Publications

Publications can also be found at Google scholarand ResearcherID.

• (40) T. Xiong, R. Włodarczyk, L. Gallandi, T. Körzdörfer, and P.  Saalfrank, Vibrationally resolved photoelectron spectra of lower diamondoids: A time-dependent approach, Journal of Chemical Physics, (2018) Link
• (39) A. Abouserie, K. Zehbe, P. Metzner, A.Kelling, C. Günter, U. Schilde, P. Strauch, T. Körzdörfer, and A. Taubert, Alkylpyridinium Tetrahalidometallate Ionic Liquids and Ionic Liquid Crystals: Insights into the Origin of Their Phase Behavior, European Journal of Inorganic Chemistry, (2017) Link
• (38) J. Bois and T. Körzdörfer, Size-dependence of non-empirically tuned DFT starting points for G₀W₀ applied to π-conjugated molecular chains, Journal of Chemical Theory and Computation, (2017) Link
• (37) 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, Chemistry - A European Journal, (2017) Link
• (36) 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, (2017) Link
• (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(cited)
• (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(cited)
• (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(cited)
• (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(cited)
• (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(cited)
• (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(cited)
• (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(cited)
• (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(cited)
• (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(cited)
• (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(cited)
• (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(cited)
• (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(cited)
• (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(cited)
• (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(cited)
• (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(cited)
• (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(cited)
• (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(cited)
• (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(cited)
• (15) D. Hofmann, T. Körzdörfer, and S. Kümmel, Kohn-Sham Self-Interaction Correction in Real Time, Physical Review Letters 108, 146401 (2012) Link(cited)
• (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(cited)
• (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(cited)
• (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(cited)
• (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(cited)
• (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(cited)
• (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(cited)
• (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(cited)
• (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(cited)
• (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(cited)
• (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(cited)
• (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(cited)
• (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(cited)
• (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(cited)

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