Electronic Structure and Reactivity at High Pressure using Hydrostatic Pressure Models

DIPC Seminars

Speaker

Jochen Eeckhoudt
DIPC

When

2026/06/26
10:00

Place

DIPC Josebe Olarra Seminar Room

Host

Eduard Matito

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Kimika Teorikoa Seminar

High pressure has long been used to accelerate chemical reactions and modify physicochemical properties. These can be simulated through molecular dynamics or periodic DFT, but recently also through static calculations that mimic the effects of pressure at the single molecular level (XPPCM, GOSTSHYP, X-HCFF, ...). In this talk, I will present these static pressure models and show how they can be used, modified and their mathematical frameworks exploited to model chemistry and electronic structure under pressure.