Zobrazeno 1 - 10
of 358
pro vyhledávání: '"Julian D. Gale"'
Publikováno v:
Nature Communications, Vol 15, Iss 1, Pp 1-13 (2024)
Abstract Calcium orthophosphates (CaPs), as hydroxyapatite (HAP) in bones and teeth are the most important biomineral for humankind. While clusters in CaP nucleation have long been known, their speciation and mechanistic pathways to HAP remain debate
Externí odkaz:
https://doaj.org/article/49fe56a399a0473fa1bdd77b47cd1406
Publikováno v:
IUCrJ, Vol 10, Iss 6, Pp 754-765 (2023)
The calculation of intermolecular interactions in molecular crystals using model energies provides a unified route to understanding the complex interplay of driving forces in crystallization, elastic properties and more. Presented here is a new singl
Externí odkaz:
https://doaj.org/article/c91d530fed344a54b650c22029e5c293
Publikováno v:
Nature Communications, Vol 11, Iss 1, Pp 1-8 (2020)
Understanding the crystal structure of different calcium phosphates is important for a range of different subjects from geology to biomedicine. Here, the authors report on the synthesis and determination of the crystal structure of dicalcium phosphat
Externí odkaz:
https://doaj.org/article/3e00d3a4c68540c5982161562a0b29df
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
Autor:
Yuan Wang, Hamidreza Arandiyan, Hassan A. Tahini, Jason Scott, Xin Tan, Hongxing Dai, Julian D. Gale, Andrew L. Rohl, Sean C. Smith, Rose Amal
Publikováno v:
Nature Communications, Vol 8, Iss 1, Pp 1-7 (2017)
Disassembly of three-dimensionally ordered materials generates nanoparticles with new structural and physicochemical properties. Here the authors show a fragmentation strategy applied to a perovskite material leading to nanostructures with improved c
Externí odkaz:
https://doaj.org/article/cce35ae8a3584015b6ba8a3aaaa0c3a5
Publikováno v:
Minerals, Vol 8, Iss 8, p 334 (2018)
Understanding the growth processes of calcium phosphate minerals in aqueous environments has implications for both health and geology. Brushite, in particular, is a component of certain kidney stones and is used as a bone implant coating. Understandi
Externí odkaz:
https://doaj.org/article/bc04e981ac6b4a10a2070a7824808944
Publikováno v:
Physical Chemistry Chemical Physics. 25:14799-14811
We propose and implement an open-source computational workflow, suitable for explorative studies of perovskites. We validate said workflow on a set of lanthanide manganites, and apply it to study the defect-induced phase transition in LaMnO3.
Autor:
Mustafa S. Hamad, Catherine Boissier, Victor M. Calo, Julian D. Gale, Sten O. Nilsson Lill, Gordon M. Parkinson, Andrew L. Rohl
Publikováno v:
CrystEngComm. 25:1159-1174
This research employs two computational methods to simulate shear deformation of molecular crystals; it calculates slip barriers, finds rotational twinning, and predicts polymorphic transitions.
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
Publikováno v:
The Journal of Physical Chemistry B. 126:5103-5109