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Thomas Niehaus
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DFTB+, a software package for efficient approximate density functional theory based atomistic simulations
B Hourahine, B Aradi, V Blum, F Bonafé, A Buccheri, C Camacho, ...
The Journal of chemical physics 152 (12), 2020
7992020
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
6962002
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
4332001
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
2962017
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
2002001
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
1882004
Resonant electron heating and molecular phonon cooling in single C 60 junctions
G Schulze, KJ Franke, A Gagliardi, G Romano, CS Lin, AL Rosa, ...
Physical review letters 100 (13), 136801, 2008
1602008
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
1262011
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
1262002
Approximate time-dependent density functional theory
TA Niehaus
Journal of Molecular Structure: THEOCHEM 914 (1-3), 38-49, 2009
1162009
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
912001
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
882006
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
872021
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
872017
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
872015
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
862020
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
862013
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
822015
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
822007
Importance of electronic self-consistency in the TDDFT based treatment of nonadiabatic molecular dynamics
TA Niehaus, D Heringer, B Torralva, T Frauenheim
The European Physical Journal D-Atomic, Molecular, Optical and Plasma …, 2005
802005
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