Results 191 to 200 of about 1,439 (210)
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Ab initio phasing starting from low resolution
Zeitschrift für Kristallographie - Crystalline Materials, 2002Abstract A single set of structure factor magnitudes complete at low resolution plus information of a general type are sufficient to get initial phases for macromolecular crystals which allow one to see the molecular packing and an approximate envelope.
Lunin, Vladimir Y. +4 more
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Ab Initio Molecular Crystal Structures, Spectra, and Phase Diagrams
Accounts of Chemical Research, 2014Conspectus Molecular crystals are chemists' solids in the sense that their structures and properties can be understood in terms of those of the constituent molecules merely perturbed by a crystalline environment. They form a large and important class of solids including ices of atmospheric species, drugs, explosives, and even some organic ...
So, Hirata +4 more
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Carbon Phase Diagram fromAb InitioMolecular Dynamics
Physical Review Letters, 2005We compute the free energy of solid and liquid diamond from first-principles electronic structure theory using efficient thermodynamic integration techniques. Our calculated melting curve is in excellent agreement with the experimental estimate of the graphite-diamond-liquid triple point and is consistent with shock wave experiments.
Xiaofei, Wang +2 more
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Ab-initiosimulation of phase transformations under pressure
Physica Scripta, 1996We have recently devised a new method for ab initio simulation of solid-solid phase transformation under pressure. The method is here applied to the study of ice at Mbar pressure, the solid-state polymerization of acetylene under pressure and the generation of ta-C: H from compression of polyacetylene.
Bernasconi, M +5 more
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[37] Patterson superposition and ab initio phasing
1997Publisher Summary This chapter presents the possibility of the ab initio solution of macromolecular structures, given two unusually favorable circumstances: the availability of very high-resolution data and the presence of one or more heavier atoms, such as transition metals or even sulfur.
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Ab initiophasing at resolution higher than experimental resolution
Acta Crystallographica Section D Biological Crystallography, 2005Owing to the limited experimental resolution of data in macromolecular crystallography, ab initio phasing is successful only when atomic or quasi-atomic resolution data are available. It is shown that extrapolating the moduli and phases of non-measured reflections beyond and behind the experimental resolution limit makes the ab initio phasing process ...
Rocco Caliandro a +5 more
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Ab initio phasing starting from low resolution
2007A single set of structure factor magnitudes complete at low resolution plus information of a general type are sufficient to get initial phases for macromolecular crystals which allow one to see the molecular packing and an approximate envelope. Followed by a more careful analysis based on the same information, these ab initio phases can be extended so ...
Vladimir Lunin +2 more
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Ab initio ternary -phase diagram: The Cr–Mo–Re system
Calphad, 2010Abstract For the first time, the formation enthalpies at 0 K of every ordered configuration of a ternary σ -phase, i.e. 53=243 configurations, have been calculated using the electronic density functional theory. The Cr–Mo–Re system has been chosen for the present investigation since the two binary Cr–Re and Mo–Re σ -phase are known to show ...
Crivello J. -C. +3 more
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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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