12 research outputs found
High-pressure polymorphs of ZnCO3: Evolutionary crystal structure prediction
The high-pressure behavior of zinc carbonate ZnCO(3) has been investigated using universal structure prediction method together with the density functional theory. In order to explore all possible structures under pressure, separate calculations at high pressure are done here with increasing number of formula units in the unit cell. Two pressures induced phase transitions were considered. The first one occurs at 78 GPa and the second one at 121 GPa. The most stable ZnCO(3) at ambient condition corresponds to the space group R-3c (phase I), which is in favorable agreement with experiment. The structure with C2/m space group (phase II) becomes stable between 78 GPa and 121 GPa. Finally, the structure with the space group P2(1)2(1)2(1) (phase III) becomes the most stable when the pressure achieves 121 GPa. Some mechanical properties of R-3c structure were –additionally- calculated and compared with the experimental and previous theoretical data. The resulting behaviors support our findings and confirm the obtained phase transition. Besides, from the analysis of the electronic charge density it comes that at 78 GPa, new bond between oxygen and zinc is formed, what is likely the main cause behind the phase transition
Predicting phase behavior of grain boundaries with evolutionary search and machine learning
Custom made inclusion bodies: impact of classical process parameters and physiological parameters on inclusion body quality attributes
Synthesis and applications of RNAs with position-selective labelling and mosaic composition
The formation of Fe–Ga–In nanocomposite particles using mechanochemical interaction of Fe with the Ga–In eutectic
RNA origami design tools enable cotranscriptional folding of kilobase-sized nanoscaffolds
p53 and metabolism
Although metabolic alterations have been observed in cancer for almost a century, only recently have the mechanisms underlying these changes been identified and the importance of metabolic transformation realized. p53 has been shown to respond to metabolic changes and to influence metabolic pathways through several mechanisms. The contributions of these activities to tumour suppression are complex and potentially rather surprising: some reflect the function of basal p53 levels that do not require overt activation and others might even promote, rather than inhibit, tumour progression