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Number of items: 71.

Article

Yang, Li-Na and Sun, Zhu-Zhu and Li, Quan-Song and Chen, Shi-Lu and 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. Volltext nicht vorhanden.

Wehling, Tim O. and Grundkötter-Stock, Bernhard and Aradi, B. and Frauenheim, Th. and Niehaus, Thomas A. (2014) Charge-doping-induced phase transitions in hydrogenated and fluorinated graphene. Physical Review B (PRB) 90, 085422. Volltext nicht vorhanden.

Wu, Qi and Wang, Xiao-Hui and Niehaus, Thomas A. and Zhang, R. Q. (2014) Boundary and Symmetry Determined Exciton Distribution in Two Dimensional Silicon Nanosheets. Journal of Physical Chemistry C 118, p. 20070. Volltext nicht vorhanden.

Plötz, Per-Arno and Niehaus, Thomas A. and Kühn, Oliver (2014) A New Efficient Method for Calculation of Frenkel Exciton Parameters in Molecular Aggregates. J. Chem. Phys. 140, p. 174101. Volltext nicht vorhanden.

Heck, A. and Woiczikowski, P. and Kubar, T. and Welke, K. and Niehaus, Thomas A. and Giese, B. and Skourtis, S. and Elstner, M. (2014) Fragment Orbital Based Description of Charge Transfer in Peptides Including Backbone Orbitals. The Journal of Physical Chemistry B 118 (16), pp. 4261-4272. Volltext nicht vorhanden.

Feng, S. and Li, Q.-S. and Yang, L.-N. and Sun, Z.-Z. and Niehaus, Thomas A. and Li, Z.-S. (2014) 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. Volltext nicht vorhanden.

Niehaus, Thomas A. (2013) Nanodiamanten - Brillante Farbstoffe nach Maß. Blick in die Wissenschaft 28, pp. 33-37. Volltext nicht vorhanden.

Dominguez, A. and Aradi, B. and Frauenheim, Th. and Lutsker, Vitalij and Niehaus, Thomas A. (2013) Extensions of the time-dependent density functional based tight-binding approach. J. Chem. Theory Comput. 9, p. 4901. Volltext nicht vorhanden.

Oppenländer, Christian and Korff, Björn and Frauenheim, Th. and Niehaus, Thomas A. (2013) Atomistic modeling of dynamical quantum transport. Phys. Status Solidi B 250, p. 2349. (Submitted) Volltext nicht vorhanden.

Kociper, Birgit and Niehaus, Thomas A. (2013) Spatial extension of excitons in triphenylene based polymers given by range-separated functionals. J. Phys. Chem. C 117, p. 26213. (Submitted) Volltext nicht vorhanden.

Oppenländer, Christian and Korff, Björn and Niehaus, Thomas A. (2013) Higher harmonics and ac transport from time dependent density functional theory. J. Comput. Elec. 12, 420-427. (Submitted) Volltext nicht vorhanden.

Camacho, Cristopher and Niehaus, Thomas A. and Itami, Kenichiro and Irle, Stephan (2013) Origin of the Size-Dependent Fluorescence Blueshift in [n]Cycloparaphenylenes. Chemical Science 4, p. 187. Volltext nicht vorhanden.

Meng, Yan and Wu , Qi and Chen, Lei and Wangmo, Sonam and Gao, Yang and Wang, Zhigang and Zhang, Rui-Qin and Ding , Dajun and Niehaus, Thomas A. and Frauenheim, Thomas (2013) Signatures in vibrational and UV-visible absorption spectra for identifying cyclic hydrocarbons by graphene fragments. Nanoscale 5, p. 12178. (In Press) Volltext nicht vorhanden.

Zhang, R. Q. and De Sarkar, Abir and Niehaus, Thomas A. and Frauenheim, Th. (2012) Excited state properties of Si quantum dots. phys. status solidi b 249, p. 401. Volltext nicht vorhanden.

Niehaus, Thomas A. and Della Sala, F. (2012) Range separated functionals in the density functional based tight binding method: Formalism. phys. status solidi b 249, p. 237. (In Press) Volltext nicht vorhanden.

Grundkötter-Stock, Bernhard and Bezugly, Viktor and Kunstmann, Jens and Cuniberti, Gianaurelio and Frauenheim, Th. and Niehaus, Thomas A. (2012) SCC-DFTB parameterization for boron and boranes. J. Chem. Theory Comput. 8, p. 1153. (In Press) Volltext nicht vorhanden.

Wang, Y. and Yam, C. Y. and Chen, G. H. and Frauenheim, Th. and Niehaus, Thomas A. (2011) An efficient method for quantum transport simulations in the time domain. Chem. Phys. 391, pp. 69-77.
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Strunk, Christoph and Weiss, Dieter and Repp, Jascha and Schäfer, Andreas and Niehaus, Thomas A. and Wettig, Tilo (2011) Spins, Moleküle und Supercomputer. Blick in die Wissenschaft 23, pp. 28-38. Volltext nicht vorhanden.

Yam, C.Y. and Zheng, X. and Chen, G.H. and Wang, Y. and Frauenheim, Th. and Niehaus, Thomas A. (2011) Time-dependent versus static quantum transport simulations beyond linear response. Phys. Rev. B 83, p. 245448. Volltext nicht vorhanden.

Bezugly , Viktor and Kunstmann, Jens and Grundkötter-Stock, Bernhard and Frauenheim, Thomas and Niehaus, Thomas A. and Cuniberti, Gianaurelio (2011) Highly Conductive Boron Nanotubes: Transport Properties, Work Functions, and Structural Stabilities. ACS Nano 5, p. 4997. Volltext nicht vorhanden.

Dou, K .P. and Fan, W. and Niehaus, Thomas A. and Frauenheim, T. and Wang, C. L. and 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, p. 707. Volltext nicht vorhanden.

Niehaus, Thomas A. and March, N. H. (2010) Brief review related to the foundations of time-dependent density functional theory. Theo. Chem. Acc. 125, p. 427. Volltext nicht vorhanden.

Niehaus, Thomas A. and March, N. H. and Suhai, S. (2010) Correlated and idempotent Dirac first-order density matrices with identical diagonal Fermion density: a route to extract a one-body potential energy in TDDFT. J. Math. Chem. 47, p. 505. Volltext nicht vorhanden.

Niehaus, Thomas A. (2009) Approximate time-dependent density functional theory. J. Mol. Struct. - THEOCHEM 914, p. 38. Volltext nicht vorhanden.

Wang, Y. and Zhang, R. Q. and Frauenheim, Th. and Niehaus, Thomas A. (2009) Atomistic simulations of self-trapped exciton formation in silicon nanostructures: The transition from quantum dots to nanowires. J. Phys. Chem. C 113, p. 12935. Volltext nicht vorhanden.

He, M. X. and Zhang, R. Q. and Niehaus, Thomas A. and Frauenheim, Th. and Lee, S. T. (2009) Sensitivity of hydrogenated silicon nanodot on small polar molecules. J. Theo. & Comp. Chem. 8, pp. 299-316. Volltext nicht vorhanden.

Li, Q. S. and Zhang, R. Q. and Lee, S. T. and Niehaus, Thomas A. and Frauenheim, Th. (2008) Amine-capped silicon quantum dots. Appl. Phys. Lett. 92, 053107. Volltext nicht vorhanden.

Wang, X. and Zhang, R. Q. and Lee, S. T. and Frauenheim, Th. and Niehaus, Thomas A. (2008) Anomalous Size Dependence of the Photoluminescence in reconstructed Silicon Nanoparticles. Appl. Phys. Lett. 93, p. 243120. Volltext nicht vorhanden.

Niehaus, Thomas A. and Suhai, S. and March, N. H. (2008) Dynamical generalization of a solvable family of two-electron model atoms with general interparticle repulsion. J. Phys. A: Math. Theor. 41, 085304. Volltext nicht vorhanden.

Niehaus, Thomas A. and Lopez, R. and Rico, J. F. (2008) Efficient evaluation of the Fourier Transform over products of Slater-type orbitals on different centers. J. Phys. A: Math. Theor. 41, p. 485205. Volltext nicht vorhanden.

Gagliardi, A. and Romano, G. and Pecchia, A. and Di Carlo, A. and 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. Volltext nicht vorhanden.

Li, Q. S. and Zhang, R. Q. and Lee, S. T. and Niehaus, Thomas A. and Frauenheim, Th. (2008) Optimal Surface Functionalization of Silicon Quantum Dots. J. Chem. Phys. 128, p. 244714. Volltext nicht vorhanden.

Schulze, G. and Franke, K. J. and Gagliardi, A. and Romano, G. and Lin, C. and Da Rosa, A. and Niehaus, Thomas A. and Frauenheim, Th. and Di Carlo, A. and 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. Volltext nicht vorhanden.

Heringer, D. and Niehaus, Thomas A. and Wanko, M. and Frauenheim, Th. (2007) Analytical excited state forces for the time-dependent density-functional tight-binding method [Erratum: 33, 593 (2012)]. J. Comp. Chem. 28, pp. 2589-2601. Volltext nicht vorhanden.

Wang, X. and Zhang, R. Q. and Niehaus, Thomas A. and Frauenheim, Th. (2007) Excited state properties of allylamine-capped silicon quantum dots. J. Phys. Chem. C 111, p. 2394. Volltext nicht vorhanden.

Lin, C. S. and Zhang, R. Q. and Niehaus, Thomas A. and Frauenheim, Th. (2007) Geometric and electronic structures of carbon nanotubes adsorbed with flavin adenine dinucleotide: A theoretical study. J. Phys. Chem. C 111, p. 4069. Volltext nicht vorhanden.

Wang, X. and Zhang, R. Q. and Niehaus, Thomas A. and Frauenheim, Th. and Lee, S. T. (2007) Hydrogenated silicon nanoparticles relaxed in excited states. J. Phys. Chem. C 111, p. 12588. Volltext nicht vorhanden.

Wang, F. and Yam, C. Y. and Chen, G. H. and Wang, X. J. and Fan, K. and 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. Volltext nicht vorhanden.

Niehaus, Thomas A. (2007) Mechanism of hydrogen bond assisted cis-trans isomerization in the excited state of 2-naphthol. J. Chem. Phys. 126, 034303. Volltext nicht vorhanden.

Gagliardi, A. and Pecchia, A. and Niehaus, Thomas A. and Frauenheim, T. and Di Carlo, A. (2007) Quasiparticle correction for electronic transport in molecular wires. J. Comput. Electron. 6, pp. 345-348. Volltext nicht vorhanden.

Hourahine, B. and Sanna, S. and Aradi, B. and Köhler, C. and Niehaus, Thomas A. and Frauenheim, Th. (2007) Self-Interaction and Strong Correlation in DFTB. J. Phys. Chem. A 111, p. 5671. Volltext nicht vorhanden.

Feng, C. and Zhang, R. Q. and Dong, S. L. and Niehaus, Thomas A. and Frauenheim, Th. (2007) Signatures in vibrational spectra of ice nanotubes revealed by a density functional tight binding method. J. Phys. Chem. C 111, p. 14131. Volltext nicht vorhanden.

Li, Q.S. and Zhang, R. Q. and Niehaus, Thomas A. and Frauenheim, Th. and Lee, S. T. (2007) Stabilizing excited-state silicon nanoparticles by surface oxidation. Appl. Phys. Lett. 91, 043106. Volltext nicht vorhanden.

Li, Q. S and Zhang, R. Q. and Niehaus, Thomas A. and Frauenheim, Th. and Lee, S. T. (2007) Theoretical studies on optical and electronic properties of propionic-acid-terminated silicon quantum dots. J. Chem. Theo. Comput. 3, p. 1518. Volltext nicht vorhanden.

Wang, X. and Zhang, R. Q. and Lee, S. T. and Niehaus, Thomas A. and Frauenheim, Th. (2007) Unusual size dependence of the optical emission gap in small hydrogenated silicon nanoparticles. Appl. Phys. Lett. 90, p. 123116. Volltext nicht vorhanden.

Lin, C. S. and Zhang, R. Q. and Lee, C. S. and 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. Volltext nicht vorhanden.

March, N. H. and Niehaus, Thomas A. and Suhai, S. (2006) Influence of the non-interacting density response function on the exchange-only kernel in time dependent density functional theory. Phys. Rev. A 74, 044502. Volltext nicht vorhanden.

Jalkanen, K. J. and Wuertz-Juergensen, V. and Claussen, A. and Rahim, A. and Jensen, G. M. and Wade, R. C. and Nardi, F. and Jung, C. and Degtyarenko, I. M. and Nieminen, R. M. and Herrmann, F. and Knapp-Mohammady, M. and Niehaus, Thomas A. and Frimand, K. and Suhai, S. (2006) The Use of Vibrational Spectroscopy to Study Protein and DNA Structure, Hydration, and Binding of Biomolecules: A Combined Theoretical and Experimental Approach. Int. J. Quantum Chem. 106, p. 1160. Volltext nicht vorhanden.

Simdyankin, S. I. and Niehaus, Thomas A. and Natarajan, G. and Frauenheim, Th. and Elliott, S. R. (2005) A new type of charged defects in amorphous chalcogenids. Phys. Rev. Lett. 94, 086401. Volltext nicht vorhanden.

Pecchia, A. and Di Carlo, A. and Gagliardi, A. and Niehaus, Thomas A. and Frauenheim, Th. (2005) Atomistic Simulation of the Electronic Transport in Organic Nanostructures: Electron-Phonon and Electron-Electron Interactions. J. Comput. Electron. 4 (1-2), p. 79. Volltext nicht vorhanden.

Niehaus, Thomas A. and Heringer, D. and Torralva, B. and Frauenheim, Th. (2005) Importance of electronic self-consistency in the TDDFT based treatment of nonadiabatic molecular dynamics. Eur. Phys. J. D 35, p. 467. Volltext nicht vorhanden.

Simdyankin, S. I. and Elstner, M. and Niehaus, Thomas A. and Frauenheim, T. and Elliott, S. R. (2005) Influence of copper on the electronic properties of amorphous chalcogenides. Phys. Rev. B 72, 020202. Volltext nicht vorhanden.

Niehaus, Thomas A. and Rohlfing, M. and Della Sala, F. and Di Carlo, A. and Frauenheim, Th. (2005) Quasiparticle energies for large molecules: a tight-binding GW approach. Phys. Rev. A 71, 022508. Volltext nicht vorhanden.

Wanko, M. and Garavelli, M. and Bernardi, F. and Niehaus, Thomas A. and Frauenheim, T. and Elstner, M. (2004) A global investigation of excited state surfaces within time-dependent density-functional response theory. J. Chem. Phys. 120, pp. 1674-1692. Volltext nicht vorhanden.

Niehaus, Thomas A. and Di Carlo, A. and Frauenheim, Th. (2004) Effect of self-consistency and electron correlation on the spatial extension of bipolaronic defects. Organic Electronics 5, p. 167. Volltext nicht vorhanden.

Simdyankin, S. I. and Elliott, S. R. and Hajnal, Z. and Niehaus, Thomas A. and Frauenheim, Th. (2004) Simulation of the physical properties of the chalcogenide glass As(<sub>2</sub>)S(<sub>3</sub>) using a density-functional based tight-binding method. Phys. Rev. B 69, p. 144202. Volltext nicht vorhanden.

Pecchia, A. and Latessa, A. and Di Carlo, A. and Lugli, P. and Niehaus, Thomas A. (2003) Electronic transport properties of molecular devices. Physica E 19, p. 139. Volltext nicht vorhanden.

Pecchia, A. and Gheorge, M. and Di Carlo, A. and Niehaus, Thomas A. and Scholz, R. and Frauenheim, T. and Lugli, P. (2003) Influence of the electron phonon interaction on the transport properties at the molecular state. Proc. of SPIE 5219, p. 109. Volltext nicht vorhanden.

Joswig, J.-O. and Seifert, G. and Niehaus, Thomas A. and Springborg, M. (2003) Optical Properties of Cadmium Sulfide Clusters. J. Phys. Chem. B 107, p. 2897. Volltext nicht vorhanden.

Pecchia, A. and Gheorge, M. and Di Carlo, A. and Niehaus, Thomas A. and Scholz, R. and Frauenheim, T. and Lugli, P. (2003) The role of thermal vibrations in molecular wire conduction. Phys. Rev. B 68, p. 235321. Volltext nicht vorhanden.

Abdali, S. and Niehaus, Thomas A. and Jalkanen, K. J. and Cao, X. and Nafie, L.A. and Frauenheim, Th. and 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. Volltext nicht vorhanden.

Frauenheim, Th. and Seifert, G. and Elstner, M. and Niehaus, Thomas A. and Köhler, C. and Amkreutz, M. and Sternberg, M. and Hajnal, Z. and 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. Volltext nicht vorhanden.

Fabian, J. and Diaz, L. A. and 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. Volltext nicht vorhanden.

Niehaus, Thomas A. and Elstner, M. and Frauenheim, Th. and Suhai, S. (2001) Application of an approximate density-functional method to sulphur containing compounds. J. Mol. Struc., THEOCHEM 541, p. 185. Volltext nicht vorhanden.

Torralva, B. and Niehaus, Thomas A. and Allen, R. E. and Elstner, M. and 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. Volltext nicht vorhanden.

Niehaus, Thomas A. and Suhai, S. and Della Sala, F. and Lugli, P. and Elstner, M. and Seifert, G. and Frauenheim, Th. (2001) Tight-binding approach to time-dependent density-functional response theory. Phys. Rev. B 63, 085108. Volltext nicht vorhanden.

Book Section

Niehaus, Thomas A. and Chen, G. H. (2012) 2. Quantum transport simulations based on time dependent density functional theory. In: Zeng, J. and Zhang, R. Q. and Treutlein, H., (eds.) Quantum Simulation for Material and Biological systems. Springer , pp. 17-32. Volltext nicht vorhanden.

Simdyankin, S. I. and Elliott, S. R. and 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. Volltext nicht vorhanden.

Monograph

Niehaus, Thomas A. (2002) Research report: Calculation of current through a molecule using a time-dependent density functional theory approach. Technical Report. Volltext nicht vorhanden.

Thesis

Niehaus, Thomas A. (2001) Entwicklung approximativer Methoden in der zeitabhängigen Dichtefunktional Theorie. PhD, Universität Paderborn. Volltext nicht vorhanden.

Niehaus, Thomas A. (1997) (δ)-Optimierung in der QCD - Ein nichtperturbativer Ansatz. Masters, Universität Heidelberg. Volltext nicht vorhanden.

This list was generated on Sun Dec 21 11:45:32 2014 CET.
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