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cond-mat.mtrl-sci2022★ 12 cited
Insights into the high-pressure behaviour of solid bromine from hybrid DFT calculations
Madhavi H. Dalsaniya, Krzysztof Jan Kurzydłowski, Dominik Kurzydłowski
Understanding the properties of molecular solids at high pressure is a key element in the development of new solid-state theories. However, the most commonly used generalized-gradi…
physics.chem-ph2022
Potential energy barrier for proton transfer in compressed benzoic acid
Dominik Kurzydłowski
Benzoic acid (BA) is a model system for studying proton transfer (PT) reactions. The properties of solid BA subject to high pressure (exceeding 1 kbar = 0.1 GPa) are of particular…