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Akademický článek
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Autor:
Wenge Jiang, Dimitra Athanasiadou, Shaodong Zhang, Raffaella Demichelis, Katarzyna B. Koziara, Paolo Raiteri, Valentin Nelea, Wenbo Mi, Jun-An Ma, Julian D. Gale, Marc D. McKee
Publikováno v:
Nature Communications, Vol 10, Iss 1, Pp 1-9 (2019)
Induction of complex homochiral architectures by chiral transformation in a mixed enantiomer system has remained largely elusive. Here, the authors report a chirality dominance effect which induces homochiral suprastructures of calcium carbonate by a
Externí odkaz:
https://doaj.org/article/0a9b8d5a89ee4d33900115a5a077ff97
Publikováno v:
Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences. 381
Crystallization of alkaline earth metal carbonates from water is important for biomineralization and environmental geochemistry. Here, large-scale computer simulations are a useful approach to complement experimental studies by providing atomistic in
Crystallisation of alkaline earth metal carbonates from water is important for biomineralisation and environmental geochemistry. Here large-scale computer simulations are a useful approach to complement experimental studies by providing atomistic ins
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::36ab26c74f16e358bbe2348da2d8f310
https://doi.org/10.26434/chemrxiv-2023-nrtbd
https://doi.org/10.26434/chemrxiv-2023-nrtbd
Autor:
Julie Aufort, Alicia Schuitemaker, Rebecca Green, Raffaella Demichelis, Paolo Raiteri, Julian D. Gale
Publikováno v:
Crystal Growth & Design. 22:1445-1458
Autor:
Alicia Schuitemaker, Paolo Raiteri, Julie Aufort, Julian D. Gale, Raffaella Demichelis, Katarzyna B. Koziara
Publikováno v:
Physical Chemistry Chemical Physics. 23:27253-27265
The interaction of organic molecules with mineral systems is relevant to a wide variety of scientific problems both in the environment and minerals processing. In this study, the coordination of small organics that contain the two most relevant funct
Autor:
Raffaella Demichelis
Publikováno v:
Goldschmidt2022 abstracts.
Publikováno v:
The Journal of chemical physics. 154(16)
Classical molecular and lattice dynamics were applied to explore the structure and dynamics of water on different surfaces of vaterite, the least abundant calcium carbonate polymorph. Surfaces were generated starting from the three possible structura
Autor:
Raffaella Demichelis
Publikováno v:
CrystEngComm. 21:7123-7129
The structure and properties of the β and of the recently discovered γ phases of anhydrous cadmium oxalate are here computed using a hybrid Hartree–Fock/density functional theory approach. The experimental data available for these phases are limi