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searching for Crystal structure prediction 11 found (23 total)

alternate case: crystal structure prediction

Magnesium peroxide (1,060 words) [view diff] exact match in snippet view article find links to article

peroxide-groups, according to experimental data and evolutionary crystal structure prediction, the latter predicting a phase transition at the pressure of

Fritz Haber Institute of the Max Planck Society (614 words) [view diff] no match in snippet view article find links to article

Big-Data Analytics for Materials Science (Luca M. Ghiringhelli) Crystal-Structure Prediction and Heterogeneous Catalysis (Matthias Scheffler) Max Planck Fellow

Magnesium oxide (2,784 words) [view diff] exact match in snippet view article find links to article

magnesium peroxide MgO2 is also known. According to evolutionary crystal structure prediction, MgO2 is thermodynamically stable at pressures above 116 GPa

Prediction (4,206 words) [view diff] exact match in snippet view article find links to article

PMC 5813875, PMID 29405771 Woodley, S.M.; Catlow, R. (2008), "Crystal structure prediction from first principles", Nat Mater, 7 (12): 937–946, Bibcode:2008NatMa

Supramolecular chemistry (3,883 words) [view diff] exact match in snippet view article find links to article

temperature along with the use of electron density analysis, crystal structure prediction and DFT calculations in solid state to enable a quantitative

Allotropes of carbon (5,756 words) [view diff] exact match in snippet view article find links to article

1016/j.carbon.2014.04.077. Oganov, A.R.; Glass, C.W. (2006). "Crystal structure prediction using ab-initio evolutionary techniques: Principles and applications"

L-Tryptophan decarboxylase (1,331 words) [view diff] exact match in snippet view article find links to article

alcohol dehydrogenase Crystal structure prediction for L--tryptophan decarboxylase . Identifiers EC no. 4.1.1.105 Alt. names aldehyde reductase Databases

Scyllo-Inositol (2,973 words) [view diff] exact match in snippet view article find links to article

Motherwell (2006): "Polymorphism of scyllo-inositol: Joining crystal structure prediction with experiment to elucidate the structures of two polymorphs"

Trihydrogen oxide (567 words) [view diff] exact match in snippet view article find links to article

Zhu, Li; Ma, Yanming (1 October 2012). "CALYPSO: A method for crystal structure prediction". Computer Physics Communications. 183 (10): 2063–2070. arXiv:1205

Iron–hydrogen alloy (3,175 words) [view diff] exact match in snippet view article find links to article

studied using density-functional calculations and evolutionary crystal structure prediction by Bazhanova et al., who found that at pressures and temperatures

Bicalutamide (21,804 words) [view diff] case mismatch in snippet view article find links to article

Facelli JC (19 September 2009). "Parallel Genetic Algorithms for Crystal Structure Prediction: Successes and Failures in Predicting Bicalutamide Polymorphs"