Publikationen 2018

Internationale Zeitschriften

W. W. Rudolph and Gert Irmer
Hydration and Ion Pair Formation in Aqueous Lu3+-Solution
Molecules 23 (2018) 3237 (20pp)

S. Schwalbe, T. Hahn, S. Liebing, K. Trepte, J. Kortus
Fermi-Löwdin orbital self-interaction corrected density functional theory: Ionization potentials and enthalpies of formation
J. Computational Chem. 39 (2018) 2463 - 2471

K. Trepte, S. Schwalbe, J. Schaber, S. Krause, I. Senkovska, S. Kaskel, E. Brunner, J. Kortus, G. Seifert
Theoretical and experimental investigations of 129Xe NMR chemical shift isotherms in metal-organic frameworks
Phys. Chem. Chem. Phys. 20 (2018) 25039 - 25043

I. Plesco, J. Strobel, F. Schütt, C. Himcinschi, N. B. Sedrine, T. Monteiro, M.R. Correia, L. Gorceac, B. Cinic, V. Ursaki, J. Marx, B. Fiedler, Y.K. Mishra, L. Kienle, R. Adelung and I. Tiginyanu
Hierarchical Aerographite 3D flexible networks hybridized by InP micro/nanostructures for strain sensor applications
Scientific Reports  8 (2018) 13880_1-10

C.Himcinschi, C.Biermann, E.Storti, B.Dietrich, G.Wolf, J.Kortus,  C.G.Aneziris
Innovative carbon-bonded filters based on a new environmental-friendly binder system for steel melt filtration
J European Ceramic Society 38 (2018) 5580-5589

U. Kempe, G. Trullenque, R. Thomas, S. Sergeejv, S. Presnyakov, N. Rodionov, C. Himcinschi
Substitution-induced internal strain and high disorder in weakly radiation damaged hydrothermal zircon from Mt. Malosa, Malawi
European Journal of Mineralogy 30 (4) 659-679

A. Salomon, L. Amirkhanyan, C. Ullrich, M. Motylenko, O. Fabrichnaya, J. Kortus, D. Rafaja
Interface reactions between rutile coatings and molten aluminium or AlSi7Mg0.6 alloy
J European Ceramic Society 38 (2018) 5590-5600

T. Monecke, J. Monecke, T. J. Reynolds, S. Tsuruoka, M. M. Bennett, W. B. Skewes, R. M. Palin
Quartz Solubility in the H2O-NaCl System: A Framework for Understanding Vein Formation in Phorphyry Copper Deposits
Economic Geology 113 (2018) 1007 - 1046

G. A. H. Schober and R. Starke
Microscopic theory of refractive index applied to metamaterials: effective current response tensor corresponding to standard relation n2= εeffμeff 
European Physical Journal B  91 (2018) 146

M. Barchuk, M. Motylenko, G. Lukin, C. Röder, O. Pätzold, D. Rafaja
Influence of Ammonia flow on microstructural properties of polar GaN layers grown
Cryst. Res. Technol.  53 (2018) 1700113

R. Starke and G. A. H. Schober
Why history matters: Ab initio rederivation of Fresnel equation confirms microscopic theory of refractive index
Optik 198 (2018) 275 - 286

 

Doktor-, Master-, Bachelorarbeiten

Lenz Fiedler
Implementation and reassessment of the Fermi-Löwdin orbital self-interaction correction for LDA, GGA and mGGA functionals
Masterarbeit, 08.08.2018

Simon Brehm
Ramanspectroscopic characterization of AlGaN layers in dependence on Al content and the used substrate
Bachelorarbeit, 08.02.2018

 

Proceedings

T. Hahn, S. Schwalbe, S. Liebing, M. Pederson, J. Kortus
Progress in Fermi-Löwdin orbital self-interaction correction to DFT
(O 10.7) DPG conference Berlin, March 11 - 16, 2018
Verhandl. DPG (2018) (Vortrag)

S. Liebing, T. Hahn, J. Kortus
Rectification in molecular charge transfer systems
(O 35.7) DPG conference Berlin, March 11 - 16, 2018
Verhandl. DPG (2018) (Vortrag)

S. Liebing, S. Schwalbe, T. Hahn, J. Kortus
FLO-SIC DFT applied to pseudopotentials
(O 82.8) DPG conference Berlin, March 11 - 16, 2018
Verhandl. DPG (2018) (Poster)

L. Amirkhanyan, H. Nagaraj, J. Kortus
Corundum surface energies from DFT and MD simulations
(O 44.4) DPG conference Berlin, March 11 - 16, 2018
Verhandl. DPG (2018) (Poster)

S. Schwalbe, K. Trepte, J. Kortus
Computational thermodynamics: Meaningful phase diagrams without experimental input?
(MM 27.17) DPG conference Berlin, March 11 - 16, 2018
Verhandl. DPG (2018) (Poster)

S. Schwalbe, K. Trepte, J. Kortus
Metal-organic frameworks (MOFs): mechanical properties, electronic structure and molecular magnetism
(MM 47.3) DPG conference Berlin, March 11 - 16, 2018
Verhandl. DPG (2018) (Poster)

S. Schwalbe, T. Hahn, S. Liebing, K. Trepte, J. Kortus
Towards chemical accuracy of FLO-SIC
(O 82.5) DPG conference Berlin, March 11 - 16, 2018
Verhandl. DPG (2018) (Poster)

S. Schwalbe, S. Liebing, K. Trepte, T. Hahn, J. Kortus
Improvements for FLO-SIC: Electron force field (eFF) and Frozen-Core Approximation
(O 82.6) DPG conference Berlin, March 11 - 16, 2018
Verhandl. DPG (2018) (Poster)

L. Fiedler, J. Kortus, T. Hahn, S. Schwalbe
Implementation of the strongly constrained and appropriately normed semilocal density functional (SCAN) with self interaction correction (SIC)
(O 82.1) DPG conference Berlin, March 11 - 16, 2018
Verhandl. DPG (2018) (Poster)

J. Kraus, S. Schwalbe, T. Hahn, J. Kortus
Fermi-Löwdin orbital self-interaction corrected DFT for molecules
(O 82.2) DPG conference Berlin, March 11 - 16, 2018
Verhandl. DPG (2018) (Poster)

J. Richter, S. Schwalbe, J. Kortus, T. Hahn
Reliable magnetic properties for spin-crossover complexes with Fermi-Löwdin orbital self-interaction corrected DFT
(O 82.4) DPG conference Berlin, March 11 - 16, 2018
Verhandl. DPG (2018) (Poster)

C. Röder, M. Barchuk, T. Schneider, G. Lukin, F. Zimmermann, J. Kortus
Raman spectroscopic characterization of GaN grown by high-temperature vapor phase epitaxy
(HL 33.4) DPG conference Berlin, March 11 - 16, 2018
Verhandl. DPG (2018) (Poster)

J. Rix, C. Himcinschi, C. Röder, M. Rudolph, M. Yang, D. Rafaja, J. Kortus, M. Alexe
Ferroelastic domain identification in BiFeO3 crystals using Raman spectroscopy
(KFM 27.2) DPG conference Berlin, March 11 - 16, 2018
Verhandl. DPG (2018) (Poster)

R. Wirnata, R. Starke, G. Schober, J. Kortus
Wavevector dependent optical properties from wavevector independent ab initio conductivity tensor
(KFM 27.13) DPG conference Berlin, March 11 - 16, 2018
Verhandl. DPG (2018) (Poster)