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Magazzù, Luca
and Grifoni, Milena
(2019)
Transmission spectra of an ultrastrongly coupled qubit-dissipative resonator system.
Journal of Statistical Mechanics: Theory and Experiment 104002.
Kammermeier, Michael, Wenk, Paul
, Schliemann, John, Heedt, Sebastian
and Schäpers, Thomas
(2016)
Weak (anti)localization in tubular semiconductor nanowires with spin-orbit coupling.
Phys. Rev. B 93, p. 205306.
(2015)
Implementation and benchmark of a long-range corrected functional in the density functional based tight-binding method.
The Journal of Chemical Physics 143, p. 184107.
Fulltext not available.
and Li, Z.-S.
(2015)
Dynamic Characteristics of Aggregation Effects of Organic Dyes in Dye-Sensitized Solar Cells.
ACS Appl. Mater. Interfaces 7, p. 22504.
Fulltext not available.
Lutsker, Vitalij
(2015)
Range-separated hybrid functionals in the density functional-based tight-binding method.
PhD, Universität Regensburg.
Niehaus, Thomas A., Hofbeck, T. and Yersin, Hartmut
(2015)
Charge-transfer excited states in phosphorescent organo-transition metal compounds: a difficult case for time dependent density functional theory?
RSC Advances 5, p. 63318.
Oppenländer, Christian
(2015)
Time-dependent density functional tight binding combined with the Liouville-von Neumann equation applied to AC transport in molecular electronics.
PhD, Universität Regensburg.
, Saha, D., Niehaus, Thomas A.
and Mahapatra, S.
(2015)
Effect of Line Defects on the Electrical Transport
, Niehaus, Thomas A.
and Li, Ze-Sheng
(2015)
Insights into aggregation effects on optical property and electronic coupling of organic dyes in dye sensitized solar cells.
Journal of Power Sources 273, pp. 282-289.
Fulltext not available.
, Niehaus, T. A.
, Yang, Xiaojing, Fan, Jun
and Zhang, Rui-Qin
(2015)
The role of tryptophans in the UV-B absorption of a UVR8 photoreceptor – a computational study.
Physical Chemistry Chemical Physics 17 (16), pp. 10786-10794.
Fulltext not available.
, Li, Quan-Song, Chen, Shi-Lu, Li, Ze-Sheng and Niehaus, Thomas A.
(2014)
Unsymmetrical squaraine dye containing dithieno[3,2-b:2′,3′-d]pyrrole as a π-spacer: A potential photosensitizer for dye-sensitized solar cells.
Journal of Power Sources 268, pp. 137-145.
Fulltext not available.
Wehling, Tim O.
, Grundkötter-Stock, Bernhard, Aradi, B., Frauenheim, Th.
and Niehaus, Thomas A.
(2014)
Charge-doping-induced phase transitions in hydrogenated and fluorinated graphene.
Physical Review B (PRB) 90, 085422.
and Zhang, R. Q.
(2014)
Boundary and Symmetry Determined Exciton Distribution in Two Dimensional Silicon Nanosheets.
Journal of Physical Chemistry C 118, p. 20070.
Fulltext not available.
, Giese, B., Skourtis, S., Elstner, M. and make_name_string expected hash reference
(2014)
Fragment Orbital Based Description of Charge Transfer in Peptides Including Backbone Orbitals.
The Journal of Physical Chemistry B 118 (16), pp. 4261-4272.
Fulltext not available.
and Kühn, Oliver
(2014)
A new efficient method for calculation of Frenkel exciton parameters in molecular aggregates.
The Journal of Chemical Physics 140 (17).
Fulltext not available.
(2013)
Higher harmonics and ac transport from time dependent density functional theory.
J. Comput. Elec. 12, pp. 420-427.
(Submitted)
Fulltext not available.
, Itami, Kenichiro and Irle, Stephan
(2013)
Origin of the size-dependent fluorescence blueshift in [n]cycloparaphenylenes.
Chem. Sci. 4 (1), pp. 187-195.
Fulltext not available.
, Zhang, Rui-Qin
, Ding, Dajun, Niehaus, Thomas A.
and Frauenheim, Thomas
(2013)
Signatures in vibrational and UV-visible absorption spectra for identifying cyclic hydrocarbons by graphene fragments.
Nanoscale 5 (24), p. 12178.
Fulltext not available.
(2013)
Spatial Extension of Excitons in Triphenylene-Based Polymers Given by Range-Separated Functionals.
The Journal of Physical Chemistry C 117 (49), pp. 26213-26221.
Fulltext not available.
Kociper, Birgit
(2012)
Singlet - triplet gaps in polymers from range-separated time dependent density functional theory.
Masters, Universität Regensburg.
, De Sarkar, Abir, Niehaus, Thomas A.
and Frauenheim, Thomas
(2012)
Excited state properties of Si quantum dots.
physica status solidi (b) 249 (2), pp. 401-412.
Fulltext not available.
and Della Sala, Fabio
(2012)
Range separated functionals in the density functional based tight‐binding method: Formalism.
physica status solidi (b) 249 (2), pp. 237-244.
Fulltext not available.
, Cuniberti, Gianaurelio
, Frauenheim, Thomas
and Niehaus, Thomas A.
(2012)
SCC-DFTB Parametrization for Boron and Boranes.
Journal of Chemical Theory and Computation 8 (3), pp. 1153-1163.
Fulltext not available.
Wang, Y., Yam, C. Y., Chen, G. H., Frauenheim, Th. and Niehaus, Thomas A.
(2011)
An efficient method for quantum transport simulations in the time domain.
Chem. Phys. 391, pp. 69-77.
, Schäfer, Andreas, Niehaus, Thomas A. and Wettig, Tilo
(2011)
Spins, Moleküle und Supercomputer.
Blick in die Wissenschaft 23, pp. 28-38.
Fulltext not available.
, Grundkötter-Stock, Bernhard, Frauenheim, Thomas
, Niehaus, Thomas A.
and Cuniberti, Gianaurelio
(2011)
Highly Conductive Boron Nanotubes: Transport Properties, Work Functions, and Structural Stabilities.
ACS Nano 5, p. 4997.
Fulltext not available.
, Yam, C.-Y., Frauenheim, Th.
, Chen, G.H. and Niehaus, T.A.
(2011)
An efficient method for quantum transport simulations in the time domain.
Chemical Physics 391 (1), pp. 69-77.
Fulltext not available.
, Frauenheim, T.
, Wang, C. L., Zhang, X. H.
and Zhang, R. Q.
(2011)
Electron Transport Suppression from Tip−π State Interaction on Si(100)-2 × 1 Surfaces.
J. Chem. Theory Comput. 7 (3), pp. 707-712.
Fulltext not available.
, Diaz, L. A., Seifert, G. and Niehaus, Thomas A.
(2002)
Calculation of excitation energies of organic chromophores: a critical evaluation.
J. Mol. Struct. - THEOCHEM 594, pp. 41-53.
Fulltext not available.
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