of this implementation on large chains of α-d-glucose units. Furthermore, we investigate the effects of high pressure on the binding energy of a supersystem consisting of a buckminster fullerene and a corannulene pincer system, and juxtapose various types of surfaces that constitute the boundary between the molecule and the implicit solvent. Our efficient implementation of the GOSTSHYP model paves the way for large-scale simulations of molecules under pressure.
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