2025
 |
[123]
Upcycling polyethersulfones to luminescent
materials by aminolysis
Liotier, J., Alfari, L.I., Mahler, B., Niehaus, T.A., Dujardin, C., Guelen, S., Schanen, V., Dufaud, V., Raynaud, J., and Monteil, V. Polym. Chem. 16, 1139 (2025) |
 |
[122]
Non-adiabatic Couplings in Surface Hopping with Tight Binding
Density Functional Theory: The Case of Molecular Motors
Mirón, G.D., Lien-Medrano, C.R., Banerjee, D., Monti, M., Aradi, B., Sentef, M.A., Niehaus, T.A., and Hassanali, A. J. Chem. Theory Comput. 20, 10602 (2025) |
 |
[121]
Phonon-induced band gap renormalization by dielectric dependent global hybrid
density functional tight binding
van der Heide, T., Hourahine, B., Aradi, B., Frauenheim, T., and Niehaus, T.A. Phys. Rev. B 109, 245103 (2024) |
 |
[120]
THz to far-infrared spectra of the known crystal
polymorphs of phenylalanine
Niehaus, T.A., Prost, E., Loriot, V., Lepine, F., Berge, L., and Skupin, S. Phys. Chem. Chem. Phys., 26, 7329 (2024) |
 |
[119]
A p-type semi-conducting copper(i)-1,3-benzenedithiolate 2D coordination polymer with high Seebeck coefficient
Andrade, C., Hawila, S. Abdallah, A., Rukemampunzi, J.-L., Mesbah, A., Guillou, N., Perret, F., Wuttke, S., Niehaus, T., Debord, R., Boisron, O., Pailhès, S., and Demessence, A. J. Mat. Chem. C 11, 14540 (2023) |
 |
[118]
Hybrid functionals for periodic systems in the density functional tight-binding method
van der Heide, T., Aradi, B., Hourahine, B., Frauenheim, T., and Niehaus, T.A. J. Phys. Rev. Materials 7, 063802 (2023) |
 |
[117]
Full thermoelectric characterization of a single molecule
Gemma, A., Tabatabaei, F., Drechsler, U., Zulji, A., Dekkiche, H., Mosso, N., Niehaus, T.A., Bryce, M.R., Merabia, S., and Gotsmann, B. Nature Comm. 14, 3868 (2023) |
 |
[116]
Exact non-adiabatic coupling vectors for the time-dependent density functional based tight-binding method
Niehaus, T.A. J. Chem. Phys. 158, 054103 (2023) |
 |
[115]
Molecular electronic refrigeration against parallel phonon heat leakage channels
Tabatabaei, F., Merabia, S., Gotsmann, B., Prunnila, M. and Niehaus, T.A. Nanoscale 14, 11003 (2022) |
 |
[114]
Critical assessment of machine-learned repulsive potentials for the density functional based tight-binding method: A case study for pure silicon
Bissuel, D., T. Albaret, T. and Niehaus, T.A. J. Chem. Phys. 156, 064101 (2022) |
 |
[113]
Pathways to Fluorescence via Restriction of Intramolecular Motion in Substituted Tetraphenylethylenes
Li, Y., Aquino, A., Siddique, F., Niehaus, T.A., Lischka, H. and Nachtigallova, D. Phys Chem Chem Phys 24, 1722 (2022) |
 |
[112]
P\N Bridged Cu(I) Dimers Featuring Both TADF and
Phosphorescence. From Overview towards Detailed Case Study
of the Excited Singlet and Triplet States
Hofbeck, T., Niehaus, T.A., Fleck, M., Monkowius, U., and Yersin, H. Molecules 26, 3415 (2021) |
 |
[111]
Ground-to-excited derivative couplings for the density functional based tight-binding method: Semi-local and long-range corrected formulations
Niehaus, T.A. Theoretical Chemistry Accounts 140, 34 (2021) |
 |
[110]
Multicolor polymeric carbon dots: synthesis, separation and polyamide-supported molecular fluorescence
Zhi, B., Yao, X., Wu, M., Mensch, A., Cui, Y., Deng, J., Duchimaza-Heredia, J.J., Trerayapiwat, K.J., Niehaus, T., Nishimoto, Y., Frank, B.P., Zhang, Y., Lewis, R.E., Kappel, E.A., Hamers, R.J., Fairbrother, H.D., Orr, G., Murphy, C.J., Cui, Q. and Haynes, C.L. Chem. Sci. 12, 2441 (2021) |
 |
[109]
Analytical Time-Dependent Long-Range Corrected Density Functional Tight Binding (TD-LC-DFTB) Gradients in DFTB+: Implementation and Benchmark for Excited-State Geometries and Transition Energies
Sokolov, M., Bold, B.M., Kranz, J.J., Höfener, S., Niehaus, T.A. and Elstner, M. J. Chem. Theory Comput. --, -- (2021) |
 |
[108]
How the Size and Density of Charge-Transfer Excitons Depend on Heterojunction’s Architecture
do N. Varella, M.T., Stojanović, L., Vuong, V.Q., Irle, S., Niehaus, T.A. and Barbatti, M. J. Phys. Chem. C 125, 5458 (2021) |
 |
[107]
Excitonic and charge transfer interactions in tetracene stacked and T-shaped dimers
Valente, D.C.A., do Casal, M.T., Barbatti, M., Niehaus, T.A., Aquino, A.J.A., Lischka, H. and Cardozo, T.M. J. Chem. Phys. 154, 044306 (2021) |
 |
[106]
Electronic conductance and thermopower of
single-molecule junctions of oligo
( phenyleneethynylene) derivatives
Dekkiche, H., Gemma, A., Tabatabaei, F., Batsanov, A.S., Niehaus, T., Gotsmann, B., and Bryce, M.R. Nanoscale 12, 18908 (2020) |
 |
[105]
Liquid-Solid Slip on Charged Walls: The Dramatic Impact of Charge Distribution
Xie, Y., Fu, L., Niehaus, T., and Joly, L. Phys. Rev. Lett. 125, 014501 (2020) |
 |
[104]
Simulation of Structural Evolution Using Time-Dependent Density-Functional Based Tight-Binding Method
Lee, S.M. and Niehaus, T.A. Journal of Nanoscience and Nanotechnology 20, 7206 (2020) |
 |
[103]
DFTB+, a software package for efficient
approximate density functional theory
based atomistic simulations Hourahine, B., Aradi, B., Blum, V., Bonafé, F., Buccheri, A., Camacho, C., Cevallos, C., Deshaye, M.Y., Dumitrica, T., Dominguez, A., Ehlert, S., Elstner, M., van der Heide, T., Hermann, J., Irle, S., Kranz, J.J., Köhler, C., Kowalczyk, T., Kubar, T., Lee, I.S., Lutsker, V., Maurer, R.J., Min, S.K., Mitchell, I., Negre, C., Niehaus, T.A., Niklasson, A.M.N., Page, A.J., Pecchia, A., Penazzi, G., Persson, M.P., Rezac, J., Sanchez, C.G., ternberg, M., Stöhr, M., Stuckenberg, F., Tkatchenko, A., Yu, V.W.Z., and T. Frauenheim J. Phys.: Cond. Mat. 31, 395901 (2019) |
 |
[102]
Towards a simplified description of thermoelectric materials: accuracy of approximate density functional theory for phonon dispersions Niehaus, T.A., Melissen, S.T.A.G., Aradi, B., and Mehdi Vaez Allaei, S. J. Phys.: Cond. Mat. 31, 395901 (2019) |
 |
[101]
The Fragment Molecular Orbital Method Based on Long-Range Corrected Density-Functional Tight-Binding Vuong, V. Q., Nishimoto, Y., Fedorov, D. G., Sumpter, B. G., Niehaus, T.A., and Irle, S. J. Chem. Theory Comput. 15, 3008 (2019) |
 |
[100]
Characterization of Charge Transfer in Excited States of Extended Clusters of π-Stacked Donor and Acceptor Complexes in Lock-Arm Supramolecular Ordering Chen, R.-X., Aquino, A. J. A., Sue, A. C.-H., Niehaus, T.A. and Lischka, H. J. Chem. Phys. A. 123, 4532 (2019) |
 |
[99]
An efficient approximate algorithm for nonadiabatic molecular dynamics Hanasaki, K., Kanno, M., Niehaus, T.A. and Kono, H. J. Chem. Phys. 149, 244117 (2018) |
 |
[98]
Ultrafast Nonadiabatic Cascade and Subsequent
Photofragmentation of Extreme Ultraviolet Excited Caffeine
Molecule Marciniak, A., Yamazaki, K., Maeda, S., Reduzzi, M., Despré, V., Hervé, M., Meziane, M., Niehaus, T.A., Loriot, V., Kuleff, A.I., Schindler, B., Compagnon, I., Sansone, G. and Lépine, F. J. Phys. Chem. Lett. 9, 6927 (2018) |
 |
[97]
An All-DFTB Approach to the Parametrization of the System-Bath Hamiltonian Describing Exciton-Vibrational Dynamics of Molecular Assemblies Plötz, P.-A., Megow, J., Niehaus, T. and Kühn, O. J. Chem. Theory Comput. 14, 5001 (2018) |
 |
[96]
New candidates for the global minimum of medium-sized silicon clusters: A hybrid DFTB/DFT genetic algorithm applied to Sin, n = 8-80 Heydariyan, S., Nouri, M. R., Alaei, M., Allahyari, Z. and Niehaus, T. J. Chem. Phys. 149, 074313 (2018) |
 |
[95]
Pulse shape and molecular orientation determine the attosecond
charge migration in Caffeine Niehaus, T., Meziane, M., Lepine, F., Marciniak, A., Yamazaki, K. and Kono, H. Eur. Phys. J. B 91, 152 (2018) |
 |
[94]
Application of the DFTB method to the molecular dynamics of nano- and biosystems Kanno, M., Hanasaki, K., Yamazaki, K., Niehaus, T. and Kono, H. Ensemble (in japanese language) 20, 24 (2018) |
|
[93]
Size effect on optical spectrum of coumarin nano molecule dyes via TD-DFTB and turbo-TDDFT approaches Masjedi, M., Mohammadi, Z., Alaei, M., Abdolhosseini Sarsari, I., and Niehaus, T. Journal of research on many body systems (in persian language) 6, 15 (2017) |
 |
[92]
Parametrization and Benchmark of Long-Range Corrected DFTB2 for Organic Molecules Van Quan Vuong, V., Akkarapattiakal Kuriappan, J., Kubillus, M., Kranz, J.J., Mast, T., Niehaus, T.A., Irle, S., and Elstner, M. J. Chem. Theory Comput. 14, 115 (2017) |
 |
[91]
Nonadiabatic Dynamics of Cycloparaphenylenes with TD-DFTB Surface Hopping Stojanović, L., Aziz, S.G., Hilal, R.H., Felix Plasser, F., Niehaus, T.A., and Barbatti, M. J. Chem. Theory Comput. 13, 5846 (2017) |
 |
[90]
Time-Dependent Extension of the Long-Range Corrected Density Functional Based Tight-Binding Method
Kranz, J.J., Elstner, M., Aradi, B., Frauenheim, T., Lutsker, V., Dominguez. A., and Niehaus, T.A. J. Chem. Theory Comput. 13, 1737 (2017) |
 |
[89]
Charge transfer excitations from particle-particle random phase approximation—Opportunities and challenges arising from two-electron deficient systems Yang, Y., Dominguez, A., Zhang, D., Lutsker, V., Niehaus, T.A., Frauenheim, T., and Yang, W. J. Chem. Phys. 146, 124104 (2017) |
 |
[88]
Effects of different electron donating groups on dye regeneration and
aggregation in phenothiazine-based dye-sensitized solar cells Feng, S., Li, Q.-S., Niehaus, T.A., Li, Z.-S. Org. Elec. 42, 234 (2017) |
 |
[87]
Evaluation of Spin-Orbit Couplings with Linear-Response Time-Dependent Density Functional Methods Gao, X., Bai, S., Fazzi, D., Niehaus, T. , Barbatti, M., and Thiel, W. J. Chem. Theory Comput. 13, 515 (2017) |
 |
[86]
Biphasic aggregation of a perylene bisimide dye
identified by exciton-vibrational spectra Plötz, P.A., Polyutov, S.P., Ivanov, S.D., Fennel, F., Wolter, S., Niehaus, T., Xie, Z., Lochbrunner, S., Würthnerd, F. and Kühn, O. Phys. Chem. Chem. Phys 18, 25110 (2016) |
 |
[85] Graphene quantum dots with visible light absorption of the carbon
core: insights from single-particle spectroscopy and first principles
based theory Ghosh, S., Awasthi, M., Ghosh, M., Seibt, M., and Niehaus, T.A. 2D Materials 3, 041008 (2016) |
 |
[84] Vibrationally resolved UV/Vis spectroscopy with time-dependent density functional
based tight binding Rüger, R., Niehaus, T.A., van Lenthe, E., Heine, T. and Visscher, L. J. Chem. Phys. 145, 184102 (2016) |
 |
[83] Light Absorption of Contacted Molecules: Insights and Impediments from Atomistic Simulations Niehaus, T.A., Frauenheim, T. and Korff, B. J. Phys. Chem. C 120, 3699 (2016) |
 |
[82] Stacking dependence of carrier transport properties in multilayered black phosphorous Sengupta, A., Audiffred, M, Heine, T and Niehaus, T.A. J. Phys.: Condens. Matter 28, 075001 (2016) |
[81] Implementation and benchmark of a long-range corrected functional in the density functional based tight-binding method
Lutsker, V., Aradi, B. und Niehaus, T.
The Journal of Chemical Physics 143, 184107 (2015)
[80] Dynamic Characteristics of Aggregation Effects of Organic Dyes in Dye-Sensitized Solar Cells
Feng, S., Li, Q., Sun, P., Niehaus, T. und Li, Z.
ACS Appl. Mater. Interfaces 7, 22504 (2015)
[79] Charge-transfer excited states in phosphorescent organo-transition metal compounds: a difficult case for time dependent density functional theory?
Niehaus, T., Hofbeck, T. und Yersin, H.
RSC Advances 5, 63318 (2015)
[78] The Role of Tryptophans in UV-B Absorption of a UVR8 Photoreceptor– A Computational Study
Wu, Q., Huang, B., Niehaus, T., Yang, X., Fan, J. und Zhang, R.
Physical Chemistry Chemical Physics 17, 10786 (2015)
[77] Accurate Hydrogen Bond Energies within the Density Functional Tight Binding Method
Dominguez, A., Niehaus, T. und Frauenheim, T.
The Journal of Physical Chemistry A 119, 3535 (2015)
[76] Efficient Emission Facilitated by Multiple Energy Level Transitions in Uniform Graphitic Carbon Nitride Films Deposited by Thermal Vapor Condensation
Bian, J., Li, J., Kalytchuk, S., Wang, J., Li, Q., Lau, T., Niehaus, T., Rogach, A. und Zhang, R.
ChemPhysChem 16, 954 (2015)
[75] Nitrogen(II) Oxide Charge Transfer Complexes on TiO2: A New Source for Visible-Light Activity
Freitag, J., Dominguez, A., Niehaus, T., Huelsewig, A., Dillert, R., Frauenheim, T. und Bahnemann, D.
J Phys. Chem. C 119, 4488 (2015)
[74] Sub-Nanometer Width Armchair Graphene Nanoribbon Energy Gap Atlas
Palma, C., Awasthi, M., Hernandez, Y., Feng, X., Müllen, K., Niehaus, T. und Barth, J.
The Journal of Physical Chemistry Letters 6, 3228 (2015)
[73] Effect of Line Defects on the Electrical Transport Properties of Monolayer MoS2 Sheet
Sengupta, A., Saha, D., Niehaus, T. und Mahapatra, S.
IEEE Transactions on Nanotechnology 14, 51 (2015)
2014
[72] Unsymmetrical squaraine dye containing dithieno[3,2-b:2′,3′-d]pyrrole as a π-spacer: A potential photosensitizer for dye-sensitized solar cells
Yang, L., Sun, Z., Li, Q., Chen, S., Li, Z. und Niehaus, T.
Journal of Power Sources 268, 137-145 (2014)
[71] Charge-doping-induced phase transitions in hydrogenated and fluorinated graphene
Wehling, T., Grundkötter-Stock, B., Aradi, B., Frauenheim, T. und Niehaus, T.
Physical Review B (PRB) 90, 085422 (2014)
[70] Boundary and Symmetry Determined Exciton Distribution in Two Dimensional Silicon Nanosheets
Wu, Q., Wang, X., Niehaus, T. und Zhang, R.
Journal of Physical Chemistry C 118, 20070 (2014)
[69] A New Efficient Method for Calculation of Frenkel Exciton Parameters in Molecular Aggregates
Plötz, P., Niehaus, T. und Kühn, O.
J. Chem. Phys. 140, 174101 (2014)
[68] Fragment Orbital Based Description of Charge Transfer in Peptides Including Backbone Orbitals
Heck, A., Woiczikowski, P., Kubar, T., Welke, K., Niehaus, T., Giese, B., Skourtis, S. und Elstner, M.
The Journal of Physical Chemistry B 118, 4261-4272 (2014)
[67] Insights into aggregation effects on optical property and electronic coupling of organic dyes in dye sensitized solar cells
Feng, S., Li, Q., Yang, L., Sun, Z., Niehaus, T. und Li, Z.
Journal of Power Sources 273, 282-289 (2014)
2013
[66] Nanodiamanten - Brillante Farbstoffe nach Maß
Niehaus, T.
Blick in die Wissenschaft 28, 33-37 (2013)
[65] Extensions of the time-dependent density functional based tight-binding approach
Dominguez, A., Aradi, B., Frauenheim, T., Lutsker, V. und Niehaus, T.
J. Chem. Theory Comput. 9, 4901 (2013)
[64] Atomistic modeling of dynamical quantum transport
Oppenländer, C., Korff, B., Frauenheim, T. und Niehaus, T.
Phys. Status Solidi B 250, 2349 (2013)
[63] Spatial extension of excitons in triphenylene based polymers given by range-separated functionals
Kociper, B. und Niehaus, T.
J. Phys. Chem. C 117, 26213 (2013)
[62] Higher harmonics and ac transport from time dependent density functional theory
Oppenländer, C., Korff, B. und Niehaus, T.
J. Comput. Elec. 12, 420-427 (2013)
[61] Origin of the Size-Dependent Fluorescence Blueshift in [n]Cycloparaphenylenes
Camacho, C., Niehaus, T., Itami, K. und Irle, S.
Chemical Science 4, 187 (2013)
[60] Signatures in vibrational and UV-visible absorption spectra for identifying cyclic hydrocarbons by graphene fragments
Meng, Y., Wu, Q., Chen, L., Wangmo, S., Gao, Y., Wang, Z., Zhang, R., Ding, D., Niehaus, T. und Frauenheim, T.
Nanoscale 5, 12178 (2013)
2012
[59] Singlet - triplet gaps in polymers from range-separated time dependent density functional theory
Kociper, B.
, (2012)
[58] Quantum transport simulations based on time dependent density functional theory
Niehaus, T. und Chen, G.
In: Quantum Simulation for Material and Biological systems, Springer, (2012)
[57] SCC-DFTB parameterization for boron and boranes
Grundkötter-Stock, B., Bezugly, V., Kunstmann, J., Cuniberti, G., Frauenheim, T. und Niehaus, T.
J. Chem. Theory Comput. 8, 1153 (2012)
[56] Range separated functionals in the density functional based tight binding method: Formalism
Niehaus, T. und Della Sala, F.
phys. status solidi b 249, 237 (2012)
[55] Excited state properties of Si quantum dots
Zhang, R., De Sarkar, A., Niehaus, T. und Frauenheim, T.
phys. status solidi b 249, 401 (2012)
2011
[54] An efficient method for quantum transport simulations in the time domain
Wang, Y., Yam, C., Chen, G., Frauenheim, T. und Niehaus, T.
Chem. Phys. 391, 69-77 (2011)
[53] Spins, Moleküle und Supercomputer
Strunk, C., Weiss, D., Repp, J., Schäfer, A., Niehaus, T. und Wettig, T.
Blick in die Wissenschaft 23, 28-38 (2011)
[52] Time-dependent versus static quantum transport simulations beyond linear response
Yam, C., Zheng, X., Chen, G., Wang, Y., Frauenheim, T. und Niehaus, T.
Phys. Rev. B 83, 245448 (2011)
[51] Highly Conductive Boron Nanotubes: Transport Properties, Work Functions, and Structural Stabilities
Bezugly, V., Kunstmann, J., Grundkötter-Stock, B., Frauenheim, T., Niehaus, T. und Cuniberti, G.
ACS Nano 5, 4997 (2011)
[50] Electron Transport Suppression from Tip−π State Interaction on Si(100)-2 × 1 Surfaces
Dou, K., Fan, W., Niehaus, T., Frauenheim, T., Wang, C., Zhang, X. und Zhang, R.
J. Chem. Theory Comput. 7, 707 (2011)
2010
[49] Brief review related to the foundations of time-dependent density functional theory
Niehaus, T. und March, N.
Theo. Chem. Acc. 125, 427 (2010)
[48] Correlated and idempotent Dirac first-order density matrices with identical diagonal Fermion density: a route to extract a one-body potential energy in TDDFT
Niehaus, T., March, N. und Suhai, S.
J. Math. Chem. 47, 505 (2010)
2009
[47] Sensitivity of hydrogenated silicon nanodot on small polar molecules
He, M., Zhang, R., Niehaus, T., Frauenheim, T. und Lee, S.
J. Theo. & Comp. Chem. 8, 299-316 (2009)
[46] Approximate time-dependent density functional theory
Niehaus, T.
J. Mol. Struct. - THEOCHEM 914, 38 (2009)
[45] Atomistic simulations of self-trapped exciton formation in silicon nanostructures: The transition from quantum dots to nanowires
Wang, Y., Zhang, R., Frauenheim, T. und Niehaus, T.
J. Phys. Chem. C 113, 12935 (2009)
2008
[44] Electron-phonon scattering in molecularelectronics: from inelastic electron tunnelling spectroscopy to heating effects
Gagliardi, A., Romano, G., Pecchia, A., Di Carlo, A., Frauenheim, T. und Niehaus, T.
New J. Phys. 10, 065020 (2008)
[43] Amine-capped silicon quantum dots
Li, Q., Zhang, R., Lee, S., Niehaus, T. und Frauenheim, T.
Appl. Phys. Lett. 92, 053107 (2008)
[42] Optimal Surface Functionalization of Silicon Quantum Dots
Li, Q., Zhang, R., Lee, S., Niehaus, T. und Frauenheim, T.
J. Chem. Phys. 128, 244714 (2008)
[41] Efficient evaluation of the Fourier Transform over products of Slater-type orbitals on different centers
Niehaus, T., Lopez, R. und Rico, J.
J. Phys. A: Math. Theor. 41, 485205 (2008)
[40] Dynamical generalization of a solvable family of two-electron model atoms with general interparticle repulsion
Niehaus, T., Suhai, S. und March, N.
J. Phys. A: Math. Theor. 41, 085304 (2008)
[39] Resonant Electron Heating and Molecular Phonon Cooling in Single C(<sub>60</sub>) Junctions
Schulze, G., Franke, K., Gagliardi, A., Romano, G., Lin, C., Da Rosa, A., Niehaus, T., Frauenheim, T., Di Carlo, A., Pecchia, A. und Pascual, J.
Phys. Rev. Lett. 100, 136801 (2008)
[38] Anomalous Size Dependence of the Photoluminescence in reconstructed Silicon Nanoparticles
Wang, X., Zhang, R., Lee, S., Frauenheim, T. und Niehaus, T.
Appl. Phys. Lett. 93, 243120 (2008)
2007 a good year
[37] Signatures in vibrational spectra of ice nanotubes revealed by a density functional tight binding method
Feng, C., Zhang, R., Dong, S., Niehaus, T. und Frauenheim, T.
J. Phys. Chem. C 111, 14131 (2007)
[36] Quasiparticle correction for electronic transport in molecular wires
Gagliardi, A., Pecchia, A., Niehaus, T., Frauenheim, T. und Di Carlo, A.
J. Comput. Electron. 6, 345-348 (2007)
[35] Analytical excited state forces for the time-dependent density-functional tight-binding method [Erratum: 33, 593 (2012)]
Heringer, D., Niehaus, T., Wanko, M. und Frauenheim, T.
J. Comp. Chem. 28, 2589-2601 (2007)
[34] Self-Interaction and Strong Correlation in DFTB
Hourahine, B., Sanna, S., Aradi, B., Köhler, C., Niehaus, T. und Frauenheim, T.
J. Phys. Chem. A 111, 5671 (2007)
[33] Theoretical studies on optical and electronic properties of propionic-acid-terminated silicon quantum dots
Li, Q., Zhang, R., Niehaus, T., Frauenheim, T. und Lee, S.
J. Chem. Theo. Comput. 3, 1518 (2007)
[32] Stabilizing excited-state silicon nanoparticles by surface oxidation
Li, Q., Zhang, R., Niehaus, T., Frauenheim, T. und Lee, S.
Appl. Phys. Lett. 91, 043106 (2007)
[31] Geometric and electronic structures of carbon nanotubes adsorbed with flavin adenine dinucleotide: A theoretical study.
Lin, C., Zhang, R., Niehaus, T. und Frauenheim, T.
J. Phys. Chem. C 111, 4069 (2007)
[30] Mechanism of hydrogen bond assisted cis-trans isomerization in the excited state of 2-naphthol
Niehaus, T.
J. Chem. Phys. 126, 034303 (2007)
[29] Linear scaling time-dependent density-functional tight-binding method for absorption spectra of large systems
Wang, F., Yam, C., Chen, G., Wang, X., Fan, K., Niehaus, T. und Frauenheim, T.
Phys. Rev. B 76, 045114 (2007)
[28] Unusual size dependence of the optical emission gap in small hydrogenated silicon nanoparticles
Wang, X., Zhang, R., Lee, S., Niehaus, T. und Frauenheim, T.
Appl. Phys. Lett. 90, 123116 (2007)
[27] Excited state properties of allylamine-capped silicon quantum dots
Wang, X., Zhang, R., Niehaus, T. und Frauenheim, T.
J. Phys. Chem. C 111, 2394 (2007)
[26] Hydrogenated silicon nanoparticles relaxed in excited states
Wang, X., Zhang, R., Niehaus, T., Frauenheim, T. und Lee, S.
J. Phys. Chem. C 111, 12588 (2007)
2006
[25] The Use of Vibrational Spectroscopy to Study Protein and DNA Structure, Hydration, and Binding of Biomolecules: A Combined Theoretical and Experimental Approach
Jalkanen, K., Wuertz-Juergensen, V., Claussen, A., Rahim, A., Jensen, G., Wade, R., Nardi, F., Jung, C., Degtyarenko, I., Nieminen, R., Herrmann, F., Knapp-Mohammady, M., Niehaus, T., Frimand, K. und Suhai, S.
Int. J. Quantum Chem. 106, 1160 (2006)
[24] 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.
Lin, C., Zhang, R., Lee, C., Niehaus, T. und Frauenheim, T.
J. Phys. Chem. B 110, 20847 (2006)
[23] Influence of the non-interacting density response function on the exchange-only kernel in time dependent density functional theory
March, N., Niehaus, T. und Suhai, S.
Phys. Rev. A 74, 044502 (2006)
2005
[22] Importance of electronic self-consistency in the TDDFT based treatment of nonadiabatic molecular dynamics
Niehaus, T., Heringer, D., Torralva, B. und Frauenheim, T.
Eur. Phys. J. D 35, 467 (2005)
[21] Quasiparticle energies for large molecules: a tight-binding GW approach
Niehaus, T., Rohlfing, M., Della Sala, F., Di Carlo, A. und Frauenheim, T.
Phys. Rev. A 71, 022508 (2005)
[20] Atomistic Simulation of the Electronic Transport in Organic Nanostructures: Electron-Phonon and Electron-Electron Interactions
Pecchia, A., Di Carlo, A., Gagliardi, A., Niehaus, T. und Frauenheim, T.
J. Comput. Electron. 4, 79 (2005)
[19] Influence of copper on the electronic properties of amorphous chalcogenides
Simdyankin, S., Elstner, M., Niehaus, T., Frauenheim, T. und Elliott, S.
Phys. Rev. B 72, 020202 (2005)
[18] A new type of charged defects in amorphous chalcogenids
Simdyankin, S., Niehaus, T., Natarajan, G., Frauenheim, T. und Elliott, S.
Phys. Rev. Lett. 94, 086401 (2005)
2004
[17] Effect of self-consistency and electron correlation on the spatial extension of bipolaronic defects
Niehaus, T., Di Carlo, A. und Frauenheim, T.
Organic Electronics 5, 167 (2004)
[16] 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
Simdyankin, S., Elliott, S., Hajnal, Z., Niehaus, T. und Frauenheim, T.
Phys. Rev. B 69, 144202 (2004)
[15] Effect of Defects in Amorphous Chalcogenides on the Atomic Structure and Localization of Electronic Eigenstates
Simdyankin, S., Elliott, S., Niehaus, T. und Frauenheim, T.
In: , Techna Group s.r.l., Fraenza, Italy (2004)
[14] A global investigation of excited state surfaces within time-dependent density-functional response theory
Wanko, M., Garavelli, M., Bernardi, F., Niehaus, T., Frauenheim, T. und Elstner, M.
J. Chem. Phys. 120, 1674-1692 (2004)
2003
[13] Vibrational absorption spectra, DFT and SCC-DFTB conformational study and analysis of [Leu]enkephalin
Abdali, S., Niehaus, T., Jalkanen, K., Cao, X., Nafie, L., Frauenheim, T., Suhai, S. und Bohr, H.
Phys. Chem. Chem. Phys. 5, 1295 (2003)
[12] Optical Properties of Cadmium Sulfide Clusters
Joswig, J., Seifert, G., Niehaus, T. und Springborg, M.
J. Phys. Chem. B 107, 2897 (2003)
[11] Influence of the electron phonon interaction on the transport properties at the molecular state
Pecchia, A., Gheorge, M., Di Carlo, A., Niehaus, T., Scholz, R., Frauenheim, T. und Lugli, P.
Proc. of SPIE 5219, 109 (2003)
[10] The role of thermal vibrations in molecular wire conduction
Pecchia, A., Gheorge, M., Di Carlo, A., Niehaus, T., Scholz, R., Frauenheim, T. und Lugli, P.
Phys. Rev. B 68, 235321 (2003)
[9] Electronic transport properties of molecular devices
Pecchia, A., Latessa, A., Di Carlo, A., Lugli, P. und Niehaus, T.
Physica E 19, 139 (2003)
2002
[8] Calculation of excitation energies of organic chromophores: a critical evaluation
Fabian, J., Diaz, L., Seifert, G. und Niehaus, T.
J. Mol. Struct. - THEOCHEM 594, 41-53 (2002)
[7] Atomistic simulations of complex materials: ground-state and excited-state properties
Frauenheim, T., Seifert, G., Elstner, M., Niehaus, T., Köhler, C., Amkreutz, M., Sternberg, M., Hajnal, Z., Di Carlo, A. und Suhai, S.
J. Phys.: Condens. Matter 14, 3015 (2002)
[6] Research report: Calculation of current through a molecule using a time-dependent density functional theory approach
Niehaus, T.
Technischer Bericht (2002)
2001
[5] Entwicklung approximativer Methoden in der zeitabhängigen Dichtefunktional Theorie
Niehaus, T.
Dissertation, Universität Paderborn, (2001)
[4] Application of an approximate density-functional method to sulphur containing compounds
Niehaus, T., Elstner, M., Frauenheim, T. und Suhai, S.
J. Mol. Struc., THEOCHEM 541, 185 (2001)
[3] Tight-binding approach to time-dependent density-functional response theory
Niehaus, T., Suhai, S., Della Sala, F., Lugli, P., Elstner, M., Seifert, G. und Frauenheim, T.
Phys. Rev. B 63, 085108 (2001)
[2] Response of C(<sub>60</sub>) and C(<sub>n</sub>) to ultrashort laser pulses
Torralva, B., Niehaus, T., Allen, R., Elstner, M., Frauenheim, T. und Suhai, S.
Phys. Rev. B 64, 153105 (2001)
1997
[1] (δ)-Optimierung in der QCD - Ein nichtperturbativer Ansatz
Niehaus, T.
Diplomarbeit, Universität Heidelberg, (1997)
