Publications of J. Neugebauer
All genres
Journal Article (323)
301.
Journal Article
112, pp. 4109 - 4112 (2008)
First principles free energy analysis of helix stability: The origin of the low entropy in pi-helices. Journal of Physical Chemistry B 302.
Journal Article
77, 075202 (2008)
Consistent set of band parameters for the group-III nitrides AlN, GaN, and InN. Physical Review B 303.
Journal Article
245 (5), pp. 929 - 945 (2008)
Exciting prospects for solids: Exact-exchange based functionals meet quasiparticle energy. Physica Status Solidi (B) 304.
Journal Article
B 245, pp. 2630 - 2635 (2008)
A comparison of polycrystalline elastic constants computed by analytic homogenization schemes and FEM. Physica Status Solidi 305.
Journal Article
99 (20), 206103 (2007)
Compositional Correlation and Anticorrelation in Quaternary Alloys: Competition Between Bulk Thermodynamics and Surface Kinetics. Physical Review Letters 306.
Journal Article
55 (13), pp. 4475 - 4487 (2007)
Theory-guided bottom-up design of β-titanium alloys as biomaterials based on first principles calculations: Theory and experiments. Acta Materialia 307.
Journal Article
76 (2), 024309 (2007)
Ab initio study of the thermodynamic properties of nonmagnetic elementary fcc metals: Exchange-correlation-related error bars and chemical trends. Physical Review B 308.
Journal Article
73 (20), pp. 205346-1 - 205346-13 (2006)
First-principles calculations of the structural and electronic properties of clean GaN (0001) surfaces. Physical Review B 309.
Journal Article
96, pp. 046801-1 - 046801-4 (2006)
Bulk Electronic Structure of Metals Resolved with Scanning Tunneling Microscopy. Physical Review Letters 310.
Journal Article
89 (16), 161919 (2006)
Band gap and band parameters of InN and GaN from quasiparticle energy calculations based on exact-exchange density-functional theory. Applied Physics Letters 311.
Journal Article
600 (2), pp. 229 - 335 (2006)
Polarity inversion of GaN (0001) surfaces induced by Si adsorption. Surface Science 312.
Journal Article
73, 20, p. 205314 (2006)
Understanding Si adsorption on GaN (0001) surfaces using first-principles calculations. Physical Review B 313.
Journal Article
36, pp. 179 - 198 (2006)
Hydrogen in Semiconductors. Annual Review of Materials Research 314.
Journal Article
243, 7, pp. 1583 - 1587 (2006)
Generalized Wannier functions: An efficient way to construct ab-initio tight-binding parameters for group-III nitrides. Physica Status Solidi B: Basic Research 315.
Journal Article
74, pp. 115409-1 - 115409-15 (2006)
Energy-dependent contrast in atomic-scale spin-polarized scanning tunneling microscopy of Mn3N2 (010): Experiment and First-Principles Theory. Physical Review B 316.
Journal Article
7, pp. 126 - 160 (2005)
Combining GW calculations with exact-exchange density-functional theory: An analysis of valence-band photoemission for compound seminconductors. New Journal of Physics 317.
Journal Article
71 (3), 035314 (2005)
Chemically ordered AlGaN alloys: Spontaneous formation of natural quantum dots. Physical Review B 318.
Journal Article
127, 49, pp. 17241 - 17244 (2005)
Structural transitions in the polyalanine a-Helix under uniaxial strain. Journal of the American Chemical Society 319.
Journal Article
71, 031911 (2005)
Phonon-spectra and thermodynamic properties of the infinite polyalanine alpha-helix: A DFT-based harmonic vibrational analysis. Physical Review E 320.
Journal Article
87, 141914 (2005)
Metal-adlayer-stabilized ZnO(0001) sufaces: Towards a new growth mode for oxides. Applied Physics Letters