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The ab initio simulation of the Earth's core.
Alfè D, Gillan MJ, Vocadlo L, Brodholt J, Price GD. Alfè D, et al. Philos Trans A Math Phys Eng Sci. 2002 Jun 15;360(1795):1227-44. doi: 10.1098/rsta.2002.0992. Philos Trans A Math Phys Eng Sci. 2002. PMID: 12804276
Melting curve of MgO from first-principles simulations.
Alfè D. Alfè D. Phys Rev Lett. 2005 Jun 17;94(23):235701. doi: 10.1103/PhysRevLett.94.235701. Epub 2005 Jun 15. Phys Rev Lett. 2005. PMID: 16090481
Melting properties of a simple tight-binding model of transition metals. I. The region of half-filled d-band.
Cazorla C, Alfè D, Gillan MJ. Cazorla C, et al. Among authors: Alfe D. J Chem Phys. 2009 May 7;130(17):174707. doi: 10.1063/1.3126683. J Chem Phys. 2009. PMID: 19425798
We present calculations of the free energy, and hence the melting properties, of a simple tight-binding model for transition metals in the region of d-band filling near the middle of a d-series, the parameters of the model being designed to mimic molybdenum. ...In a …
We present calculations of the free energy, and hence the melting properties, of a simple tight-binding model for transition metals in the r …
Absolute rate of thermal desorption from first-principles simulation.
Alfè D, Gillan MJ. Alfè D, et al. J Phys Condens Matter. 2006 Sep 20;18(37):L451-7. doi: 10.1088/0953-8984/18/37/L02. Epub 2006 Aug 24. J Phys Condens Matter. 2006. PMID: 21690892
The technique is applied to D(2)O on the MgO(001) surface at low coverage, using the generalized gradient approximation (GGA) for exchange-correlation energy. Comparisons with experimental temperature programmed desorption data allow an assessment of the accuracy of the GG …
The technique is applied to D(2)O on the MgO(001) surface at low coverage, using the generalized gradient approximation (GGA) for exc …
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