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Number of items at this level: 70.

2014

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.

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.

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.

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.

2013

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

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.

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)

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)

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)

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.

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)

2012

Kociper, Birgit (2012) Singlet - triplet gaps in polymers from range-separated time dependent density functional theory. Masters, Universität Regensburg

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.

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.

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)

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)

2011

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.

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.

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.

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.

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.

2010

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.

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.

2009

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

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.

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.

2008

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.

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.

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.

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.

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.

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.

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.

2007

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.

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.

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.

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.

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.

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

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.

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.

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.

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.

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.

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.

2006

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.

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.

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.

2005

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.

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.

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.

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.

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.

2004

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.

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.

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.

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.

2003

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.

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.

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.

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.

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.

2002

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.

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.

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

2001

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.

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

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.

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.

1997

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

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