CORDIS Project
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This project investigates the behavior of molecular solids under pressure, focusing on hydrogen chloride and carbon monoxide. It employs advanced computational techniques to explore phase transitions and polymerization, aiming to discover new materials with unique properties relevant to geology and potential applicatio…
The chief goal of the proposal is to study the phase transitions and polymerization of molecular solids under pressure, which is of fundamental importance for the physics and chemistry of geological/planetary processes and in searching for new materials with advanced properties.
The calculations and simulations will be performed within the framework of ab initio methods based on density functional theory (DFT) and quantum Monte Carlo (QMC), together with other computational schemes including ab…
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