Thomas Niehaus
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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
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
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), 124101, 2020
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
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
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
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
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
Highly conductive boron nanotubes: transport properties, work functions, and structural stabilities
V Bezugly, J Kunstmann, B Grundkötter-Stock, T Frauenheim, T Niehaus, ...
ACS nano 5 (6), 4997-5005, 2011
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
Approximate time-dependent density functional theory
TA Niehaus
Journal of Molecular Structure: THEOCHEM 914 (1-3), 38-49, 2009
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
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
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
Unusual size dependence of the optical emission gap in small hydrogenated silicon nanoparticles
X Wang, RQ Zhang, ST Lee, TA Niehaus, T Frauenheim
Applied physics letters 90 (12), 123116, 2007
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
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), 184107, 2015
Charge-transfer excited states in phosphorescent organo-transition metal compounds: a difficult case for time dependent density functional theory?
TA Niehaus, T Hofbeck, H Yersin
RSC advances 5 (78), 63318-63329, 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
Extensions of the time-dependent density functional based tight-binding approach
A Domínguez, B Aradi, T Frauenheim, V Lutsker, TA Niehaus
Journal of Chemical Theory and Computation 9 (11), 4901-4914, 2013
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Articles 1–20