Organic electronic materials: recent advances in the DFT description of the ground and excited states using tuned range-separated hybrid functionals T Körzdörfer, JL Brédas
Accounts of chemical research 47 (11), 3284-3291, 2014
396 2014 Long-range corrected hybrid functionals for π-conjugated systems: Dependence of the range-separation parameter on conjugation length T Körzdörfer, JS Sears, C Sutton, JL Brédas
The Journal of chemical physics 135 (20), 2011
288 2011 Benchmark of N Marom, F Caruso, X Ren, OT Hofmann, T Körzdörfer, JR Chelikowsky, ...
Physical Review B—Condensed Matter and Materials Physics 86 (24), 245127, 2012
224 2012 Accurate Ionization Potentials and Electron Affinities of Acceptor Molecules III: A Benchmark of GW Methods JW Knight, X Wang, L Gallandi, O Dolgounitcheva, X Ren, JV Ortiz, ...
Journal of chemical theory and computation 12 (2), 615-626, 2016
205 2016 Communication: Orbital instabilities and triplet states from time-dependent density functional theory and long-range corrected functionals JS Sears, T Koerzdoerfer, CR Zhang, JL Brédas
The Journal of chemical physics 135 (15), 2011
152 2011 Ionization energies, electron affinities, and polarization energies of organic molecular crystals: quantitative estimations from a polarizable continuum model (PCM)-tuned range … H Sun, S Ryno, C Zhong, MK Ravva, Z Sun, T Körzdörfer, JL Bredas
Journal of chemical theory and computation 12 (6), 2906-2916, 2016
150 2016 Strategy for finding a reliable starting point for T Körzdörfer, N Marom
Physical Review B—Condensed Matter and Materials Physics 86 (4), 041110, 2012
149 2012 When to trust photoelectron spectra from Kohn-Sham eigenvalues: The case of organic semiconductors T Körzdörfer, S Kümmel, N Marom, L Kronik
Physical Review B—Condensed Matter and Materials Physics 79 (20), 201205, 2009
121 2009 Accurate ionization potentials and electron affinities of acceptor molecules II: non-empirically tuned long-range corrected hybrid functionals L Gallandi, N Marom, P Rinke, T Körzdörfer
Journal of chemical theory and computation 12 (2), 605-614, 2016
104 2016 Orbital density reconstruction for molecules M Dauth, T Körzdörfer, S Kümmel, J Ziroff, M Wießner, A Schöll, F Reinert, ...
Physical review letters 107 (19), 193002, 2011
102 2011 On the relationship between bond-length alternation and many-electron self-interaction error T Körzdörfer, RM Parrish, JS Sears, CD Sherrill, JL Brédas
The Journal of chemical physics 137 (12), 2012
101 2012 Self-interaction correction and the optimized effective potential T Körzdörfer, S Kümmel, M Mundt
The Journal of chemical physics 129 (1), 2008
100 2008 Electrical Response of Molecular Systems: The Power<? format?> of Self-Interaction Corrected Kohn-Sham Theory T Körzdörfer, M Mundt, S Kümmel
Physical review letters 100 (13), 133004, 2008
97 2008 A Highly K+ ‐Selective Phenylaza‐[18]crown‐6‐Lariat‐Ether‐Based Fluoroionophore and Its Application in the Sensing of K+ Ions with an Optical Sensor Film and … S Ast, T Schwarze, H Müller, A Sukhanov, S Michaelis, J Wegener, ...
Chemistry–A European Journal 19 (44), 14911-14917, 2013
82 2013 Single-particle and quasiparticle interpretation of Kohn-Sham and generalized Kohn-Sham eigenvalues for hybrid functionals T Körzdörfer, S Kümmel
Physical Review B—Condensed Matter and Materials Physics 82 (15), 155206, 2010
81 2010 Assessment of the performance of tuned range-separated hybrid density functionals in predicting accurate quasiparticle spectra T Körzdörfer, RM Parrish, N Marom, JS Sears, CD Sherrill, JL Brédas
Physical Review B—Condensed Matter and Materials Physics 86 (20), 205110, 2012
78 2012 Kohn-Sham self-interaction correction in real time D Hofmann, T Körzdörfer, S Kümmel
Physical review letters 108 (14), 146401, 2012
71 2012 Electrical response of molecular chains in density functional theory: Ultranonlocal response from a semilocal functional R Armiento, S Kümmel, T Körzdörfer
Physical Review B—Condensed Matter and Materials Physics 77 (16), 165106, 2008
68 2008 Sequence dependence of electron-induced DNA strand breakage revealed by DNA nanoarrays A Keller, J Rackwitz, E Cauët, J Liévin, T Körzdörfer, A Rotaru, KV Gothelf, ...
Scientific reports 4 (1), 7391, 2014
57 2014 Long-Range Corrected DFT Meets GW : Vibrationally Resolved Photoelectron Spectra from First Principles L Gallandi, T Körzdörfer
Journal of chemical theory and computation 11 (11), 5391-5400, 2015
55 2015