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and_ped10's library [147 articles]

Recent papers added to and_ped10's library.
  • Theoretical study of kinks on screw dislocation in silicon
    Physical Review B (Condensed Matter and Materials Physics), Vol. 77, No. 6. (2008)
    by L Pizzagalli, A Pedersen, A Arnaldsson, H Jónsson, P Beauchamp
    posted to no-tag by and_ped10 on 2008-02-21 13:51:18 as **
  • Direct Transformation of Vacancy Voids to Stacking Fault Tetrahedra
    Physical Review Letters, Vol. 99, No. 13. (2007)
    by BP Uberuaga, RG Hoagland, AF Voter, SM Valone
    posted to no-tag by and_ped10 on 2008-01-16 13:54:37 as **
  • An exact formulation of hyperdynamics simulations
    The Journal of Chemical Physics, Vol. 126, No. 22. (2007)
    by LY Chen, NJM Horing
    posted to hyperdynamics by and_ped10 on 2008-01-16 13:39:30 as **
  • Pathfinder: A parallel search algorithm for concerted atomistic events
    Computer Physics Communications, Vol. 176, No. 4. (15 February 2007), pp. 292-299.
    by Aiichiro Nakano
    posted to no-tag by and_ped10 on 2007-12-09 16:58:15 as **
  • Temperature-accelerated dynamics for simulation of infrequent events
    The Journal of Chemical Physics, Vol. 112, No. 21. (2000), pp. 9599-9606.
    by Mads, Arthur F Voter
    posted to no-tag by and_ped10 on 2007-12-03 15:26:14 as **
  • Parallel replica method for dynamics of infrequent events
    Physical Review B, Vol. 57, No. 22. (1 June 1998), R13985.
    by Arthur F Voter
    posted to no-tag by and_ped10 on 2007-12-03 15:17:45 as **
  • Plastic deformation of Si at low temperature under high confining pressure
    Materials Science and Engineering A, Vol. 309-310 (15 July 2001), pp. 74-77.
    by J Rabier, P Cordier, JL Demenet, H Garem
    posted to no-tag by and_ped10 on 2007-11-23 11:08:11 as **
  • Undissociated screw dislocation in Si: Glide or shuffle set?
    Applied Physics Letters, Vol. 89, No. 5. (2006)
    by Cai Z Wang, Ju Li, Kai M Ho, Sidney Yip
    posted to no-tag by and_ped10 on 2007-11-23 08:53:31 as **
  • Undissociated screw dislocations in silicon: calculations of core structure and energy
    pp. 1191-1204.
    by L Pizzagalli
    posted to no-tag by and_ped10 on 2007-11-23 08:50:40 as **
  • Canonical dynamics: Equilibrium phase-space distributions
    Physical Review A, Vol. 31, No. 3. (March 1985), 1695.
    by William G Hoover
    posted to no-tag by and_ped10 on 2007-11-08 20:25:23 as ** along with 1 person OndrejMarsalek
  • The Monte Carlo Method
    Journal of the American Statistical Association, Vol. 44, No. 247. (1949), pp. 335-341.
    by Nicholas Metropolis, S Ulam
    posted to no-tag by and_ped10 on 2007-11-08 20:07:21 as ** along with 1 person pcarbo
  • Computer "Experiments" on Classical Fluids. I. Thermodynamical Properties of Lennard-Jones Molecules
    Physical Review, Vol. 159, No. 1. (5 July 1967), 98.
    by Loup Verlet
    posted to verlet by and_ped10 on 2007-11-06 07:38:30 as ** along with 1 person OndrejMarsalek
  • Molecular dynamics simulation of the recrystallization of amorphous Si layers: Comprehensive study of the dependence of the recrystallization velocity on the interatomic potential
    Journal of Applied Physics, Vol. 101, No. 12. (2007)
    by C Krzeminski, Q Brulin, V Cuny, E Lecat, E Lampin, F Cleri
    posted to no-tag by and_ped10 on 2007-11-03 13:32:14 as **
  • Deformation of nanocrystalline materials by molecular-dynamics simulation: relationship to experiments?
    Acta Materialia, Vol. 53, No. 1. (03 January 2005), pp. 1-40.
    by D Wolf, V Yamakov, S Phillpot, A Mukherjee, H Gleiter
    posted to no-tag by and_ped10 on 2007-10-26 10:41:58 as ** along with 1 person AStap123
  • Grain boundaries of nanocrystalline materials – their widths, compositions, and internal structures
    Hyperfine Interactions, Vol. 130, No. 1. (24 January 2000), pp. 81-108.
    by B Fultz, HN Frase
    posted to no-tag by and_ped10 on 2007-10-26 10:37:41 as **
  • Interatomic potential for silicon clusters, crystals, and surfaces
    Physical Review B, Vol. 41, No. 15. (15 May 1990), 10568.
    by Barry C Bolding, Hans C Andersen
    posted to anderson bolding silicon by and_ped10 on 2007-10-23 15:56:13 as **
  • Highly optimized empirical potential model of silicon
    Modelling Simul.~Mater.~Sci.~Eng., Vol. 8 (November 2000), pp. 825-841.
    by TJ Lenosky, B Sadigh, E Alonso, VV Bulatov, Diaz, J Kim, AF Voter, JD Kress
    posted to no-tag by and_ped10 on 2007-10-15 14:00:24 as **
  • ReaxFF<sub>SiO</sub> Reactive Force Field for Silicon and Silicon Oxide Systems
    J. Phys. Chem. A, Vol. 107, No. 19. (15 May 2003), pp. 3803-3811.
    by ACT van Duin, A Strachan, S Stewman, Q Zhang, X Xu, WA Goddard
    posted to no-tag by and_ped10 on 2007-09-30 14:01:47 as ** along with 1 person tovrstra
  • ReaxFF: A Reactive Force Field for Hydrocarbons
    J. Phys. Chem. A, Vol. 105, No. 41. (18 October 2001), pp. 9396-9409.
    by ACT van Duin, S Dasgupta, F Lorant, WA Goddard
    posted to no-tag by and_ped10 on 2007-09-30 13:54:16 as ** along with 1 person tovrstra
  • Computer simulation of local order in condensed phases of silicon
    Physical Review B, Vol. 31, No. 8. (15 April 1985), 5262.
    by Frank H Stillinger, Thomas A Weber
    posted to no-tag by and_ped10 on 2007-09-27 15:29:46 as ** along with 1 person ptupper
  • Cohesion
    Proceedings of the Physical Society, Vol. 43, No. 5. (1931), pp. 461-482.
    by JE Lennard-Jones
    posted to no-tag by and_ped10 on 2007-09-25 17:25:12 as ** along with 1 person mkurc
  • Self-Consistent Equations Including Exchange and Correlation Effects
    Physical Review, Vol. 140, No. 4A. (1965), pp. A1133-A1138.
    by W Kohn, LJ Sham
    posted to dft by and_ped10 on 2007-09-25 15:17:35 as ** along with 1 person eyliu
  • Inhomogeneous Electron Gas
    Physical Review, Vol. 136, No. 3B. (November 1964), B864.
    by P Hohenberg, W Kohn
    posted to dft by and_ped10 on 2007-09-25 15:16:52 as ** along with 1 person DanHickstein
  • An Undulatory Theory of the Mechanics of Atoms and Molecules
    Physical Review, Vol. 28 (December 1926), pp. 1049-1070.
    by E Schrödinger
    posted to no-tag by and_ped10 on 2007-09-18 22:29:12 as **
  • Stick-slip behavior of grain boundaries studied by accelerated molecular dynamics
    Phys. Rev. B, Vol. 75, No. 22. (June 2007), 224101.
    by Y Mishin, A Suzuki, BP Uberuaga, AF Voter
    posted to no-tag by and_ped10 on 2007-09-13 18:24:06 as **
  • Structure of grain boundaries in nanocrystalline palladium by molecular dynamics simulation
    Scripta Materialia, Vol. 41, No. 6. (20 August 1999), pp. 631-636.
    by P Keblinski, D Wolf, Phillpot
    posted to eam grain-boundary md pd by and_ped10 on 2007-08-16 15:52:13 as **
  • Hydrogen as a Probe for the Average Thickness of a Grain Boundary
    Scripta Metallurgica, Vol. 21 (August 1987), pp. 1101-1104.
    by T Mutschele, R Kircheim
    posted to boundaries grain h microstructure pd thickness by and_ped10 on 2007-07-31 15:36:23 as ** along with 6 people jasoneprior Tolik charlesa elsiatcase bradw gwenknight
  • Linear Grain Growth Kinetics and Rotation in Nanocrystalline Ni
    Physical Review Letters, Vol. 98, No. 16. (April 2007), 165502.
    by D Farkas, S Mohanty, J Monk
    posted to no-tag by and_ped10 on 2007-07-27 12:22:36 as **
  • Annealing twins in nanocrystalline fcc metals: A molecular dynamics simulation
    Phys. Rev. B, Vol. 75, No. 18. (May 2007), 184111.
    by D Farkas, E Bringa, A Caro
    posted to no-tag by and_ped10 on 2007-07-27 11:35:16 as **
  • Multiple-Time Scale Accelerated Molecular Dynamics: Addressing the Small-Barrier Problem
    Physical Review Letters, Vol. 93, No. 12. (September 2004), 128301.
    by RA Miron, KA Fichthorn
    posted to no-tag by and_ped10 on 2007-06-27 13:59:36 as **
  • Accelerated molecular dynamics with the bond-boost method
    J. Chem. Phys., Vol. 119 (September 2003), pp. 6210-6216.
    by RA Miron, KA Fichthorn
    posted to no-tag by and_ped10 on 2007-06-27 11:15:55 as **
  • Thermal expansion and hydrogen diffusion in nanocrystalline nickel
    Phys. Rev. B, Vol. 60 (October 1999), pp. 10107-10113.
    by B Szpunar, LJ Lewis, I Swainson, U Erb
    posted to no-tag by and_ped10 on 2007-06-01 15:21:18 as **
  • Hydrogen diffusion in nanocrystalline nickel indicating a structural change within the grain boundaries after annealing
    pp. 1171-1175.
    by C Marte
    posted to annealing boundary grain h ni by and_ped10 on 2007-05-31 16:55:01 as **
  • Improved grid-based algorithm for Bader charge allocation.
    J Comput Chem, Vol. 28, No. 5. (15 April 2007), pp. 899-908.
    by E Sanville, SD Kenny, R Smith, G Henkelman
    posted to bader charge by and_ped10 on 2007-05-23 16:55:50 as ** along with 1 person apulido
  • Atomistic modeling of segregation and bulk ordering in Ag\ndashAu alloys
    Surface Science, Vol. 601 (May 2007), pp. 2038-2046.
    by G Bozzolo, JE Garcés, GN Derry
    posted to no-tag by and_ped10 on 2007-05-14 17:28:51 as **
  • First-principles studies on initial growth of Ni on MgO(001) surface
    Surface Science, Vol. 600 (May 2006), pp. 2154-2162.
    by YF Dong, SJ Wang, YY Mi, YP Feng, ACH Huan
    posted to no-tag by and_ped10 on 2007-04-23 16:05:04 as **
  • Iterative minimization techniques for ab initio total-energy calculations: molecular dynamics and conjugate gradients
    Reviews of Modern Physics, Vol. 64, No. 4. (October 1992), 1045.
    by MC Payne, MP Teter, DC Allan, TA Arias, JD Joannopoulos
    posted to no-tag by and_ped10 on 2007-04-05 18:53:56 as **
  • Parallel replica dynamics for driven systems: Derivation and application to strained nanotubes
    Physical Review B (Condensed Matter and Materials Physics), Vol. 75, No. 1. (2007)
    by Blas P Uberuaga, Steven J Stuart, Arthur F Voter
    posted to no-tag by and_ped10 on 2007-04-03 15:45:22 as **
  • Monte Carlo studies of vacancy migration in binary ordered alloys: I
    Proceedings of the Physical Society, Vol. 89, No. 3. (1966), pp. 735-746.
    by WM Young, EW Elcock
    posted to carlo kmc monte by and_ped10 on 2007-03-12 14:22:52 as **
  • Elastic Constants of Magnesium-Lithium Alloys
    Physical Review, Vol. 155 (March 1967), pp. 586-594.
    by AR Wazzan, LB Robinson
    posted to no-tag by and_ped10 on 2007-02-26 10:12:31 as **
  • Stability and clusterization of hydrogen-vacancy complexes in $α$-Fe: An ab initio study
    Phys. Rev. B, Vol. 67, No. 17. (May 2003), 174105.
    by Y Tateyama, T Ohno
    posted to no-tag by and_ped10 on 2007-02-20 09:23:32 as **
  • Interaction of vacancies with a grain boundary in aluminum: A first-principles study
    Phys. Rev. B, Vol. 64, No. 2. (July 2001), 024101.
    by G Lu, N Kioussis
    posted to no-tag by and_ped10 on 2007-02-20 09:23:30 as **
  • Vacancy formation energy near an edge dislocation: A hybrid quantum-classical study
    Materials Science and Engineering A, Vol. 400-401 (25 July 2005), pp. 72-75.
    by F Tavazza, R Wagner, AM Chaka, LE Levine
    posted to no-tag by and_ped10 on 2007-02-20 09:20:12 as **
  • ReaxFF<sub>MgH</sub> Reactive Force Field for Magnesium Hydride Systems
    J. Phys. Chem. A, Vol. 109, No. 5. (10 February 2005), pp. 851-859.
    by S Cheung, WQ Deng, ACT Vanduin, WA Goddard
    posted to reaxff mg h by and_ped10 on 2007-02-10 19:34:42 as **
  • A fast and robust algorithm for Bader decomposition of charge density
    Computational Materials Science, Vol. 36, No. 3. (June 2006), pp. 354-360.
    by Graeme Henkelman, Andri Arnaldsson, Hannes Jonsson
    posted to no-tag by and_ped10 on 2007-02-10 18:25:23 as ** along with 1 person apulido
  • Hydrogen in aluminum: First-principles calculations of structure and thermodynamics
    Phys. Rev. B, Vol. 69, No. 14. (April 2004), 144109.
    by C Wolverton, Ozoli\c, M Asta
    posted to no-tag by and_ped10 on 2007-02-06 14:55:01 as **
  • Transition-Metal-Ethylene Complexes as High-Capacity Hydrogen-Storage Media
    Physical Review Letters, Vol. 97, No. 22. (December 2006), 226102.
    by E Durgun, S Ciraci, W Zhou, T Yildirim
    posted to no-tag by and_ped10 on 2007-01-23 12:53:30 as **
  • Adsorption of hydrogen on clean and modified magnesium films
    Physical Review B (Condensed Matter and Materials Physics), Vol. 74, No. 19. (2006)
    by Martin Johansson, Christopher W Ostenfeld, Ib Chorkendorff
    posted to no-tag by and_ped10 on 2007-01-18 10:02:35 as read
  • Modeling solid-state chemistry: Interatomic potentials for multicomponent systems
    Phys. Rev. B, Vol. 39 (March 1989), pp. 5566-5568.
    by J Tersoff
    posted to no-tag by and_ped10 on 2006-12-20 15:09:44 as ** along with 1 person freddan
  • Interatomic potential for silicon defects and disordered phases
    Phys. Rev. B, Vol. 58 (August 1998), pp. 2539-2550.
    by JF Justo, MZ Bazant, E Kaxiras, VV Bulatov, S Yip
    posted to no-tag by and_ped10 on 2006-12-19 14:24:48 as **
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