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Ab initio modeling of alloy phase equilibria
2007In this chapter we provide an overview of the methodologies underlying first-principles (or ab initio) calculations of alloy phase stability, and provide examples intended to illustrate their capabilities and accuracy. The calculations of the thermodynamic properties of elemental solids and ordered compounds, as well as alloy phases with dilute and ...
Axel van de Walle +2 more
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Ab initiostudies on high pressure phases of ice
Physical Review Letters, 1992The pressure-induced transition of ${\mathrm{H}}_{2}$O into the ice X phase, characterized by symmetric hydrogen bonding, is studied using ab initio molecular dynamics combined with ultrasoft pseudopotentials. A good description of the hydrogen bond is obtained only after gradient corrections to the local-density approximation are included.
Lee, Changyol +4 more
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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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Integrative oncology: Addressing the global challenges of cancer prevention and treatment
Ca-A Cancer Journal for Clinicians, 2022Jun J Mao,, Msce +2 more
exaly
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