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Ab initio phase determination and phase extension using non-crystallographic symmetry
Current Opinion in Structural Biology, 1995Non-crystallographic symmetry (NCS) can be used to improve, extend or find ab initio phases to be associated with a set of observed structure amplitudes, resulting in an interpretable electron-density map. The simplest application is merely to improve the accuracy of the phases by cyclically averaging the electron density, Fourier back-transformation ...
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Ab initio studies of gas phase asparagine conformers
Journal of Molecular Structure: THEOCHEM, 2005Systematic and extensive conformational search of the gas phase asparagine has been performed for the first time. A total of 972 unique trial structures were generated by allowing for all combinations of internal single-bond rotamers. All the trial structures were optimized at the B3LYP/6-311G* level of the theory and then subjected to further ...
Mingliang Chen +2 more
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Structural phase transition of CdTe: an ab initio study
Journal of Molecular Modeling, 2012A constant pressure ab initio MD technique and density functional theory with a generalized gradient approximation (GGA) was used to study the pressure-induced phase transition in zinc-blende CdTe. We found that CdTe undergoes a structural first-order phase transition to [Formula: see text] (binary β-tin) tetragonal structure in the constant pressure ...
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Ab initio – phase diagram of NaBH4
Solid State Communications, 2006Geunsik Lee, Jin-Yang Lee, Jai Sam Kim
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High-Throughput Ab Initio Phase Diagram Prediction
This work treats of crystal structure prediction under a variety of different pressures and tem- peratures. It aims to do this by extending the philosophy of high-throughput ab initio random structure search (AIRSS). AIRSS is a successful technique for the prediction of crystalline and molecular structures, but in its principal form is restricted to ...openaire +1 more source
Ab initio phasing of proteins: the SIR99 package
1999BURLA, Maria Cristina +3 more
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