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Butkiewicz, Helena, 2025, "Phase transition in the jumping crystal l-Pyroglutamic acid. Insights from dynamic quantum crystallography and spectroscopy - NoMoRe models", https://doi.org/10.58132/SJ2JSE, Dane Badawcze UW, V1
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L-pyroglutamic acid crystals exhibit a thermosalient effect, jumping during reversible phase transitions. Using X-ray diffraction, Raman spectroscopy, and DFT calculations, we analyze thermal motion near the transition. Free energy models and phonon analysis reveal complex molecular dynamics, challenging the idea of a simple lattice transition.
Data related to tested NoMoRe models, in which 3, 6, 8 or 12 frequencies were refined, desrcibed in Phase Transition in the Jumping Crystal l-Pyroglutamic Acid: Insights from Dynamic Quantum Crystallography and Spectroscopy. Cryst. Growth Des. 2025, 25, 3, 593–602 are stored here.
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Phase Transition in the Jumping Crystal l-Pyroglutamic Acid: Insights from Dynamic Quantum Crystallography and Spectroscopy, Cryst. Growth Des. 2025, 25, 3, 593–602. https://doi.org/10.1021/acs.cgd.4c01335 https://doi.org/10.1021/acs.cgd.4c01335 doi: 10.1021/acs.cgd.4c01335
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