Using conformational sampling to model spectral and structural changes of molecules at elevated pressures
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 str...
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| Main Authors: | , , |
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| Format: | Article (Journal) |
| Language: | English |
| Published: |
27 February 2025
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| In: |
The journal of physical chemistry. A, Molecules, clusters, and aerosols
Year: 2025, Volume: 129, Issue: 8, Pages: 2108-2116 |
| ISSN: | 1520-5215 |
| DOI: | 10.1021/acs.jpca.4c08065 |
| Online Access: | Verlag, kostenfrei, Volltext: https://doi.org/10.1021/acs.jpca.4c08065
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| Author Notes: | Felix Zeller, Philipp Pracht, and Tim Neudecker |
| Summary: | 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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| Item Description: | Online veröffentlicht: 12. Februar 2025 Gesehen am 24.07.2025 |
| Physical Description: | Online Resource |
| ISSN: | 1520-5215 |
| DOI: | 10.1021/acs.jpca.4c08065 |