ArticleThe journal of physical chemistry. A2025
Using Conformational Sampling to Model Spectral and Structural Changes of Molecules at Elevated Pressures.
Article in The journal of physical chemistry. A, 2025. 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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Who cites it
2 citing papers in PubMed.
- A Theoretical Study of Clorsulon-Imprinted Polypyrrole: Modeling Complementary Cavity Formation and Rebinding of Clorsulon.ACS measurement science au · 2026Article
- Enhancing Molecular High-Pressure Simulations by Implicit Solvation.The journal of physical chemistry. A · 2026Article
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Authors and funding
3 authors.
Funding
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Abstract
Conformational sampling is nowadays a standard routine in computational chemistry. Within this work, we present a method to perform conformational sampling for systems exposed to elevated pressures within the CREST program, allowing us to model pressure-induced changes of molecular ensembles and structural parameters. For this purpose, we extend the molecular Hamiltonian with the PV (pressure times volume) term, using the solvent-accessible volume. The volume computation is performed within the new standalone library libpvol. A first application shows good agreement with experimental data and provides a reasonable explanation for severe pressure-induced structural and spectroscopic changes of the molecules dichloroethane and tetra(4-methoxyphenyl)ethylene.
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Registered trials
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