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Hydrogen-bond networks in finite ice nanotubes., and . Journal of Computational Chemistry, 32 (1): 99-105 (2011)V16N1.5: Metastable or Missing in the Binary Phase Diagram?, , , and . Zeitschrift für anorganische und allgemeine Chemie, 641 (15): 2610-2616 (2015)A density-functional study of the phase diagram of cementite-type (Fe, Mn)3C at absolute zero temperature., , and . Journal of Computational Chemistry, 31 (14): 2620-2627 (2010)Achieving band convergence by tuning the bonding ionicity in n-type Mg3Sb2., , , , , , , , , and 1 other author(s). Journal of Computational Chemistry, 40 (18): 1693-1700 (2019)Synthesis of Metastable Co4N, Co3N, Co2N, and CoO0.74N0.24 from a Single Azide Precursor and Intermediates in CoBr2 Ammonolysis, , , , , and . European journal of inorganic chemistry, 2016 (29): 4792-4801 (2016)Electronic structure and thermodynamics of V2O3 polymorphs., , , , , , , and . Journal of Computational Chemistry, 33 (26): 2102-2107 (2012)A combinatorial study of full Heusler alloys by first-principles computational methods., and . Journal of Computational Chemistry, 30 (8): 1290-1299 (2009)Automated first-principles mapping for phase-change materials., , and . Journal of Computational Chemistry, 38 (9): 620-628 (2017)A theoretical study on the structures and energetics of hypothetical TiM(NCN)3 compounds of the 3d transition metals., and . Journal of Computational Chemistry, 26 (11): 1180-1188 (2005)cuVASP: A GPU-Accelerated Plane-Wave Electronic-Structure Code., , and . High Performance Computing in Science and Engineering, Springer, (2011)