janneb's library 38 articles Export

	Adsorbate-substrate and adsorbate-adsorbate interactions of Na and K adlayers on Al(111) [My Copy] Physical Review B, Vol. 46, No. 24. (Dec 1992), pp. 16067-16080. by Jörg Neugebauer, Matthias Scheffler posted to surface electrostatic dft aluminium by janneb on 2009-11-26 13:01:55 as
	Structural Relaxation Made Simple [My Copy] Physical Review Letters, Vol. 97, No. 17. (October 2006) by Erik Bitzek, Pekka Koskinen, Franz Gähler, Michael Moseler, Peter Gumbsch posted to relaxation by janneb on 2009-09-12 23:37:56 as along with 2 people and 1 group erikb lutsko Atomistic_modeling_of_mechanical_behavior
	A density functional for sparse matter [My Copy] Journal of Physics: Condensed Matter, Vol. 21, No. 8. (2009), 084203. by D. C. Langreth, B. I. Lundqvist, S. D. Chakarova-Kack, et al.V. R. Cooper, M. Dion, P. Hyldgaard, A. Kelkkanen, J. Kleis, Lingzhu Kong, Shen Li, P. G. Moses, E. Murray, A. Puzder, H. Rydberg, E. Schroder, T. Thonhauser posted to van_der_waals dft adsorption by janneb on 2009-09-10 16:09:54 as
	An object-oriented scripting interface to a legacy electronic structure code [My Copy] Computing in Science & Engineering In Computing in Science & Engineering, Vol. 4, No. 3. (2002), pp. 56-66. by S. R. Bahn, K. W. Jacobsen posted to python dft ase by janneb on 2009-08-20 14:05:55 as
	Van der Waals Density Functional for General Geometries [My Copy] Physical Review Letters, Vol. 92, No. 24. (Jun 2004), 246401. by M. Dion, H. Rydberg, E. Schröder, D. C. Langreth, B. I. Lundqvist posted to van_der_waals dft by janneb on 2009-08-18 16:31:30 as
	Comment on "Generalized Gradient Approximation Made Simple" [My Copy] Physical Review Letters, Vol. 80, No. 4. (Jan 1998), 890. by Yingkai Zhang, Weitao Yang posted to revpbe pbe gga dft by janneb on 2009-08-18 16:23:53 as
	Generalized Gradient Approximation Made Simple [Phys. Rev. Lett. 77, 3865 (1996)] [My Copy] Physical Review Letters, Vol. 78, No. 7. (Feb 1997), 1396. by John P. Perdew, Kieron Burke, Matthias Ernzerhof posted to pbe gga dft by janneb on 2009-08-18 16:22:16 as
	Efficient implementation of a van der Waals density functional: Application to double-wall carbon nanotubes [My Copy] (1 Dec 2008) by Guillermo Roman-Perez, Jose M. Soler posted to van_der_waals fft dft by janneb on 2009-08-18 16:15:22 as along with 1 person kas
	Real-space grid implementation of the projector augmented wave method [My Copy] Physical Review B, Vol. 71, No. 3. (21 Jan 2005), 035109. by J. J. Mortensen, L. B. Hansen, K. W. Jacobsen posted to paw dft by janneb on 2009-08-18 15:43:35 as
	Projector augmented-wave method [My Copy] Physical Review B, Vol. 50, No. 24. (15 Dec 1994), pp. 17953-17979. by P. E. Blöchl posted to paw dft by janneb on 2009-08-18 15:40:12 as along with 2 people paul82 jsm
	The SIESTA method for ab initio order-N materials simulation [My Copy] Journal of Physics: Condensed Matter, Vol. 14, No. 11. (2002), pp. 2745-2779. by Jose M. Soler, Emilio Artacho, Julian D. Gale, et al.Alberto Garcia, Javier Junquera, Pablo Ordejon, Daniel Sanchez-Portal posted to siesta dft by janneb on 2009-08-18 15:23:41 as along with 1 person inconnu
	State of the art and perspectives on materials and applications of photocatalysis over TiO2 [My Copy] Journal of Applied Electrochemistry, Vol. 35, No. 7. (17 July 2005), pp. 655-663. by Alexander Agrios, Pierre Pichat posted to tio2 photocatalysis catalysis by janneb on 2009-08-18 11:29:41 as along with 1 group catalysis
	Comparison of the full-potential and frozen-core approximation approaches to density-functional calculations of surfaces [My Copy] Physical Review B (Condensed Matter and Materials Physics), Vol. 73, No. 3. (2006), 035404. by Adam Kiejna, Georg Kresse, Jutta Rogal, Abir De Sarkar, Karsten Reuter, Matthias Scheffler posted to adsorption carbon_monoxide dft oxygen surface by janneb on 2009-06-24 15:16:33 as along with 1 group catalysis
	Linear-scaling self-consistent implementation of the van der Waals density functional [My Copy] Physical Review B (Condensed Matter and Materials Physics), Vol. 79, No. 20. (2009), 201105. by Andris Gulans, Martti J. Puska, Risto M. Nieminen posted to dft van_der_waals by janneb on 2009-06-09 09:32:39 as
	Adsorption of benzene, phenol, propane and carbonic acid molecules on oxidized Al(111) and α- Al2O3(0001) surfaces: a first-principles study [My Copy] Journal of Physics: Condensed Matter, Vol. 21, No. 22. (2009), 225001. by Janne Blomqvist, Petri Salo posted to adsorption alumina aluminium benzene bpa-pc carbonic_acid dft oxide phenol polycarbonate polymer surface by janneb on 2009-06-09 09:16:01 as
	Polymers near Metal Surfaces: Selective Adsorption and Global Conformations [My Copy] Physical Review Letters, Vol. 89, No. 15. (Sep 2002), 156103. by L. Delle Site, C. F. Abrams, A. Alavi, K. Kremer posted to adsorption bpa-pc molecular_dynamics nickel phenol polycarbonate polymer surface by janneb on 2009-04-02 12:32:07 as
	Long time atomistic polymer trajectories from coarse grained simulations: bisphenol-A polycarbonate [My Copy] Soft Matter, Vol. 2, No. 5. (2006), pp. 409-414. by Berk Hess, Salvador Leon, Nico Vegt, Kurt Kremer posted to molecular_dynamics polycarbonate polymer bpa-pc by janneb on 2009-03-31 14:48:13 as along with 1 group Soft Matter
	GROMACS: fast, flexible, and free. [My Copy] Journal of computational chemistry, Vol. 26, No. 16. (December 2005), pp. 1701-1718. by David Van Der Spoel, Erik Lindahl, Berk Hess, Gerrit Groenhof, Alan E. Mark, Herman J. Berendsen posted to molecular_dynamics by janneb on 2009-03-25 13:57:10 as along with 20 people and 2 groups arifor krapnik r2s2 dsmueller oteri choonpeng sebk dimka jwm ttjoseph bilab rabio Dinler tji softsimu ashaytan robertvacha sunnytov Diego_Prada A_Coletta_Thesis Radiation_Damage Stressosome
	GROMACS: A message-passing parallel molecular dynamics implementation [My Copy] Computer Physics Communications, Vol. 91, No. 1-3. (02 September 1995), pp. 43-56. by H. Berendsen posted to molecular_dynamics by janneb on 2009-03-25 13:54:37 as along with 7 people trishul xiaoshijun choonpeng ffranca tji robertvacha gisle
	GROMACS 4: Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation [My Copy] Journal of Chemical Theory and Computation, Vol. 4, No. 3. (1 March 2008), pp. 435-447. by Berk Hess, Carsten Kutzner, David van der Spoel, Erik Lindahl posted to molecular_dynamics by janneb on 2009-03-25 13:51:27 as along with 23 people and 2 groups sunnytov softsimu parnell rabio oteri krapnik robertvacha rodrigofaccioli pavanghatty ZhangYinhe okapi flbarroso marceavi A_Coletta_Thesis choonpeng Lombardo_7 jwm daevans mmuecke sobolevnrm r2s2 middledomain loison Structural Biology Group TorVergata baker-group
	GROMACS 3.0: a package for molecular simulation and trajectory analysis [My Copy] Journal of Molecular Modeling, Vol. 7, No. 8. (2001), pp. 306-317. by Erik Lindahl, Berk Hess, David van der Spoel posted to molecular_dynamics by janneb on 2009-03-25 13:34:20 as along with 9 people and 2 groups trishul FilipeMaia r2s2 dsmueller choonpeng sebk rabio roland_ewald tji dIEMoSIRIS MoSi-Rostock
	P-LINCS: A Parallel Linear Constraint Solver for Molecular Simulation [My Copy] J. Chem. Theory Comput., Vol. 4, No. 1. (8 January 2008), pp. 116-122. by B. Hess posted to molecular_dynamics by janneb on 2009-03-25 13:27:29 as along with 2 people r2s2 choonpeng
	Semiempirical approach to the energetics of interlayer binding in graphite [My Copy] Physical Review B, Vol. 70, No. 20. (30 November 2004), 205431. by Masayuki Hasegawa, Kazume Nishidate posted to gga graphene lda van_der_waals by janneb on 2009-03-09 17:54:06 as
	Sorption of aqueous carbonic, acetic, and oxalic acids onto -alumina [My Copy] Journal of Colloid and Interface Science, Vol. 287, No. 2. (15 July 2005), pp. 444-451. by C. Alliot, L. Bion, F. Mercier, P. Toulhoat posted to alumina carbonic_acid by janneb on 2009-02-20 20:07:25 as
	The adsorption of aromatics on sp-metals: benzene on Al(111) [My Copy] Chemical Physics Letters, Vol. 318, No. 1-3. (18 February 2000), pp. 43-48. by R. Duschek, F. Mittendorfer, R. I. R. Blyth, F. P. Netzer, J. Hafner, M. G. Ramsey posted to adsorption aluminium benzene dft surface by janneb on 2009-02-19 15:47:38 as
	Combined Coarse-Grained and Atomistic Simulation of Liquid Bisphenol A-Polycarbonate: Liquid Packing and Intramolecular Structure [My Copy] Macromolecules, Vol. 36, No. 1. (14 January 2003), pp. 260-267. by C. F. Abrams, K. Kremer posted to bpa-pc molecular_dynamics polymer by janneb on 2009-02-17 20:23:20 as along with 1 group Soft Matter
	Canonical sampling through velocity rescaling. [My Copy] The Journal of chemical physics, Vol. 126, No. 1. (7 January 2007), 014101. by Giovanni Bussi, Davide Donadio, Michele Parrinello posted to molecular_dynamics thermostats by janneb on 2009-02-10 15:13:13 as along with 4 people and 1 group arnaucordomi daevans OndrejMarsalek michaelbussmann Soft Matter
	Comparison of dissipative particle dynamics and Langevin thermostats for out-of-equilibrium simulations of polymeric systems [My Copy] Physical Review E (Statistical, Nonlinear, and Soft Matter Physics), Vol. 76, No. 2. (2007), 026706. by C. Pastorino, T. Kreer, M. Müller, K. Binder posted to couette_flow dpd langevin poiseuille_flow polymer thermostats by janneb on 2009-02-10 12:09:35 as along with 2 people and 1 group 6rheology softsimu Soft Matter
	Atomic and electronic structure of the corundum ( alpha -alumina) (0001) surface [My Copy] Physical Review B, Vol. 49, No. 11. (15 March 1994), 7691. by T. J. Godin, John P. Lafemina posted to alumina dft surface by janneb on 2009-02-05 12:31:53 as
	Equilibration of long chain polymer melts in computer simulations [My Copy] The Journal of Chemical Physics, Vol. 119, No. 24. (2003), pp. 12718-12728. by Rolf Auhl, Ralf Everaers, Gary S. Grest, Kurt Kremer, Steven J. Plimpton posted to equilibration melt molecular_dynamics polymer by janneb on 2009-02-02 22:19:18 as along with 1 group Soft Matter
	Review of solutions to global warming, air pollution, and energy security [My Copy] Energy Environ. Sci. (2009) by Mark Z. Jacobson posted to energy global_warming pollution by janneb on 2008-12-20 19:25:29 as along with 3 people LondonAnalytics mrobles GeeSharpMinor
	Adsorption of phenol on graphite(0001) and alpha-Al[sub 2]O[sub 3](0001): Nature of van der Waals bonds from first-principles calculations [My Copy] Physical Review B (Condensed Matter and Materials Physics), Vol. 74, No. 15. (2006) by Svetla D. Chakarova-Käck, Öyvind Borck, Elsebeth Schröder, Bengt I. Lundqvist posted to adsorption alumina dft oxide phenol surface van_der_waals by janneb on 2008-12-15 12:56:57 as
	The electronic structure effect in heterogeneous catalysis [My Copy] Catalysis Letters, Vol. 100, No. 3-4. (April 2005), pp. 111-114. by A. Nilsson, L. Pettersson, B. Hammer, T. Bligaard, C. Christensen, J. Norskov posted to carbon_monoxide catalysis dft nitrogen oxygen surface by janneb on 2008-11-20 09:49:23 as along with 1 group catalysis
	Changing the Activity of Electrocatalysts for Oxygen Reduction by Tuning the Surface Electronic Structure [My Copy] Angewandte Chemie International Edition, Vol. 45, No. 18. (2006), pp. 2897-2901. by Vojislav Stamenkovic, Bongjin S. Mun, Karl J. . J. Mayrhofer, et al.Philip N. Ross, Nenad M. Markovic, Jan Rossmeisl, Jeff Greeley, Jens K. Nørskov posted to catalysis dft oxygen platinum surface by janneb on 2008-11-10 14:10:51 as along with 1 group catalysis
	Adsorption of CO on Pd(100): Steering into less favored adsorption sites [My Copy] Physical Review B, Vol. 57, No. 16. (15 April 1998), 10110. by A. Eichler, J. Hafner posted to carbon_monoxide dft palladium surface by janneb on 2008-09-30 13:52:18 as along with 1 group catalysis
	The energetics of water on oxide surfaces by quantum Monte Carlo [My Copy] (13 Apr 2006) by D. Alfe`, M. J. Gillan posted to oxide qmc surface water monte_carlo by janneb on 2008-09-18 08:48:05 as
	Adsorption and diffusion dynamics of atomic and molecular oxygen on reconstructed Cu(100) [My Copy] Physical Review B (Condensed Matter and Materials Physics), Vol. 75, No. 7. (2007) by S. Jaatinen, J. Blomqvist, P. Salo, et al.A. Puisto, M. Alatalo, M. Hirsimäki, M. Ahonen, M. Valden posted to adsorption copper dft dynamics oxygen surface by janneb on 2008-09-17 18:58:57 as
	S and O adsorption on pure and Ge doped Ag(1 1 1) [My Copy] Surface Science In Proceedings of the 22nd European Conference on Surface Science, Vol. 566-568, No. Part 2. (20 September 2004), pp. 1067-1070. by J. Blomqvist, P. Salo, M. Alatalo posted to adsorption dft surface sulphur silver oxygen by janneb on 2008-09-17 18:48:32 as

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dft	21
surface	13
molecular_dynamics	10
adsorption	8
van_der_waals	6
polymer	6
oxygen	5
alumina	4
bpa-pc	4
phenol	3
carbon_monoxide	3
oxide	3
catalysis	3
aluminium	3
polycarbonate	3
gga	3
carbonic_acid	2
paw	2
pbe	2
thermostats	2
benzene	2
monte_carlo	1
couette_flow	1
python	1
melt	1
silver	1
nickel	1
siesta	1
dynamics	1
palladium	1
revpbe	1
nitrogen	1
poiseuille_flow	1
relaxation	1
platinum	1
graphene	1
equilibration	1
qmc	1
fft	1
copper	1
tio2	1
energy	1
ase	1
water	1
pollution	1
photocatalysis	1
lda	1
dpd	1
sulphur	1
langevin	1
electrostatic	1
global_warming	1

janneb's library 38 articles Export

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