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Number of items at this level: 85.

2019

Magazzù, Luca and Grifoni, Milena (2019) Transmission spectra of an ultrastrongly coupled qubit-dissipative resonator system. Journal of Statistical Mechanics: Theory and Experiment 104002.

2016

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

Lutsker, Vitalij, Aradi, B. and Niehaus, Thomas A. (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.

Feng, S., Li, Q.-S., Sun, P.-P., Niehaus, Thomas A. 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.

Wu, Q., Huang, B., Niehaus, Thomas A., Yang, X., Fan, J. and Zhang, R. Q. (2015) The Role of Tryptophans in UV-B Absorption of a UVR8 Photoreceptor– A Computational Study. Physical Chemistry Chemical Physics 17, p. 10786. Fulltext not available.

Dominguez, A., Niehaus, Thomas A. and Frauenheim, Th. (2015) Accurate Hydrogen Bond Energies within the Density Functional Tight Binding Method. The Journal of Physical Chemistry A 119, p. 3535. Fulltext not available.

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.

Bian, J., Li, J., Kalytchuk, S., Wang, J., Li, Q., Lau, T.-C., Niehaus, Thomas A., Rogach, A. L. and Zhang, R. Q. (2015) Efficient Emission Facilitated by Multiple Energy Level Transitions in Uniform Graphitic Carbon Nitride Films Deposited by Thermal Vapor Condensation. ChemPhysChem 16, p. 954. Fulltext not available.

Freitag, J., Dominguez, A., Niehaus, Thomas A., Huelsewig, A., Dillert, R., Frauenheim, T. and Bahnemann, D. W. (2015) Nitrogen(II) Oxide Charge Transfer Complexes on TiO2: A New Source for Visible-Light Activity. J Phys. Chem. C 119, p. 4488. Fulltext not available.

Sengupta, A., Saha, D., Niehaus, Thomas A. and Mahapatra, S. (2015) Effect of Line Defects on the Electrical Transport
Properties of Monolayer MoS2 Sheet.
IEEE Transactions on Nanotechnology 14, p. 51. Fulltext not available.

Palma, C.-A., Awasthi, M., Hernandez, Y., Feng, X., Müllen, K., Niehaus, Thomas A. and Barth, J.V. (2015) Sub-Nanometer Width Armchair Graphene Nanoribbon Energy Gap Atlas. The Journal of Physical Chemistry Letters 6, p. 3228. Fulltext not available.

2014

Yang, Li-Na, Sun, Zhu-Zhu, 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. Fulltext not available.

Wu, Qi, Wang, Xiao-Hui, 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. Fulltext not available.

Plötz, Per-Arno, 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. Fulltext not available.

Heck, A., Woiczikowski, P., Kubar, T., Welke, K., Niehaus, Thomas A., Giese, B., 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. Fulltext not available.

Feng, S., Li, Q.-S., Yang, L.-N., Sun, Z.-Z., 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. Fulltext not available.

2013

Niehaus, Thomas A. (2013) Nanodiamanten - Brillante Farbstoffe nach Maß. Blick in die Wissenschaft 28, pp. 33-37. Fulltext not available.

Dominguez, A., Aradi, B., Frauenheim, Th., 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. Fulltext not available.

Oppenländer, Christian, Korff, Björn, Frauenheim, Th. and Niehaus, Thomas A. (2013) Atomistic modeling of dynamical quantum transport. Phys. Status Solidi B 250, p. 2349. (Submitted) Fulltext not available.

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) Fulltext not available.

Oppenländer, Christian, Korff, Björn and Niehaus, Thomas A. (2013) Higher harmonics and ac transport from time dependent density functional theory. J. Comput. Elec. 12, pp. 420-427. (Submitted) Fulltext not available.

Camacho, Cristopher, Niehaus, Thomas A., Itami, Kenichiro and Irle, Stephan (2013) Origin of the Size-Dependent Fluorescence Blueshift in [n]Cycloparaphenylenes. Chemical Science 4, p. 187. Fulltext not available.

Meng, Yan, Wu, Qi, Chen, Lei, Wangmo, Sonam, Gao, Yang, Wang, Zhigang, 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, p. 12178. (In Press) Fulltext not available.

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. Fulltext not available.

Zhang, R. Q., De Sarkar, Abir, Niehaus, Thomas A. and Frauenheim, Th. (2012) Excited state properties of Si quantum dots. phys. status solidi b 249, p. 401. Fulltext not available.

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) Fulltext not available.

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

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.

Strunk, Christoph, Weiss, Dieter, Repp, Jascha , Schäfer, Andreas, Niehaus, Thomas A. and Wettig, Tilo (2011) Spins, Moleküle und Supercomputer. Blick in die Wissenschaft 23, pp. 28-38. Fulltext not available.

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.

Bezugly, Viktor, Kunstmann, Jens, 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.

Dou, K .P., Fan, W., Niehaus, Thomas A., 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, p. 707. Fulltext not available.

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. Fulltext not available.

Niehaus, Thomas A., 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. Fulltext not available.

2009

Niehaus, Thomas A. (2009) Approximate time-dependent density functional theory. J. Mol. Struct. - THEOCHEM 914, p. 38. Fulltext not available.

Wang, Y., Zhang, R. Q., 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. Fulltext not available.

He, M. X., Zhang, R. Q., Niehaus, Thomas A., Frauenheim, Th. and Lee, S. T. (2009) Sensitivity of hydrogenated silicon nanodot on small polar molecules. J. Theo. & Comp. Chem. 8, pp. 299-316. Fulltext not available.

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.

Wang, X., Zhang, R. Q., Lee, S. T., Frauenheim, Th. and Niehaus, Thomas A. (2008) Anomalous Size Dependence of the Photoluminescence in reconstructed Silicon Nanoparticles. Appl. Phys. Lett. 93, p. 243120. Fulltext not available.

Niehaus, Thomas A., 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. Fulltext not available.

Niehaus, Thomas A., 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. 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.

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

Heringer, D., Niehaus, Thomas A., 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. Fulltext not available.

Wang, X., Zhang, R. Q., Niehaus, Thomas A. and Frauenheim, Th. (2007) Excited state properties of allylamine-capped silicon quantum dots. J. Phys. Chem. C 111, p. 2394. Fulltext not available.

Lin, C. S., Zhang, R. Q., 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. Fulltext not available.

Wang, X., Zhang, R. Q., Niehaus, Thomas A., Frauenheim, Th. and Lee, S. T. (2007) Hydrogenated silicon nanoparticles relaxed in excited states. J. Phys. Chem. C 111, p. 12588. Fulltext not available.

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.

Niehaus, Thomas A. (2007) Mechanism of hydrogen bond assisted cis-trans isomerization in the excited state of 2-naphthol. J. Chem. Phys. 126, 034303. Fulltext not available.

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

Feng, C., Zhang, R. Q., Dong, S. L., 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. Fulltext not available.

Li, Q.S., Zhang, R. Q., Niehaus, Thomas A., Frauenheim, Th. and Lee, S. T. (2007) Stabilizing excited-state silicon nanoparticles by surface oxidation. Appl. Phys. Lett. 91, 043106. Fulltext not available.

Li, Q. S, Zhang, R. Q., Niehaus, Thomas A., 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. Fulltext not available.

Wang, X., Zhang, R. Q., Lee, S. T., 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. 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.

March, N. H., 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. Fulltext not available.

Jalkanen, K. J., Wuertz-Juergensen, V., Claussen, A., Rahim, A., Jensen, G. M., Wade, R. C., Nardi, F., Jung, C., Degtyarenko, I. M., Nieminen, R. M., Herrmann, F., Knapp-Mohammady, M., Niehaus, Thomas A., 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. Fulltext not available.

2005

Simdyankin, S. I., Niehaus, Thomas A., Natarajan, G., Frauenheim, Th. and Elliott, S. R. (2005) A new type of charged defects in amorphous chalcogenids. Phys. Rev. Lett. 94, 086401. Fulltext not available.

Pecchia, A., Di Carlo, A., Gagliardi, A., 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. Fulltext not available.

Niehaus, Thomas A., Heringer, D., 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. Fulltext not available.

Simdyankin, S. I., Elstner, M., Niehaus, Thomas A., Frauenheim, T. and Elliott, S. R. (2005) Influence of copper on the electronic properties of amorphous chalcogenides. Phys. Rev. B 72, 020202. Fulltext not available.

Niehaus, Thomas A., Rohlfing, M., Della Sala, F., Di Carlo, A. and Frauenheim, Th. (2005) Quasiparticle energies for large molecules: a tight-binding GW approach. Phys. Rev. A 71, 022508. Fulltext not available.

2004

Wanko, M., Garavelli, M., Bernardi, F., Niehaus, Thomas A., 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. Fulltext not available.

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.

Niehaus, Thomas A., 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. Fulltext not available.

Simdyankin, S. I., Elliott, S. R., Hajnal, Z., 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. Fulltext not available.

2003

Pecchia, A., Latessa, A., Di Carlo, A., Lugli, P. and Niehaus, Thomas A. (2003) Electronic transport properties of molecular devices. Physica E 19, p. 139. Fulltext not available.

Pecchia, A., Gheorge, M., Di Carlo, A., Niehaus, Thomas A., Scholz, R., 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. Fulltext not available.

Joswig, J.-O., Seifert, G., Niehaus, Thomas A. and Springborg, M. (2003) Optical Properties of Cadmium Sulfide Clusters. J. Phys. Chem. B 107, p. 2897. Fulltext not available.

Pecchia, A., Gheorge, M., Di Carlo, A., Niehaus, Thomas A., Scholz, R., Frauenheim, T. and Lugli, P. (2003) The role of thermal vibrations in molecular wire conduction. Phys. Rev. B 68, p. 235321. Fulltext not available.

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.

Fabian, Jaroslav , 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.

Niehaus, Thomas A. (2002) Research report: Calculation of current through a molecule using a time-dependent density functional theory approach. Technical Report. Fulltext not available.

2001

Niehaus, Thomas A., Elstner, M., Frauenheim, Th. and Suhai, S. (2001) Application of an approximate density-functional method to sulphur containing compounds. J. Mol. Struc., THEOCHEM 541, p. 185. Fulltext not available.

Niehaus, Thomas A. (2001) Entwicklung approximativer Methoden in der zeitabhängigen Dichtefunktional Theorie. PhD, Universität Paderborn. Fulltext not available.

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.

1997

Niehaus, Thomas A. (1997) (δ)-Optimierung in der QCD - Ein nichtperturbativer Ansatz. Masters, Universität Heidelberg. Fulltext not available.

This list was generated on Wed Oct 16 00:28:37 2019 CEST.
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