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)

Lencer, D.; Salinga, M.; Grabowski, B.; Hickel, T.; Neugebauer, J.: A map for phase-change materials. Nature Materials 7, S. 972 - 977 (2008)

Friák, M.; Counts, W. A.; Raabe, D.; Neugebauer, J.: Error-propagation in multiscale approaches to the elasticity of polycrystals. Physica Status Solidi (B) 245, S. 2636 - 2641 (2008)

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), S. 60 - 64 (2008)

Körmann, F.; Kienert, J.; Schwieger, S.; Nolting, W.: Cu cap layer on Ni₈/Cu(001): reorientation and T_c-shift. The European Physical Journal B 65, S. 499 - 504 (2008)

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)

Friák, M.; Sob, M.: Ab initio study of the bcc-hcp transformation in iron. Physical Review B 77, 174117, S. 174117 (2008)

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, S. 4109 - 4112 (2008)

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)

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), S. 929 - 945 (2008)

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, S. 2630 - 2635 (2008)

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)

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), S. 408 - 418 (2007)

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), S. 363 - 367 (2007)

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), S. 4475 - 4487 (2007)

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)

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, S. 4775 - 4785 (2007)

Rosa, A. L.; Neugebauer, J.: First-principles calculations of the structural and electronic properties of clean GaN (0001) surfaces. Physical Review B 73 (20), S. 205346-1 - 205346-13 (2006)

Hickel, T.; Nolting, W.: A self-consistent projection-operator approach to the Kondo-lattice model. Physica B-Condensed Matter 378-80, S. 706 - 707 (2006)

Pascual, J. I.; Dick, A.; Hansmann, M.; Rust, H.-P.; Neugebauer, J.; Horn, K.: Bulk Electronic Structure of Metals Resolved with Scanning Tunneling Microscopy. Physical Review Letters 96, S. 046801-1 - 046801-4 (2006)