Jan M. Knaup
Jan M. Knaup
Atotech Deutschland GmbH, Berlin
Email verificata su atotech.com - Home page
Titolo
Citata da
Citata da
Anno
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
1672005
Theoretical study of the mechanism of dry oxidation of 4 H-SiC
JM Knaup, P Deák, T Frauenheim, A Gali, Z Hajnal, WJ Choyke
Physical Review B 71 (23), 235321, 2005
1652005
The mechanism of defect creation and passivation at the SiC/SiO2 interface
P Deak, JM Knaup, T Hornos, C Thill, A Gali, T Frauenheim
Journal of Physics D: Applied Physics 40 (20), 6242, 2007
1542007
Stiffening of organosilicate glasses by organic cross-linking
H Li, JM Knaup, E Kaxiras, JJ Vlassak
Acta materialia 59 (1), 44-52, 2011
532011
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
352007
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
282006
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
252013
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
202003
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
172009
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
122015
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
122012
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
112014
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
112008
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
102011
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
92009
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
72012
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
62005
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
42014
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
42013
Ab initio simulation of interface reactions as a foundation of understanding polymorphism
JM Knaup, C Köhler, M Hoffmann, PH König, T Frauenheim
The European Physical Journal Special Topics 149 (1), 127-144, 2007
42007
Il sistema al momento non puň eseguire l'operazione. Riprova piů tardi.
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