Journal Article (534)
481.
Journal Article
22 (4), pp. 519 - 526 (2010)
Revealing the Design Principles of High-Performance Biological Composites Using Ab initio and Multiscale Simulations: The Example of Lobster Cuticle. Advanced Materials 482.
Journal Article
34, pp. 129 - 133 (2010)
Thermodynamic properties of cementite (Fe3C). CALPHAD: Computer Coupling of Phase Diagrams and Thermochemistry 483.
Journal Article
181, pp. 1051 - 1056 (2010)
Rapid filtration algorithm to construct a minimal basis on the fly from a primitive Gaussian basis. Computer Physics Communications 484.
Journal Article
80 (20), pp. 205104-1 - 205104-11 (2009)
Highly efficient method for Kohn-Sham density functional calculations of 500–10 000 atom systems. Physical Review B 485.
Journal Article
106, pp. 083707-1 - 083707-7 (2009)
Polarization-induced charge carrier separation in polar and nonpolar grown GaN quantum dots. Journal of Applied Physics 486.
Journal Article
80 (9), pp. 603 - 608 (2009)
The Effect of Disorder on the Concentration-Dependence of Stacking Fault Energies in Fe1-xMnx – A First Principles Study. Steel Research International 487.
Journal Article
103 (6), 065502 (2009)
Temperature Stabilized reconstructions at polar ZnO(0001). Physical Review Letters 488.
Journal Article
79 (22), pp. 224112-1 - 224112-5 (2009)
Interplay between long-range elastic and short-range chemical interactions in Fe–C martensite formation. Physical Review B 489.
Journal Article
79, pp. 241308-1 - 241308-4 (2009)
Large anisotropic adatom kinetics on nonpolar GaN surfaces: Consequences for surface morphologies and nanowire growth. Physical Review B 490.
Journal Article
79, 241103(R), pp. 1 - 4 (2009)
Direct minimization technique for metals in density-functional theory. Physical Review B 491.
Journal Article
79, 184406, pp. 184406-1 - 184406-5 (2009)
Pressure dependence of the Curie temperature in bcc iron studied by ab initio simulations. Physical Review B 492.
Journal Article
79, 155311, pp. 155311 - 155323 (2009)
Enhancing nitrogen solubility in GaAs and InAs by surface kinetics: An ab initio study. Physical Review B 493.
Journal Article
79 (13), 134106 (2009)
Ab initio up to the melting point: Anharmonicity and vacancies in aluminum. Physical Review B 494.
Journal Article
C6 (S2), pp. S557 - S560 (2009)
Influence of strain and polarization on electronic properties of a GaN/AlN quantum dot. Physica Status Solidi C 495.
Journal Article
102 (3), 035702 (2009)
Understanding the phase transformations of the Ni2MnGa shape memory system from first principles. Physical Review Letters 496.
Journal Article
102 (1), 016402 (2009)
Fully ab initio finite-size corrections for charged defect supercell calculations. Physical Review Letters 497.
Journal Article
57 (1), pp. 69 - 76 (2009)
Using ab initio calculations in designing bcc Mg-Li alloys for ultra light-weight applications. Acta Materialia 498.
Journal Article
80, pp. 4 - 8 (2009)
Steel design from fully parameter-free ab initio computer simulations. Steel Research International 499.
Journal Article
177, pp. 41 - 57 (2009)
Atomistic calculations on interfaces: Bridging the length and time scales. The European Physics Journal Special Topics 500.
Journal Article
B 245 (12), pp. 2642 - 2648 (2008)
Multiscale simulation of polycrystal mechanics of textured β-Ti alloys using ab initio and crystal-based finite element methods. Physica Status Solidi