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10 results
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Page 1
Chemical accuracy for the van der Waals density functional.
Klimeš J, Bowler DR, Michaelides A. Klimeš J, et al. Among authors: bowler dr. J Phys Condens Matter. 2010 Jan 20;22(2):022201. doi: 10.1088/0953-8984/22/2/022201. Epub 2009 Dec 10. J Phys Condens Matter. 2010. PMID: 21386245
Spatially local parallel tempering for thermal-equilibrium sampling.
Spinney RE, Bowler DR, Gillan MJ. Spinney RE, et al. Among authors: bowler dr. J Chem Phys. 2010 Mar 14;132(10):104106. doi: 10.1063/1.3334616. J Chem Phys. 2010. PMID: 20232946
A critical assessment of theoretical methods for finding reaction pathways and transition states of surface processes.
Klimeš J, Bowler DR, Michaelides A. Klimeš J, et al. Among authors: bowler dr. J Phys Condens Matter. 2010 Feb 24;22(7):074203. doi: 10.1088/0953-8984/22/7/074203. Epub 2010 Feb 3. J Phys Condens Matter. 2010. PMID: 21386381
Calculations for millions of atoms with density functional theory: linear scaling shows its potential.
Bowler DR, Miyazaki T. Bowler DR, et al. J Phys Condens Matter. 2010 Feb 24;22(7):074207. doi: 10.1088/0953-8984/22/7/074207. Epub 2010 Feb 3. J Phys Condens Matter. 2010. PMID: 21386385
The interaction of Cu with Bi nanolines on H-passivated Si(001): an ab initio analysis.
Rodriguez-Prieto A, Bowler DR. Rodriguez-Prieto A, et al. Among authors: bowler dr. J Phys Condens Matter. 2010 Sep 1;22(34):345001. doi: 10.1088/0953-8984/22/34/345001. Epub 2010 Aug 2. J Phys Condens Matter. 2010. PMID: 21403245
H atom adsorption and diffusion on Si(110)-(1×1) and (2×1) surfaces.
Brázdová V, Bowler DR. Brázdová V, et al. Among authors: bowler dr. Phys Chem Chem Phys. 2011 Jun 21;13(23):11367-72. doi: 10.1039/c1cp20108e. Epub 2011 May 10. Phys Chem Chem Phys. 2011. PMID: 21556409
Correlated electron-ion dynamics with open boundaries: formalism.
Bowler DR, Horsfield AP, Sánchez CG, Todorov TN. Bowler DR, et al. J Phys Condens Matter. 2005 Jun 29;17(25):3985-95. doi: 10.1088/0953-8984/17/25/024. Epub 2005 Jun 10. J Phys Condens Matter. 2005. PMID: 21690713
Atomic structure of misfit dislocations at InAs/GaAs(110).
Choudhury R, Bowler DR, Gillan MJ. Choudhury R, et al. Among authors: bowler dr. J Phys Condens Matter. 2008 Jun 11;20(23):235227. doi: 10.1088/0953-8984/20/23/235227. Epub 2008 May 9. J Phys Condens Matter. 2008. PMID: 21694318
Automatic data distribution and load balancing with space-filling curves: implementation in CONQUEST.
Brázdová V, Bowler DR. Brázdová V, et al. Among authors: bowler dr. J Phys Condens Matter. 2008 Jul 9;20(27):275223. doi: 10.1088/0953-8984/20/27/275223. Epub 2008 Jun 4. J Phys Condens Matter. 2008. PMID: 21694384
A density functional theory study of Mn nanowires on the Si(001) surface.
Sena AM, Bowler DR. Sena AM, et al. Among authors: bowler dr. J Phys Condens Matter. 2011 Aug 3;23(30):305003. doi: 10.1088/0953-8984/23/30/305003. Epub 2011 Jun 28. J Phys Condens Matter. 2011. PMID: 21709354
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