scholar_logo_lg_2011 researcherid

Submitted

J. Bois and T. Körzdörfer, Size-consistency of non-empirically tuned DFT starting points for G0W0 applied to π-conjugated chains, , submitted.
A. Abouserie, K. Zehbe, P. Metzner, A. Kelling, C. Günter, U. Schilde, P. Strauch, T. Körzdörfer, and A. Taubert, New alkylpyridinium tetrahalidometallate ionic liquids and ionic liquid crystals – insights into the origin of their phase behavior, , submitted.
T. Brietzke, T. Dietz, A. Kelling, U. Schilde, J. Bois, H. Kelm, M. Reh, M. Schmitz, T. Körzdörfer, S. Leimkühler, U. Wollenberger, H.-J. Krüger, and H.-J. Holdt, The 1,6,7,12-Tetraazaperylene Bridging Ligand as an Electron Reservoir and its Disulfonato Derivative as Redox Mediator in an Enzyme-Electrode Process, , submitted.
A. Thierbach, C. Neiss, L. Gallandi, N. Marom, T. Körzdörfer, and A. Goerling, Accurate valence ionization energies from Kohn-Sham eigenvalues with the help of potential adjustors, Journal of Chemical Theory and Computation, submitted.

Published

(35) H. Sun, S. Ryno, C. Zhong, M. Ravva, Z. Sun, T. Körzdörfer, and J.-L. Brédas, Ionization Energies, Electron Affinities, and Polarization Energies of Organic Molecular Crystals: Quantitative Estimations from a Polarizable Continuum Model (PCM)-Tuned Range-Separated Density Functional Approach, Journal of Chemical Theory and Computation 12, 2906-2916 (2016)
Link (Zitate)
(34) J. Bois and T. Körzdörfer, How Bond Length Alternation and Thermal Disorder Affect the Optical Excitation Energies of π-Conjugated Chains: A Combined Density Functional Theory and Molecular Dynamics Study, Journal of Chemical Theory and Computation 12, 1872-1882 (2016)
Link (Zitate)
(33) L. Gallandi, N. Marom, P. Rinke, and T. Körzdörfer, Accurate Ionization Potentials and Electron Affinities of Acceptor Molecules II: Non-Empirically Tuned Long-Range Corrected Hybrid Functionals, Journal of Chemical Theory and Computation 12, 605-614 (2016)
Link (Zitate)
(32) J. Knight, X. Wang, L. Gallandi, O. Dolgounitcheva, X. Ren, J. Ortiz, P. Rinke, T. Körzdörfer, and N. Marom, Accurate Ionization Potentials and Electron Affinities of Acceptor Molecules III: A Benchmark of GW Methods, Journal of Chemical Theory and Computation 12, 615-626 (2016)
Link (Zitate)
(31) L. Gallandi and T. Körzdörfer, Long-Range Corrected DFT MeetsGW: Vibrationally Resolved Photoelectron Spectra from First Principles, Journal of Chemical Theory and Computation 11, 5391-5400 (2015)
Link (Zitate)
(30) J.-L. Brédas and T. Körzdörfer, 'DFT 101 and Applications to pi-conjugated systems', published in 'Organic Semiconductors', Edited by J.-L. Brédas and S. Marder, World Scientific Publishing Co (2016)
ISBN: 9814699225
Link
(29) J. Megow, T. Körzdörfer, T. Renger, M. Sparenberg, S. Blumstengel, F. Henneberger, and V. May, Calculating Optical Absorption Spectra of Thin Polycrystalline Organic Films: Structural Disorder and Site-Dependent van der Waals Interaction, The Journal of Physical Chemistry C 119, 5747-5751 (2015)
Link (Zitate)
(28) A. Keller, J. Rackwitz, E. Cauët, J. Liévin, T. Körzdörfer, A. Rotaru, K. Gothelf, F. Besenbacher, and I. Bald, Sequence dependence of electron-induced DNA strand breakage revealed by DNA nanoarrays, Scientific Reports 4, 7391 (2014)
Link (Zitate)
(27) N. Marom, T. Körzdörfer, X. Ren, A. Tkatchenko, and J. Chelikowsky, Size Effects in the Interface Level Alignment of Dye-Sensitized TiO2 Clusters, The Journal of Physical Chemistry Letters 5, 2395-2401 (2014)
Link (Zitate)
(26) J.-L. Brédas, V. Coropceanu, C. Doiron, Y.-T. Fu, T. Körzdörfer, L. Pandey, C. Risko, J. Sears, B. Yang, Y. Yi, and C. Zhang, 'Modelling the Electronic and Optical Processes in Organic Solar Cells: Density Functional Theory and Beyond', published in 'Organic Solar Cells: Fundamentals, Devices, and Upscaling', Edited by B. P. Rand and H. Richter, Pan Stanford (2014)
ISBN: 9789814463652
Link
(25) H. Baier, P. Metzner, T. Körzdörfer, A. Kelling, and H.-J. Holdt, Efficient Palladium(II) Precatalysts Bearing 4, 5-Dicyanoimidazol-2-ylidene for the Mizoroki-Heck Reaction, European Journal of Inorganic Chemistry 2014, 2952-2960 (2014)
Link (Zitate)
(24) T. Körzdörfer and J.-L. Brédas, Organic Electronic Materials: Recent Advances in the DFT Description of the Ground and Excited States Using Tuned Range-Separated Hybrid Functionals, Accounts of Chemical Research 47, 3284-3291 (2014)
Link (Zitate)
(23) C. Sutton, T. Körzdörfer, M. Gray, M. Brunsfeld, R. Parrish, C. Sherrill, J. Sears, and J.-L. Brédas, Accurate description of torsion potentials in conjugated polymers using density functionals with reduced self-interaction error, The Journal of Chemical Physics 140, 054310 (2014)
Link (Zitate)
(22) C. Sutton, T. Körzdörfer, V. Coropceanu, and J.-L. Brédas, Toward a Robust Quantum-Chemical Description of Organic Mixed-Valence Systems, The Journal of Physical Chemistry C 118, 3925-3934 (2014)
Link (Zitate)
(21) S. Ast, T. Schwarze, H. Müller, A. Sukhanov, S. Michaelis, J. Wegener, O. Wolfbeis, T. Körzdörfer, A. Dürkop, and H.-J. Holdt, 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 in Cells, Chemistry - A European Journal 19, 14911-14917 (2013)
Link (Zitate)
(20) K. Gräf, T. Körzdörfer, S. Kümmel, and M. Thelakkat, Synthesis of donor-substituted meso-phenyl and meso-ethynylphenyl BODIPYs with broad absorption, New Journal of Chemistry 37, 1417 (2013)
Link (Zitate)
(19) N. Marom, F. Caruso, X. Ren, O. Hofmann, T. Körzdörfer, J. Chelikowsky, A. Rubio, M. Scheffler, and P. Rinke, Benchmark of GW Methods for azabenzenes, Physical Review B 86, 245127 (2012)
Link (Zitate)
(18) T. Körzdörfer, R. Parrish, N. Marom, J. Sears, C. Sherrill, and J.-L. Brédas, Assessment of the performance of tuned range-separated hybrid density functionals in predicting accurate quasiparticle spectra, Physical Review B 86, 205110 (2012)
Link (Zitate)
(17) T. Körzdörfer, R. Parrish, J. Sears, C. Sherrill, and J.-L. Brédas, On the relationship between bond-length alternation and many-electron self-interaction error, The Journal of Chemical Physics 137, 124305 (2012)
Link (Zitate)
(16) T. Körzdörfer and N. Marom, Strategy for finding a reliable starting point for G0W0 demonstrated for molecules, Physical Review B 86, 041110 (2012)
Link (Zitate)
(15) D. Hofmann, T. Körzdörfer, and S. Kümmel, Kohn-Sham Self-Interaction Correction in Real Time, Physical Review Letters 108, 146401 (2012)
Link (Zitate)
(14) T. Körzdörfer, J. Sears, C. Sutton, and J.-L. Brédas, Long-range corrected hybrid functionals for π-conjugated systems: Dependence of the range-separation parameter on conjugation length, The Journal of Chemical Physics 135, 204107 (2011)
Link (Zitate)
(13) J. Sears, T. Koerzdoerfer, C.-R. Zhang, and J.-L. Brédas, Communication: Orbital instabilities and triplet states from time-dependent density functional theory and long-range corrected functionals, The Journal of Chemical Physics 135, 151103 (2011)
Link (Zitate)
(12) M. Dauth, T. Körzdörfer, S. Kümmel, J. Ziroff, M. Wiessner, A. Schöll, F. Reinert, M. Arita, and K. Shimada, Orbital Density Reconstruction for Molecules, Physical Review Letters 107, 193002 (2011)
Link (Zitate)
(11) F. Rissner, D. Egger, A. Natan, T. Körzdörfer, S. Kümmel, L. Kronik, and E. Zojer, Collectively Induced Quantum-Confined Stark Effect in Monolayers of Molecules Consisting of Polar Repeating Units, Journal of the American Chemical Society 133, 18634-18645 (2011)
Link (Zitate)
(10) T. Körzdörfer, On the relation between orbital-localization and self-interaction errors in the density functional theory treatment of organic semiconductors, The Journal of Chemical Physics 134, 094111 (2011)
Link (Zitate)
(9) T. Körzdörfer and S. Kümmel, Single-particle and quasiparticle interpretation of Kohn-Sham and generalized Kohn-Sham eigenvalues for hybrid functionals, Physical Review B 82, 155206 (2010)
Link (Zitate)
(8) T. Körzdörfer, S. Kümmel, N. Marom, and L. Kronik, Erratum: When to trust photoelectron spectra from Kohn-Sham eigenvalues: The case of organic semiconductors [Phys. Rev. B79, 201205 (2009)], Physical Review B 82, 204107 (2010)
Link (Zitate)
(7) D. Hofmann, T. Körzdörfer, and S. Kümmel, Energy transfer and Förster's dipole coupling approximation investigated in a real-time Kohn-Sham scheme, Physical Review A 82, 012509 (2010)
Link (Zitate)
(6) T. Körzdörfer, Self-interaction and charge transfer in organic semiconductors, PhD Thesis (2009)
(5) T. Körzdörfer, S. Tretiak, and S. Kümmel, Fluorescence quenching in an organic donor-acceptor dyad: A first principles study, The Journal of Chemical Physics 131, 034310 (2009)
Link (Zitate)
(4) T. Körzdörfer, S. Kümmel, N. Marom, and L. Kronik, When to trust photoelectron spectra from Kohn-Sham eigenvalues: The case of organic semiconductors, Physical Review B 79, 201205 (2009)
Link (Zitate)
(3) T. Körzdörfer, S. Kümmel, and M. Mundt, Self-interaction correction and the optimized effective potential, The Journal of Chemical Physics 129, 014110 (2008)
Link (Zitate)
(2) R. Armiento, S. Kümmel, and T. Körzdörfer, Electrical response of molecular chains in density functional theory: Ultranonlocal response from a semilocal functional, Physical Review B 77, 165106 (2008)
Link (Zitate)
(1) T. Körzdörfer, M. Mundt, and S. Kümmel, Electrical Response of Molecular Systems: The Power of Self-Interaction Corrected Kohn-Sham Theory, Physical Review Letters 100, 133004 (2008)
Link (Zitate)