Number of items: 38.
2015
2014
2013
2012
Grundkötter-Stock, Bernhard,
Bezugly, Viktor,
Kunstmann, Jens,
Cuniberti, Gianaurelio,
Frauenheim, Th. and
Niehaus, Thomas A.
(2012)
SCC-DFTB parameterization for boron and boranes.
J. Chem. Theory Comput. 8, p. 1153.
(In Press)
Fulltext not available.
2011
Yam, C. Y.,
Zheng, X.,
Chen, G. H.,
Wang, Y.,
Frauenheim, Th. and
Niehaus, Thomas A.
(2011)
Time-dependent versus static quantum transport simulations beyond linear response.
Phys. Rev. B 83, p. 245448.
Fulltext not available.
2009
2008
Li, Q. S.,
Zhang, R. Q.,
Lee, S. T.,
Niehaus, Thomas A. and
Frauenheim, Th.
(2008)
Amine-capped silicon quantum dots.
Appl. Phys. Lett. 92, 053107.
Fulltext not available.
Gagliardi, A.,
Romano, G.,
Pecchia, A.,
Di Carlo, A.,
Frauenheim, Th. and
Niehaus, Thomas A.
(2008)
Electron-phonon scattering in molecularelectronics: from inelastic electron tunnelling spectroscopy to heating effects.
New J. Phys. 10, 065020.
Fulltext not available.
Schulze, G.,
Franke, K. J.,
Gagliardi, A.,
Romano, G.,
Lin, C.,
Da Rosa, A.,
Niehaus, Thomas A.,
Frauenheim, Th.,
Di Carlo, A.,
Pecchia, A. and
Pascual, J. I.
(2008)
Resonant Electron Heating and Molecular Phonon Cooling in Single C(<sub>60</sub>) Junctions.
Phys. Rev. Lett. 100, p. 136801.
Fulltext not available.
2007
Wang, F.,
Yam, C. Y.,
Chen, G. H.,
Wang, X. J.,
Fan, K.,
Niehaus, Thomas A. and
Frauenheim, Th.
(2007)
Linear scaling time-dependent density-functional tight-binding method for absorption spectra of large systems.
Phys. Rev. B 76, 045114.
Fulltext not available.
Hourahine, B.,
Sanna, S.,
Aradi, B.,
Köhler, C.,
Niehaus, Thomas A. and
Frauenheim, Th.
(2007)
Self-Interaction and Strong Correlation in DFTB.
J. Phys. Chem. A 111, p. 5671.
Fulltext not available.
2006
Lin, C. S.,
Zhang, R. Q.,
Lee, C. S.,
Niehaus, Thomas A. and
Frauenheim, Th.
(2006)
Geometric and excited-state properties of 1,4-bis(benzothiazolylvinyl) benzeneinteracting with 2,2',2''-(1,3,5-phenylene)tris[1-phenyl-1H-benzimidazole] studied by a density-functional tight-binding method.
J. Phys. Chem. B 110, p. 20847.
Fulltext not available.
2005
2004
Simdyankin, S. I.,
Elliott, S. R.,
Niehaus, Thomas A. and
Frauenheim, Th.
(2004)
Effect of Defects in Amorphous Chalcogenides on the Atomic Structure and Localization of Electronic Eigenstates.
In:
Vincenzini, P. and
Lami, A. and
Zerbetto, F., (eds.)
UNSPECIFIED
Techna Group s.r.l., Fraenza, Italy, p. 149.
Fulltext not available.
2003
Abdali, S.,
Niehaus, Thomas A.,
Jalkanen, K. J.,
Cao, X.,
Nafie, L. A.,
Frauenheim, Th.,
Suhai, S. and
Bohr, H.
(2003)
Vibrational absorption spectra, DFT and SCC-DFTB conformational study and analysis of [Leu]enkephalin.
Phys. Chem. Chem. Phys. 5, p. 1295.
Fulltext not available.
2002
Frauenheim, Th.,
Seifert, G.,
Elstner, M.,
Niehaus, Thomas A.,
Köhler, C.,
Amkreutz, M.,
Sternberg, M.,
Hajnal, Z.,
Di Carlo, A. and
Suhai, S.
(2002)
Atomistic simulations of complex materials: ground-state and excited-state properties.
J. Phys.: Condens. Matter 14, p. 3015.
Fulltext not available.
2001
Torralva, B.,
Niehaus, Thomas A.,
Allen, R. E.,
Elstner, M.,
Frauenheim, Th. and
Suhai, S.
(2001)
Response of C(<sub>60</sub>) and C(<sub>n</sub>) to ultrashort laser pulses.
Phys. Rev. B 64, p. 153105.
Fulltext not available.
Niehaus, Thomas A.,
Suhai, S.,
Della Sala, F.,
Lugli, P.,
Elstner, M.,
Seifert, G. and
Frauenheim, Th.
(2001)
Tight-binding approach to time-dependent density-functional response theory.
Phys. Rev. B 63, 085108.
Fulltext not available.
This list was generated on Wed Dec 4 02:54:56 2024 CET.