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Journal Article
7, pp. 972 - 977 (2008)
A map for phase-change materials. Nature Materials 502.
Journal Article
245, pp. 2636 - 2641 (2008)
Error-propagation in multiscale approaches to the elasticity of polycrystals. Physica Status Solidi (B) 503.
Journal Article
603 (1), pp. 60 - 64 (2008)
Water adsorption on hydrogenated Si(111) surfaces. Surface Science 504.
Journal Article
65, pp. 499 - 504 (2008)
Cu cap layer on Ni8/Cu(001): reorientation and Tc-shift. The European Physical Journal B 505.
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78, 033102 (2008)
Free energy of bcc iron: Integrated ab initio derivation of vibrational, electronic, and magnetic contributions. Physical Review B 506.
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77, 174117, p. 174117 (2008)
Ab initio study of the bcc-hcp transformation in iron. Physical Review B 507.
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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 508.
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77, 075202 (2008)
Consistent set of band parameters for the group-III nitrides AlN, GaN, and InN. Physical Review B 509.
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245 (5), pp. 929 - 945 (2008)
Exciting prospects for solids: Exact-exchange based functionals meet quasiparticle energy. Physica Status Solidi (B) 510.
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B 245, pp. 2630 - 2635 (2008)
A comparison of polycrystalline elastic constants computed by analytic homogenization schemes and FEM. Physica Status Solidi 511.
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99 (20), 206103 (2007)
Compositional Correlation and Anticorrelation in Quaternary Alloys: Competition Between Bulk Thermodynamics and Surface Kinetics. Physical Review Letters 512.
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1 (11), pp. 408 - 418 (2007)
The role of ab initio electronic structure calculations in contemporary materials science - part 2. Journal of Functional Materials 513.
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1 (10), pp. 363 - 367 (2007)
The role of ab initio electronic structure calculations in contemporary materials science - part 1. Journal of Functional Materials 514.
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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 515.
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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 516.
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601, pp. 4775 - 4785 (2007)
Nitrogen adsorption and thin surface nitrides on Cu(111) from first-principles. Surface Science 517.
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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 518.
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378-80, pp. 706 - 707 (2006)
A self-consistent projection-operator approach to the Kondo-lattice model. Physica B-Condensed Matter 519.
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96, pp. 046801-1 - 046801-4 (2006)
Bulk Electronic Structure of Metals Resolved with Scanning Tunneling Microscopy. Physical Review Letters 520.
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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