| Defects in SiO_ {2} as the possible origin of near interface traps in the SiC∕ SiO_ {2} system: A systematic theoretical study JM Knaup, P Deák, T Frauenheim, A Gali, Z Hajnal, WJ Choyke Physical Review B 72 (11), 115323, 2005 | 197 | 2005 |
| The mechanism of defect creation and passivation at the SiC/SiO2 interface P Deák, JM Knaup, T Hornos, C Thill, A Gali, T Frauenheim Journal of Physics D: Applied Physics 40 (20), 6242, 2007 | 191 | 2007 |
| Theoretical study of the mechanism of dry oxidation of -SiC JM Knaup, P Deák, T Frauenheim, A Gali, Z Hajnal, WJ Choyke Physical review B 71 (23), 235321, 2005 | 185 | 2005 |
| Stiffening of organosilicate glasses by organic cross-linking H Li, JM Knaup, E Kaxiras, JJ Vlassak Acta Materialia 59 (1), 44-52, 2011 | 80 | 2011 |
| Initial Steps toward Automating the Fitting of DFTB E rep (r) JM Knaup, B Hourahine, T Frauenheim The Journal of Physical Chemistry A 111 (26), 5637-5641, 2007 | 48 | 2007 |
| In situ parameterisation of SCC-DFTB repulsive potentials by iterative Boltzmann inversion M Doemer, E Liberatore, JM Knaup, I Tavernelli, U Rothlisberger Molecular Physics 111 (22-23), 3595-3607, 2013 | 39 | 2013 |
| Computational studies on polymer adhesion at the surface of γ-Al2O3. I. The adsorption of adhesive component molecules from the gas phase JM Knaup, C Köhler, T Frauenheim, AT Blumenau, M Amkreutz, ... The Journal of Physical Chemistry B 110 (41), 20460-20468, 2006 | 39 | 2006 |
| Defects of the SiC/SiO2 interface: energetics of the elementary steps of the oxidation reaction P Deák, A Gali, J Knaup, Z Hajnal, T Frauenheim, P Ordejón, JW Choyke Physica B: Condensed Matter 340, 1069-1073, 2003 | 21 | 2003 |
| Hydrogen adsorption and etching on the Si-rich 3 C-SiC (001) 3× 2 surface: First-principles molecular dynamics calculations P Deák, B Aradi, JM Knaup, T Frauenheim Physical Review B 79 (8), 085314, 2009 | 18 | 2009 |
| How the aggregation of oxygen vacancies in rutile-based TiO 2− δ phases causes memristive behavior W Heckel, M Wehlau, SB Maisel, T Frauenheim, JM Knaup, S Müller Physical Review B 92 (21), 214104, 2015 | 17 | 2015 |
| Effects of molecular dynamics thermostats on descriptions of chemical nonequilibrium AJ Page, T Isomoto, JM Knaup, S Irle, K Morokuma Journal of Chemical Theory and Computation 8 (11), 4019-4028, 2012 | 17 | 2012 |
| Computational investigation of the adsorption of polyalkylene glycols on copper surfaces for copper electrodeposition R Schmidt, JM Knaup, HF von Horsten Advanced Theory and Simulations 3 (1), 1900160, 2020 | 14 | 2020 |
| Reduction of the TiO2–x melting temperature induced by oxygen deficiency with implications on experimental data accuracy and structural transition processes JM Knaup, J Marx, T Frauenheim physica status solidi (RRL)–Rapid Research Letters 8 (6), 549-553, 2014 | 14 | 2014 |
| The mechanism of defect creation and passivation at the SiC/SiO2 interface P Deák, J Knaup, C Thill, T Frauenheim, T Hornos, A Gali Journal of Physics D: Applied Physics 41 (4), 049801, 2008 | 12 | 2008 |
| Influence of CH 2 content and network defects on the elastic properties of organosilicate glasses JM Knaup, H Li, JJ Vlassak, E Kaxiras Physical Review B 83 (5), 054204, 2011 | 10 | 2011 |
| Quantum mechanical and molecular mechanical simulation approaches bridging length and time scales for simulation of interface reactions in realistic environments JM Knaup, P Tölle, C Köhler, T Frauenheim The European Physical Journal Special Topics 177 (1), 59-81, 2009 | 10 | 2009 |
| Identification of defects at the interface between 3C‐SiC quantum dots and a SiO2 embedding matrix M Vörös, A Gali, E Kaxiras, T Frauenheim, JM Knaup physica status solidi (b) 249 (2), 360-367, 2012 | 7 | 2012 |
| The search for near interface oxide traps-First-principles calculations on intrinsic SiO2 defects JM Knaup, P Deák, A Gali, Z Hajnal, T Frauenheim, WJ Choyke Materials Science Forum 483, 569-572, 2005 | 6 | 2005 |
| The dielectric response of low-k interlayer dielectric material characterized by electron energy loss spectroscopy PK Singh, JM Knaup, S Zimmermann, S Schulze, SE Schulz, ... Microporous and Mesoporous Materials 187, 23-28, 2014 | 5 | 2014 |
| Permutation-invariant collective variable to track and drive vacancy dynamics in simulations of solids JM Knaup, M Wehlau, T Frauenheim Physical Review B 88 (22), 220101, 2013 | 4 | 2013 |
Thomas FrauenheimProfessor für Computational Materials ScienceVerified email at bccms.uni-bremen.de
