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Hydrogen-bond networks in finite ice nanotubes., and . J. Comput. Chem., 32 (1): 99-105 (2011)Solid-state quantum chemistry with ΘΦ (ThetaPhi): Spin-liquids, superconductors, and magnetic superstructures made computationally available., , and . J. Comput. Chem., 42 (21): 1498-1513 (2021)Achieving band convergence by tuning the bonding ionicity in n-type Mg3Sb2., , , , , , , , , and 1 other author(s). J. Comput. Chem., 40 (18): 1693-1700 (2019)A density-functional study of the phase diagram of cementite-type (Fe, Mn)3C at absolute zero temperature., , and . J. Comput. Chem., 31 (14): 2620-2627 (2010)ΘΦ: Solid state package allowing Bardeen-Cooper-Schrieffer and magnetic superstructure electronic states., , and . Comput. Phys. Commun., (2020)A computational study of the crystal and electronic structure of the room temperature organometallic ferromagnet V(TCNE)2., and . J. Comput. Chem., 29 (13): 2220-2233 (2008)First-principles and molecular-dynamics study of structure and bonding in perovskite-type oxynitrides ABO2N (A = Ca, Sr, Ba; B = Ta, Nb)., and . J. Comput. Chem., 29 (13): 2260-2267 (2008)A combinatorial study of inverse Heusler alloys by first-principles computational methods., and . J. Comput. Chem., 31 (3): 612-619 (2010)Electronic structure and magnetic exchange coupling in ferromagnetic full Heusler alloys, , , and . Phys. Rev. B, 71 (1): 014425--12 (January 2005)cuVASP: A GPU-Accelerated Plane-Wave Electronic-Structure Code., , and . High Performance Computing in Science and Engineering, Springer, (2011)