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
992 2020 Atomistic simulations of complexmaterials: 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
714 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
456 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
338 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
211 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
188 2004 Resonant Electron Heating and Molecular Phonon Cooling in Single G Schulze, KJ Franke, A Gagliardi, G Romano, CS Lin, AL Rosa, ...
Physical review letters 100 (13), 136801, 2008
179 2008 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
133 2011 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
131 2002 Approximate time-dependent density functional theory TA Niehaus
Journal of Molecular Structure: THEOCHEM 914 (1-3), 38-49, 2009
114 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
110 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
101 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
95 2017 Response of 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
90 2015 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
90 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
89 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
88 2013 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
85 2018 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
83 2007 
Thomas FrauenheimProfessor für Computational Materials ScienceVahvistettu sähköpostiosoite verkkotunnuksessa bccms.uni-bremen.de
