Journal Article (417)

381.
Journal Article
Hickel, T.; Dick, A.; Grabowski, B.; Körmann, F.; Neugebauer, J.: Steel design from fully parameter-free ab initio computer simulations. Steel Research International 80, pp. 4 - 8 (2009)
382.
Journal Article
Lymperakis, L.; Friák, M.; Neugebauer, J.: Atomistic calculations on interfaces: Bridging the length and time scales. The European Physics Journal Special Topics 177, pp. 41 - 57 (2009)
383.
Journal Article
Ma, D.; Friák, M.; Neugebauer, J.; Raabe, D.; Roters, F.: Multiscale simulation of polycrystal mechanics of textured β-Ti alloys using ab initio and crystal-based finite element methods. Physica Status Solidi B 245 (12), pp. 2642 - 2648 (2008)
384.
Journal Article
Marquardt, O.; Mourad, D.; Schulz, S.; Hickel, T.; Czycholl, G.; Neugebauer, J.: A comparison of atomistic and continuum theoretical approaches to determine electronic properties of GaN/AlN quantum dots. Physical Review B 78, 235302 (2008)
385.
Journal Article
Lencer, D.; Salinga, M.; Grabowski, B.; Hickel, T.; Neugebauer, J.: A map for phase-change materials. Nature Materials 7, pp. 972 - 977 (2008)
386.
Journal Article
Friák, M.; Counts, W. A.; Raabe, D.; Neugebauer, J.: Error-propagation in multiscale approaches to the elasticity of polycrystals. Physica Status Solidi (B) 245, pp. 2636 - 2641 (2008)
387.
Journal Article
Lange, B.; Posner, R.; Pohl, K.; Thierfelder, C.; Grundmeier, G.; Blankenburg, S.; Schmidt, W.G.: Water adsorption on hydrogenated Si(111) surfaces. Surface Science 603 (1), pp. 60 - 64 (2008)
388.
Journal Article
Körmann, F.; Kienert, J.; Schwieger, S.; Nolting, W.: Cu cap layer on Ni8/Cu(001): reorientation and Tc-shift. The European Physical Journal B 65, pp. 499 - 504 (2008)
389.
Journal Article
Körmann, F.; Dick, A.; Grabowski, B.; Hallstedt, B.; Hickel, T.; Neugebauer, J.: Free energy of bcc iron: Integrated ab initio derivation of vibrational, electronic, and magnetic contributions. Physical Review B 78, 033102 (2008)
390.
Journal Article
Friák, M.; Sob, M.: Ab initio study of the bcc-hcp transformation in iron. Physical Review B 77, 174117, p. 174117 (2008)
391.
Journal Article
Ismer, L.; Ireta, J.; Neugebauer, J.: First principles free energy analysis of helix stability: The origin of the low entropy in pi-helices. Journal of Physical Chemistry B 112, pp. 4109 - 4112 (2008)
392.
Journal Article
Rinke, P.; Winkelnkemper, M.; Qteish, A.; Bimberg, D.; Neugebauer, J.; Scheffler, M.: Consistent set of band parameters for the group-III nitrides AlN, GaN, and InN. Physical Review B 77, 075202 (2008)
393.
Journal Article
Rinke, P.; Qteish, A.; Bimberg, D.; Neugebauer, J.; Scheffler, M.: Exciting prospects for solids: Exact-exchange based functionals meet quasiparticle energy. Physica Status Solidi (B) 245 (5), pp. 929 - 945 (2008)
394.
Journal Article
Counts, W. A.; Friak, M.; Battaile, C. C.; Raabe, D.; Neugebauer, J.: A comparison of polycrystalline elastic constants computed by analytic homogenization schemes and FEM. Physica Status Solidi B 245, pp. 2630 - 2635 (2008)
395.
Journal Article
Albrecht, M.; Abu-Farsakh, H.; Remmele, T.; Geelhaar, L.; Riechert, H.; Neugebauer, J.: Compositional Correlation and Anticorrelation in Quaternary Alloys: Competition Between Bulk Thermodynamics and Surface Kinetics. Physical Review Letters 99 (20), 206103 (2007)
396.
Journal Article
Sob, M.; Friák, M.; Wang, L. G.; Kuriplach, J.: The role of ab initio electronic structure calculations in contemporary materials science - part 2. Journal of Functional Materials 1 (11), pp. 408 - 418 (2007)
397.
Journal Article
Sob, M.; Friák, M.; Wang, L. G.; Kuriplach, J.: The role of ab initio electronic structure calculations in contemporary materials science - part 1. Journal of Functional Materials 1 (10), pp. 363 - 367 (2007)
398.
Journal Article
Raabe, D.; Sander, B.; Friák, M.; Ma, D.; Neugebauer, J.: Theory-guided bottom-up design of β-titanium alloys as biomaterials based on first principles calculations: Theory and experiments. Acta Materialia 55 (13), pp. 4475 - 4487 (2007)
399.
Journal Article
Grabowski, B.; Hickel, T.; Neugebauer, J.: Ab initio study of the thermodynamic properties of nonmagnetic elementary fcc metals: Exchange-correlation-related error bars and chemical trends. Physical Review B 76 (2), 024309 (2007)
400.
Journal Article
Soon, A.; Wong, L.; Lee, M.; Todorova, M.; Delley, B.; Stampfl, C.: Nitrogen adsorption and thin surface nitrides on Cu(111) from first-principles. Surface Science 601, pp. 4775 - 4785 (2007)
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