Powder X-ray diffraction assisted evolutionary algorithm for crystal structure prediction

S Racioppi, A Otero-de-la-Roza, S Ha**azar… - Digital …, 2025 - pubs.rsc.org
Experimentally obtained powder X-ray diffraction (PXRD) patterns can be difficult to solve,
precluding the full characterization of materials, pharmaceuticals, and geological …

A General Strategy for Controllable Preparation of Nano-CaCO3

JJ Qi, MH Liu, L He, JX Wang, XF Zeng - Langmuir, 2025 - ACS Publications
Controllable preparation of inorganic nanomaterials with specific morphology and structure
is very important for their applications in various fields. Herein, a general strategy was …

[HTML][HTML] Influence of Phase Composition and Morphology on the Calcium Ion Release of Several Classical and Hybrid Endodontic Cements

I Dimitrova, G Gentscheva, I Spassova… - Materials, 2024 - pmc.ncbi.nlm.nih.gov
The ability of the cement to release calcium ions, which participate in the remineralization of
dentin by forming apatite which improves root canal sealing with time, is of particular …

Stacking Structure of Vaterite Revealed by Atomic Imaging and Diffraction Analysis

T Okumura, G Takahashi, M Suzuki… - Chemistry–A European …, 2024 - Wiley Online Library
Anhydrous calcium carbonate crystals exist as three polymorphs: calcite, aragonite, and
vaterite. Although vaterite is a metastable phase rarely found in the geological environment …

Unveiling the Formation Pathway of Vaterite from Amorphous Calcium Carbonate Using Metadynamics Simulations

T Saito, I Maruyama, Y Suda, A Teramoto, R Kitagaki… - 2025 - chemrxiv.org
Calcium carbonate is a compound that is widely distributed throughout the Earth as a natural
mineral and a material produced by biological activities. The crystal structure of calcium …