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Enhancing Molecular High-Pressure Simulations by Implicit Solvation.

Nico Kißing1, Felix Zeller1, Tim Neudecker1,2,3

  • 1University of Bremen, Institute for Physical and Theoretical Chemistry, Leobener Straße 6, Bremen D-28359 Germany.

The Journal of Physical Chemistry. A
|May 26, 2026
PubMed
Summary
This summary is machine-generated.

We developed a new method to combine pressure simulation models (GOSTSHYP, X-HCFF) with implicit solvation (C-PCM) for quantum chemistry. This allows for more accurate simulations of molecular behavior under pressure, especially for zwitterionic compounds.

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Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Molecular Modeling

Background:

  • Quantum chemical methods like GOSTSHYP and X-HCFF simulate pressure effects on molecules.
  • These methods and implicit solvation models (C-PCM) use discretized molecular surfaces.
  • Previous Q-Chem implementations did not support combining GOSTSHYP/X-HCFF with C-PCM.

Purpose of the Study:

  • To enable the combined usage of GOSTSHYP or X-HCFF with C-PCM within Q-Chem.
  • To allow consideration of the chemical environment in pressure simulations.
  • To investigate the energetic differences between neutral and zwitterionic states under pressure.

Main Methods:

  • Developed an independent surface construction routine for GOSTSHYP and X-HCFF.
  • Enabled stable combination of C-PCM with GOSTSHYP/X-HCFF.
  • Investigated pressure effects on three compounds in neutral and zwitterionic forms.

Main Results:

  • Successfully combined C-PCM with GOSTSHYP/X-HCFF for stable simulations.
  • Demonstrated the importance of C-PCM for accessing zwitterionic states under pressure.
  • Calculated pressure-dependent Raman spectra of glycine showed good agreement with experimental data.
  • Simulations of orthosilicic acid dimerization under pressure, including implicit solvation, improved agreement with experimental data.

Conclusions:

  • The new routine facilitates the study of pressure effects on molecules in solution.
  • This work is a step towards including explicit solvation for a more comprehensive understanding of pressure effects.
  • Enables disentangling intra- and intermolecular effects on geometric and spectroscopic changes under pressure.