Publications from the Defect Chemistry and Spectroscopy group
Journal Article (5)
1.
Journal Article
121 (41), pp. 22680 - 22689 (2017)
First-Principles study of intrinsic defects in ammonia borane. The Journal of Physical Chemistry C 2.
Journal Article
178, pp. 96 - 104 (2017)
Electronic structure of metastable bcc Cu–Cr alloy thin films: Comparison of electron energy-loss spectroscopy and first-principles calculations. Ultramicroscopy 3.
Journal Article
95 (16), 165126 (2017)
Accurate electronic free energies of the 3d, 4d, and 5d transition metals at high temperatures. Physical Review B 4.
Journal Article
133, pp. 71 - 81 (2017)
On-the-fly parameterization of internal coordinate force constants for quasi-Newton geometry optimization in atomistic calculations. Computational Materials Science 5.
Journal Article
7 (1), 7762819, pp. 313 - 321 (2017)
Cd and Impurity Redistribution at the CdS/CIGS Interface After Annealing of CIGS-Based Solar Cells Resolved by Atom Probe Tomography. IEEE Journal of Photovoltaics Talk (2)
6.
Talk
Ab initio simulations of charged surfaces. Workshop “High electric fields in electrochemistry and atom probe tomography", Ringberg Castle, Germany (2017)
7.
Talk
Ab initio simulations of charged surfaces. 57th Sanibel Meeting, St. Simons Island, GA, USA (2017)