Dr. Maximilian Seel
research focuses on investigating excitonic structure of
strain-induced changes in the band gaps of carbon nanotubes
using the GW approximation and its implementation in VASP.
Preliminary study so far (reference #3 in the list of
publications below) found a remarkable agreement with some
experimental data but a disagreement with experimental optical
transition energies based on Rayleigh scattering spectroscopy.
The measured optical transitions are excitonic in nature. The
current investigation should elucidate whether excitonic
transitions behave differently under strain than band
transitions to explain the difference in shifts in transition
Another aspect of Dr. Seel's research focuses on understanding Hydrogen and Proton transport through one-atom-thick crystals (graphene and hexagonal boron nitride layers) and possible solvation effects on the transport mechanism by using VASPsol. Results from this project could enable new kinds of membrane to be developed and aid research into fuel cells.
Yet another aspect of Dr. Seel's research focuses on modeling recombination of atomic oxygen on nanoparticle catalysts/substrates as alternative production of singlet delta oxygen using Gaussian software suite.
A Numerical Investigation into Possible Mechanisms by that the A629P Mutant of ATP7A Causes Menkes Disease
M. Kouza, S. Gowtham, M. Seel, U. H. E. Hansmann
Physical Chemistry Chemical Physics, vol. 12, p. 11390 (2010)
Theoretical Mimicry of Biomembranes
P. Kar, M. Seel, T. Weidmemann, S. Höfinger
FEBS Letters, vol. 583, p. 1909 (2009)
Self-Consistent Calculations of Strain-Induced Band Gap Changes in Semiconducting (n, 0) Carbon Nanotubes
P. K. Valavala, D. Banyai, M. Seel, R. Pati
Physical Review B, vol. 78, p. 235430 (2008)
Dispersion Terms and Analysis of Size- And Charge Dependence in an Enhanced Poisson-Boltzmann Approach
P. Kar, M. Seel, U. H. E. Hansmann, S. Höfinger
Journal of Physical Chemistry B, vol. 111, p. 8910 (2007)
Density Functional Study of the Structure, Thermodynamics and Electronic Properties of CdGeAs2
P. Zapol, R. Pandey, M. Seel, J. M. Recio, M. C. Ohmer
Journal of Physics: Condensed Matter, vol. 11, p. 4517 (1999)