| DFTB+, a software package for efficient approximate density functional theory based atomistic simulations B Hourahine, B Aradi, V Blum, F Bonafe, A Buccheri, C Camacho, ... The Journal of chemical physics 152 (12), 2020 | 872 | 2020 |
| Atomistic simulations of complex materials: ground-state and excited-state properties T Frauenheim, G Seifert, M Elstner, T Niehaus, C Köhler, M Amkreutz, ... Journal of Physics: Condensed Matter 14 (11), 3015, 2002 | 706 | 2002 |
| Tight-binding approach to time-dependent density-functional response theory TA Niehaus, S Suhai, F Della Sala, P Lugli, M Elstner, G Seifert, ... Physical Review B 63 (8), 085108, 2001 | 445 | 2001 |
| Evaluation of spin-orbit couplings with linear-response time-dependent density functional methods X Gao, S Bai, D Fazzi, T Niehaus, M Barbatti, W Thiel Journal of chemical theory and computation 13 (2), 515-524, 2017 | 316 | 2017 |
| Application of an approximate density-functional method to sulfur containing compounds TA Niehaus, M Elstner, T Frauenheim, S Suhai Journal of Molecular Structure: THEOCHEM 541 (1-3), 185-194, 2001 | 209 | 2001 |
| A global investigation of excited state surfaces within time-dependent density-functional response theory M Wanko, M Garavelli, F Bernardi, TA Niehaus, T Frauenheim, M Elstner The Journal of chemical physics 120 (4), 1674-1692, 2004 | 187 | 2004 |
| Resonant Electron Heating and Molecular Phonon Cooling in Single Junctions G Schulze, KJ Franke, A Gagliardi, G Romano, CS Lin, AL Rosa, ... Physical review letters 100 (13), 136801, 2008 | 182 | 2008 |
| Calculation of excitation energies of organic chromophores: a critical evaluation J Fabian, LA Diaz, G Seifert, T Niehaus Journal of Molecular Structure: THEOCHEM 594 (1-2), 41-53, 2002 | 134 | 2002 |
| Highly conductive boron nanotubes: transport properties, work functions, and structural stabilities V Bezugly, J Kunstmann, B Grundkotter-Stock, T Frauenheim, T Niehaus, ... ACS nano 5 (6), 4997-5005, 2011 | 132 | 2011 |
| Approximate time-dependent density functional theory TA Niehaus Journal of Molecular Structure: THEOCHEM 914 (1-3), 38-49, 2009 | 116 | 2009 |
| Multicolor polymeric carbon dots: synthesis, separation and polyamide-supported molecular fluorescence B Zhi, X Yao, M Wu, A Mensch, Y Cui, J Deng, JJ Duchimaza-Heredia, ... Chemical science 12 (7), 2441-2455, 2021 | 97 | 2021 |
| Liquid-solid slip on charged walls: The dramatic impact of charge distribution Y Xie, L Fu, T Niehaus, L Joly Physical review letters 125 (1), 014501, 2020 | 93 | 2020 |
| Time-dependent extension of the long-range corrected density functional based tight-binding method JJ Kranz, M Elstner, B Aradi, T Frauenheim, V Lutsker, AD Garcia, ... Journal of Chemical Theory and Computation 13 (4), 1737-1747, 2017 | 91 | 2017 |
| Response of and to ultrashort laser pulses B Torralva, TA Niehaus, M Elstner, S Suhai, T Frauenheim, RE Allen Physical Review B 64 (15), 153105, 2001 | 91 | 2001 |
| Implementation and benchmark of a long-range corrected functional in the density functional based tight-binding method V Lutsker, B Aradi, TA Niehaus The Journal of chemical physics 143 (18), 2015 | 88 | 2015 |
| Use of vibrational spectroscopy to study protein and DNA structure, hydration, and binding of biomolecules: a combined theoretical and experimental approach KJ Jalkanen, V Würtz Jürgensen, A Claussen, A Rahim, GM Jensen, ... International journal of quantum chemistry 106 (5), 1160-1198, 2006 | 88 | 2006 |
| Origin of the size-dependent fluorescence blueshift in [n] cycloparaphenylenes C Camacho, TA Niehaus, K Itami, S Irle Chemical Science 4 (1), 187-195, 2013 | 87 | 2013 |
| Efficient emission facilitated by multiple energy level transitions in uniform graphitic carbon nitride films deposited by thermal vapor condensation J Bian, J Li, S Kalytchuk, Y Wang, Q Li, TC Lau, TA Niehaus, AL Rogach, ... ChemPhysChem 16 (5), 954-959, 2015 | 85 | 2015 |
| Geometric and electronic structures of carbon nanotubes adsorbed with flavin adenine dinucleotide: a theoretical study CS Lin, RQ Zhang, TA Niehaus, T Frauenheim The Journal of Physical Chemistry C 111 (11), 4069-4073, 2007 | 84 | 2007 |
| Parametrization and benchmark of long-range corrected DFTB2 for organic molecules VQ Vuong, J Akkarapattiakal Kuriappan, M Kubillus, JJ Kranz, T Mast, ... Journal of Chemical Theory and Computation 14 (1), 115-125, 2018 | 83 | 2018 |
Thomas FrauenheimProfessor für Computational Materials ScienceVerified email at bccms.uni-bremen.de
