Pressure-dependent electronic structure calculations using integral equation-based solvation models

Tim Pongratz, Patrick Kibies,Lukas Eberlein,Nicolas Tielker,Christoph Hölzl,Sho Imoto,Markus Beck Erlach,Simon Kurrmann,Paul Hendrik Schummel,Martin Hofmann,Oliver Reiser,Roland Winter,Werner Kremer,Hans Robert Kalbitzer,Dominik Marx,Dominik Horinek,Stefan M. Kast

Biophysical Chemistry（2020）

引用 12|浏览23

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摘要

•The EC-RISM quantum-chemical solvation model is optimized for high pressure water.•Pressure-dependent hydration free energies, IR, and NMR spectra can be calculated.•Predictions are benchmarked against experimental reference data.•Non-equilibrium and equilibrium solvation effects on IR spectra can be modeled.•EC-RISM predicts correct pressure dependence of the autoionization constant of water.

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关键词

High pressure,Quantum chemistry,EC-RISM theory,Molecular dynamics simulations,Organic synthesis,IR and NMR spectroscopy

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