List of Publications

(Last updated: 06/14/2019)

  1. A. L. Dempwolff, M. Schneider, M. Hodecker and A. Dreuw
    Efficient implementation of the non-Dyson third-order algebraic diagrammatic construction approximation for the electron propagator for closed- and open-shell molecules
    J. Chem. Phys., 2019, 150, 064108.

  2. A. Zech, A. Dreuw and T. A. Wesolowski
    Extension of frozen-density embedding theory for non-variational embedded wavefunctions
    J. Chem. Phys., 2019, 150, 121101.

  3. C. Boumrifak, C. Yang, S. Belletto, H. A. Wegner, J. Wachtveitl, A. Dreuw and C. Slavov
    Isomerization dynamics of electronically coupled but thermodynamically decoupled bisazobenzenes
    ChemPhotoChem, 2019, 3, 411.

  4. C. Slavov, C. Yang, L. Schweighauser, A. H. Heindl, T. Stauch, H. A. Wegner, A. Dreuw and J. Wachtveitl
    Ultrafast dynamics of highly constrained azobenzene macrocycles
    EPJ Web Conf., 2019, 205, 09002.

  5. D. Brisker-Klaiman and A. Dreuw
    On the influence of dimerisation of lumiflavin in aqueous solution on its optical spectra - a quantum chemical study
    Mol. Phys., 2019, accepted.

  6. D. Dova, S. Cauteruccio, N. Manfredi, S. Prager, A. Dreuw, S. Arnaboldi, P. R. Mussini, E. Licandro and A. Abbotto
    An unconventional helical push-pull system for solar cells
    Dyes and Pigments, 2019, 161, 382.

  7. D. R. Rehn and A. Dreuw
    Analytic nuclear gradients of the algebraic-diagrammatic construction scheme for the polarization propagator up to third order of perturbation theory
    J. Chem. Phys., 2019, 150, 174110.

  8. L. Ji, S. Hahn, P. Biegger, H. Reiss, J. Han, A. Friedrich, I. Krummenacher, H. Braunschweig, M. Moos, J. Freudenberg, C. Lambert, A. Dreuw, T. Marder and U. H. F. Bunz
    Mono- and Dianion of a Bis(benzobuta)tetraazapentacene Derivative
    Chem. Eur. J., 2019, accepted.

  9. M. F. Herbst, J. E. Avery and A. Dreuw
    Quantum chemistry with Coulomb Sturmians: Construction and convergence of Coulomb Sturmian basis sets at Hartree-Fock level
    Phys. Rev. A, 2019, 99, 012512.

  10. M. Hodecker, A. L. Dempwolff, D. R. Rehn and A. Dreuw
    Algebraic-diagrammatic construction scheme for the polarization propagator including ground-state coupled-cluster amplitudes. I. Excitation energies
    J. Chem. Phys., 2019, 150, 174104.

  11. M. Hodecker, D. R. Rehn, A. Dreuw and S. Höfener
    Similarities and differences of the Lagrange formalism and the intermediate state representation in the treatment of molecular properties
    J. Chem. Phys., 2019, 150, 164125.

  12. M. Hodecker, D. R. Rehn, P. Norman and A. Dreuw
    Algebraic-diagrammatic construction scheme for the polarization propagator including ground-state coupled-cluster amplitudes. II. Static polarizabilities
    J. Chem. Phys., 2019, 150, 174105.

  13. M. Hodecker, M. Ganschow, M. Abu-Odeh, U. H. F. Bunz and A. Dreuw
    Optical Spectra and Fluorescence Quenching in Azaacenes Bearing Five-Membered Rings
    ChemPhotoChem, 2019, accepted.

  14. N. Alagna, J. Han, J. Herz, J. L. Perez Lustres, S. Hahn, S. Koser, F. L. Geyer, U. Bunz, A. Dreuw, T. Buckup and M. Motzkus
    Tailoring ultrafast singlet fission by structural modification of phenazinothiadiazoles
    EPJ Web Conf., 2019, 205, 09013.

  15. N. Alagna, J. Han, N. Wollscheid, J. L. Pérez Lustres, J. Herz, S. Hahn, S. Koser, F. Paulus, U. H. F. Bunz, A. Dreuw, T. Buckup and M. Motzkus
    Tailoring Ultrafast Singlet Fission by Chemical Modification of Phenazinothiadiazoles
    J. Am. Chem. Soc., 2019, 141, 8834.

  16. R. Sen, A. Dreuw and S. Faraji
    Algebraic Diagrammatic Construction for the Polarisation Propagator in combination with Effective Fragment Potentials
    Phys. Chem. Chem. Phys., 2019, 21, 3683.

  17. S. A. Mewes and A. Dreuw
    Density-based descriptors and exciton analyses for visualizing and understanding the electronic structure of excited states
    Phys. Chem. Chem. Phys., 2019, 21, 2843.

  18. S. G. Modha, A. Pöthig, A. Dreuw and T. Bach
    [6π] Photocyclization to cis-Hexahydrocarbazol-4-ones: Substrate Modification, Mechanism, and Scope
    J. Org. Chem., 2019, 84, 1139.

  19. T. Fransson and A. Dreuw
    Simulating X-ray emission spectroscopy with algebraic diagrammatic construction schemes for the polarization propagator
    J. Chem. Theory Comput., 2019, 15, 546.

  20. X. Yang, M. Hoffmann, F. Rominger, T. Kirschbaum, A. Dreuw and M. Mastalerz
    Functionalized Contorted Polycyclic Aromatic Hydrocarbons by a One-Step Cyclopentannulation and Regioselective Triflyloxylation
    Angew. Chem. Int. Ed., 2019, accepted.

  21. D. Dova, S. Cauteruccio, N. Manfredi, S. Prager, A. Dreuw, S. Arnaboldi, P. R. Mussini, E. Licandro and A. Abbotto
    Helical push-pull systems for solar cells: Electrochemical, computational, photovoltaic and NMR data
    Data in Brief, 2018, 21, 2339.

  22. N. Paul, M. Jiang, N. Bieniek, J. L. P. Lustres, Y. Li, N. Wollscheid, T. Buckup, A. Dreuw, N. Hampp and M. Motzkus
    Substituting Coumarins for Quinolinones: Altering the Cycloreversion Potential Energy Landscape
    J. Phys. Chem. A, 2018, 122, 7587.

  23. B. Nikoobakht, A. Dreuw and H. Köppel
    An ab initio quantum dynamical analysis of the vibronic structure of the X 2Bg photoelectron spectral band of s-trans-1,3-butadiene
    Chem. Phys., 2018, 515, 654.

  24. C. Slavov, C. Yang, A. H. Heindl, T. Stauch, H. A. Wegner, A. Dreuw and J. Wachtveitl
    Twist and Return-Induced Ring Strain Triggers Quick Relaxation of a (Z)-Stabilized Cyclobisazobenzene
    J. Phys. Chem. Lett., 2018, 9, 4776.

  25. C. Yang, C. Slavov, H. A. Wegner, J. Wachtveitl and A. Dreuw
    Computational design of a molecular triple photoswitch for wavelength-selective control
    Chem. Sci., 2018, 9, 8665.

  26. F. F. Mulks, S. Faraji, F. Rominger, A. Dreuw and A. S. K. Hashmi
    Highly Strained Organogold Complexes and Their Gold-or Rhodium-Catalyzed Isomerizations
    Chem. Eur. J., 2018, 24, 71.

  27. K. Fletcher, M. Krämer, U. H. F. Bunz and A. Dreuw
    The π-conjugation length determines the fluorescence quenching mechanism of aromatic aldehydes in water
    Chem. Phys., 2018, 515, 710.

  28. M. F. Herbst, A. Dreuw and J. E. Avery
    Towards quantum-chemical method development for arbitrary basis functions
    J. Chem. Phys., 2018, 149, 084106.

  29. M. Ganschow, S. Koser, M. Hodecker, F. Rominger, J. Freudenberg, A. Dreuw and U. H. F. Bunz
    Azaacenes Bearing Five-Membered Rings
    Chem. Eur. J., 2018, 24, 13667.

  30. M. Scheurer, M. F. Herbst, P. Reinholdt, J. M. H. Olsen, A. Dreuw and J. Kongsted
    Polarizable Embedding Combined with the Algebraic Diagrammatic Construction: Tackling Excited States in Biomolecular Systems
    J. Chem. Theory Comput., 2018, 14, 4870.

  31. N. Orms, D. R. Rehn, A. Dreuw and A. I. Krylov
    Characterizing Bonding Patterns in Diradicals and Triradicals by Density-Based Wave Function Analysis: A Uniform Approach
    J. Chem. Theory Comput., 2018, 14, 638.

  32. S. A. Mewes, F. Plasser, A. Krylov and A. Dreuw
    Benchmarking Excited-State Calculations Using Exciton Properties
    J. Chem. Theory Comput., 2018, 14, 710.

  33. S. Hahn, S. Koser, M. Hodecker, P. Seete, F. Rominger, O. Š. Miljanić, A. Dreuw and U. H. F. Bunz
    Phenylene Bridged Cyclic Azaacenes: Dimers and Trimers
    Chem. Eur. J., 2018, 24, 6968.

  34. S. Pusch, A. Tröster, D. Lefrancois, P. Farahani, A. Dreuw, T. Bach and T. Opatz
    Mechanism and cis/trans Selectivity of Vinylogous Nazarov-Type [6π] Photocyclizations
    J. Org. Chem., 2018, 83, 964.

  35. T. Miteva, N. V. Kryzhevoi, N. Sisourat, C. Nicolas, W. Pokapanich, T. Saisopa, P. Songsiriritthigul, Y. Rattanachai, A. Dreuw, J. Wenzel, J. Palaudoux, G. Öhrwall, R. Püttner, L. S. Cederbaum, J.-P. Rueff and D. Céolin
    The All-Seeing Eye of Resonant Auger Electron Spectroscopy: A Study on Aqueous Solution Using Tender X-rays
    J. Phys. Chem. Lett., 2018, 9, 4457.

  36. T. Setzer, P. Friederich, V. Meded, W. Wenzel, C. Lennartz and A. Dreuw
    Meltdown! Local Heating by Decaying Excited Host Positive Polarons Triggers Aggregation Quenching in Blue PhOLEDs
    ChemPhysChem, 2018, 19, 2961.

  37. Y. Kozhemyakin, M. Krämer, F. Rominger, A. Dreuw and U. H. F. Bunz
    A Tethered Tolane: Twist the Excited State
    Chem. Eur. J., 2018, 24, 15219.

  38. Y. Becker, E. Unger, M. A. H. Fichte, D. A. Gacek, A. Dreuw, J. Wachtveitl, P. J. Walla and A. Heckel
    A red-shifted two-photon-only caging group for three-dimensional photorelease
    Chem. Sci., 2018, 9, 2797.

  39. A. Zech, N. Ricardi, S. Prager, A. Dreuw and T. A. Wesolowski
    Benchmark of Excitation Energy Shifts from Frozen-Density Embedding Theory: Introduction of a Density-Overlap-Based Applicability Threshold
    J. Chem. Theory Comput., 2018, 14, 4028.

  40. H. Reiss, L. Ji, J. Han, S. Koser, O. Tverskoy, J. Freudenberg, F. Hinkel, M. Moos, A. Friedrich, I. Krummenacher, C. Lambert, H. Braunschweig, A. Dreuw, T. B. Marder and U. H. F. Bunz
    Bromination Improves Tetraazapentacene's Electron Mobilities
    Angew. Chem. Int. Ed., 2018, 57, 9543.

  41. P. Norman and A. Dreuw
    Simulating X-ray Spectroscopies and Calculating Core-Excited States of Molecules
    Chem. Rev., 2018, 118, 7208.

  42. A. Dreuw, T. Sommerfeld, N. Moiseyev and H. Köppel
    Electrons and nuclei in motion: Correlation and dynamics in molecules
    Chem. Phys., 2017, 482, 1.

  43. A. Komainda, D. Lefrancois, A. Dreuw and H. Köppel
    Theoretical study of the initial non-radiative 1 Bu → 2 Ag transition in the fluorescence quenching of s-trans-butadiene: Electronic structure methods and quantum dynamics
    Chem. Phys., 2017, 482, 27.

  44. C. M. Krauter, B. Schimmelpfennig, M. Pernpointner and A. Dreuw
    Algebraic diagrammatic construction for the polarization propagator with spin-orbit coupling
    Chem. Phys., 2017, 482, 286.

  45. C. Slavov, C. Yang, L. Schweighauser, H. A. Wegner, A. Dreuw and J. Wachtveitl
    Ultrafast Excited-State Deactivation Dynamics of Cyclotriazobenzene-A Novel Type of UV-B Absorber
    ChemPhysChem, 2017, 18, 2137.

  46. C. Yang and A. Dreuw
    Evaluation of the restricted virtual space (RVS) approximation in the algebraic-diagrammatic construction scheme for the polarization propagator to speed-up excited-state calculations
    J. Comp. Chem., 2017, 38, 1528.

  47. D. Lefrancois, D. Tuna, T. J. Martinez and A. Dreuw
    The Spin-Flip Variant of the Algebraic-Diagrammatic Construction Yields the Correct Topology of S1/S0 Conical Intersections
    J. Chem. Theory Comput., 2017, 13, 4436.

  48. D. R. Rehn, A. Dreuw and P. Norman
    Resonant Inelastic X-Ray Scattering Amplitudes and Cross Sections in the Algebraic Diagrammatic Construction/Intermediate State Representation (ADC/ISR) Approach
    J. Chem. Theory Comput., 2017, 13, 5552.

  49. F. Plasser, S. A. Mewes, A. Dreuw and L. González
    Detailed Wave Function Analysis for Multireference Methods: Implementation in the Molcas Program Package and Applications to Tetracene
    J. Chem. Theory Comput., 2017, 13, 5343.

  50. H. Gustmann, D. Lefrancois, A. J. Reuss, D. B. Gophane, M. Braun, A. Dreuw, S. T. Sigurdsson and J. Wachtveitl
    Spin the light off: rapid internal conversion into a dark doublet state quenches the fluorescence of an RNA spin label
    Phys. Chem. Chem. Phys., 2017, 19, 26255.

  51. J. G. Osiak, T. Setzer, P. G. Jones, C. Lennartz, A. Dreuw, W. Kowalsky and H.-H. Johannes
    Twist it! The acid-dependent isomerization of homoleptic carbenic iridium (III) complexes
    Chem. Comm., 2017, 53, 3295.

  52. J. Ma, J.-M. Mewes, K. T. Harris, T. M. Dore, D. L. Phillips and A. Dreuw
    Unravelling the early photochemical behavior of (8-substituted-7-hydroxyquinolinyl)methyl acetates through electronic structure theory and ultrafast transient absorption spectroscopy
    Phys. Chem. Chem. Phys., 2017, 19, 1089.

  53. J.-M. Mewes, J. M. Herbert and A. Dreuw
    On the accuracy of the general, state-specific polarizable-continuum model for the description of correlated ground- and excited states in solution
    Phys. Chem. Chem. Phys., 2017, 19, 1644.

  54. K. Baumgärtner, T. Kirschbaum, F. Krutzek, A. Dreuw, F. Rominger and M. Mastalerz
    K-Region-Extended [c]-Heteroannulated Pyrenes
    Chem. Eur. J., 2017, 23, 17817.

  55. L. Ji, A. Friedrich, I. Krummenacher, A. Eichhorn, H. Braunschweig, M. Moos, S. Hahn, F. L. Geyer, O. Tverskoy, J. Han, C. Lambert, A. Dreuw, T. B. Marder and U. H. F. Bunz
    Preparation, Properties and Structures of the Radical Andions and Dianions of Azapentacenes
    J. Am. Chem. Soc., 2017, 139, 15968.

  56. M. Krämer, U. H. F. Bunz and A. Dreuw
    Comprehensive Look at the Photochemistry of Tolane
    J. Phys. Chem. A, 2017, 121, 946.

  57. M. Scheurer, D. Brisker-Klaiman and A. Dreuw
    Molecular Mechanism of Flavin Photoprotection by Archaeal Dodecin: Photoinduced Electron Transfer and Mg2+-Promoted Proton Transfer
    J. Phys. Chem. B, 2017, 121, 10457.

  58. M. V. Bohnwagner and A. Dreuw
    Regular Fluorescence of 4-Fluoro-N,N-dimethylaniline: No Charge Transfer and No Twisting
    J. Phys. Chem. A, 2017, 121, 5834.

  59. M. V. Bohnwagner, I. Burghardt and A. Dreuw
    Regular and red-shifted fluorescence of the donor-acceptor compound 5-(1H-pyrrole-1-yl)thiophenecarbonitrile (TCN) is efficiently quenched by internal modes of thiophene
    Phys. Chem. Chem. Phys., 2017, 19, 13954.

  60. S. A. Mewes, F. Plasser and A. Dreuw
    Universal Exciton Size in Organic Polymers is Determined by Nonlocal Orbital Exchange in Time-Dependent Density Functional Theory
    J. Phys. Chem. Lett., 2017, 8, 1205.

  61. S. Faraji and A. Dreuw
    Insights into Light-driven DNA Repair by Photolyases: Challenges and Opportunities for Electronic Structure Theory
    Photochem. Photobiol., 2017, 93, 37.

  62. S. Hahn, S. Koser, M. Hodecker, O. Tverskoy, F. Rominger, A. Dreuw and U. H. F. Bunz
    Alkyne-Substituted N-Heterophenes
    Chem. Eur. J., 2017, 23, 8148.

  63. S. Kirschner, J.-M. Mewes, M. Bolte, H.-W. Lerner, A. Dreuw and M. Wagner
    How Boron Doping Shapes the Optoelectronic Properties of Canonical and Phenylene-Containing Oligoacenes: A Combined Experimental and Theoretical Investigation
    Chem. Eur. J., 2017, 23, 5104.

  64. S. Prager, A. Zech, T. A. Wesolowski and A. Dreuw
    Implementation and Application of the Frozen Density Embeddding Theory with the Algebraic Diagrammatic Construction Scheme for the Polarization Propagator up to Third Order
    J. Chem. Theory Comput., 2017, 13, 4711.

  65. T. Fransson, D. R. Rehn, A. Dreuw and P. Norman
    Static polarizabilities and C6 dispersion coefficients using the algebraic-diagrammatic construction scheme for the complex polarization propagator
    J. Chem. Phys., 2017, 146, 094301.

  66. T. Setzer, C. Lennartz and A. Dreuw
    A theoretical study on the mechanistic highlights behind the Brønsted-acid dependent mer-fac isomerization of homoleptic carbenic iridium complexes for PhOLEDs
    Dalton Transactions, 2017, 46, 7194.

  67. T. Stauch and A. Dreuw
    Force-induced retro-click reaction of triazoles competes with adjacent single-bond rupture
    Chem. Sci., 2017, 8, 5567.

  68. T. Stauch and A. Dreuw
    Quantum Chemical Strain Analysis for Mechanochemical Processes
    Acc. Chem. Res., 2017, 50, 1047.

  69. J. Wenzel and A. Dreuw
    Physical properties, exciton analysis and visualization of core-excited states: an intermediate state representation approach
    J. Chem. Theory Comput., 2016, 12, 1314-1330.

  70. S. Faraji, D. Zhong and A. Dreuw
    Characterization of the intermediate in and identification of the repair mechanism of (6-4) photolesions by photolyases
    Angew. Chem. Int. Ed., 2016, 55, 5175.

  71. T. Stauch, J. F. Scholtes and A. Dreuw
    Rational Design of Improved Dienophiles for in vivo Tetrazine-trans-Cyclooctene Ligation
    Chem. Phys. Lett., 2016, 654, 6.

  72. B. Kohl, M. V. Bohnwagner, F. Rominger, H. Wadepohl, A. Dreuw and M. Mastalerz
    Attractive Dispersion Interactions Versus Steric Repulsion of tert-Butyl groups in the Crystal Packing of a D3h-Symmetric Tris(quinoxalinophenanthrophenazine)
    Chem. Eur. J., 2016, 22, 646.

  73. C. Slavov, C. Yang, L. Schweighauser, C. Boumrifak, A. Dreuw, H. Wegner and J. Wachtveitl
    Connectivity matters - Ultrafast isomerization dynamics of bisazobenzenes
    Phys. Chem. Chem. Phys., 2016, 18, 14795.

  74. C. Slavov, C. Yang, L. Schweighauser, C. Boumrifak, H. A. Wegner, A. Dreuw and J. Wachtveitl
    Ultrafast Isomerization Dynamics of Bisazobenzenes
    International Conference on Ultrafast Phenomena, 2016, OSA Technical Digest (online), UTh3B.3.

  75. D. Dova, L. Viglianti, P. R. Mussini, A. Dreuw, S. Prager, A. Voituriez, E. Licandro and S. Cauteruccio
    Tetrathia[7]helicene phosphorus derivatives: experimental and theoretical investigations of electronic properties, and preliminary application as organocatalysts
    Asian J. Org. Chem., 2016, 5, 537.

  76. D. Lefrancois, D. R. Rehn and A. Dreuw
    Accurate adiabatic singlet-triplet gaps in atoms and molecules employing the third-order spin-flip algebraic diagrammatic construction scheme for the polarization propagator
    J. Chem. Phys., 2016, 145, 084102.

  77. K. Baumgärtner, A. L. Meza Chincha, A. Dreuw, F. Rominger and M. Mastalerz
    A Conformationally Stable Contorted Hexabenzoovalene
    Angew. Chem. Int. Ed., 2016, 128, 15823.

  78. K. Fletcher, U. H. F. Bunz and A. Dreuw
    Fluorescence Quenching of Benzaldehyde in Water by Hydrogen Atom Abstraction
    ChemPhysChem, 2016, 17, 2650.

  79. K. Meyer, Z. Liu, N. Müller,J.-M. Mewes, A. Dreuw, T. Buckup, M. Motzkus and T. Pfeifer
    Excited-State Phase Control In Strong Laser Fields: From Fundamental To Complex Systems
    in International Conference on Ultrafast Phenomena, 2016, OSA Technical Digest (online), UF2A.4.

  80. L. Ji, M. Haehnel, I. Krummenacher, P. Biegger, F. L. Geyer, O. Tverskoy, M. Schaffroth, J. Han, A. Dreuw, T. B. Marder and U. H. F. Bunz
    The Radical Anion and Dianion of Tetraazapentacene
    Angew. Chem. Int. Ed., 2016, 55, 10498.

  81. M. Hodecker, M. Biczysko, A. Dreuw and V. Barone
    Simulation of Vacuum UV Absorption and Electronic Circular Dichroism Spectra of Methyl Oxirane: the Role of Vibrational Effects
    J. Chem. Theory Comput., 2016, 12, 2820.

  82. N. Schmidt, J. Wenzel, A. Dreuw, R. H. Fink and W. Hieringer
    Matrix effects in the C 1s photoabsorption spectra of condensed naphthalene
    J. Chem. Phys., 2016, 145, 234307.

  83. S. A. Mewes, J.-M. Mewes, A. Dreuw and F. Plasser
    Excitons in poly (para phenylene vinylene): a quantum-chemical perspective based on high-level ab initio calculations
    Phys. Chem. Chem. Phys., 2016, 18, 2548.

  84. S. Knippenberg, R. L. Gieseking, D. R. Rehn, S. Mukhopadhyay, A. Dreuw and J.-L. Brédas
    Benchmarking Post-Hartree-Fock Methods To Describe the Nonlinear Optical Properties of Polymethines: An Investigation of the Accuracy of Algebraic Diagrammatic Construction (ADC) Approaches
    J. Chem. Theory Comput., 2016, 12, 5465.

  85. S. Prager, A. Zech, F. Aquilante, A. Dreuw and T. Wesolowski
    First Time Combination of Frozen Density Embedding Theory with the Algebraic Diagrammatic Construction Scheme for the Polarization Propagator of Second Order
    J. Chem. Phys., 2016, 144, 204103.

  86. T. Miteva, J. Wenzel, S. Klaiman, A. Dreuw and K. Gokhberg
    X-Ray absorption spectra of microsolvated metal cations
    Phys. Chem. Chem. Phys., 2016, 18, 16671.

  87. T. Stauch and A. Dreuw
    Advances in Quantum Mechanochemistry: Electronic Structure Methods and Force Analysis
    Chem. Rev., 2016, 116, 14137.

  88. T. Stauch and A. Dreuw
    Knots choke off polymers upon stretching
    Angew. Chem. Int. Ed., 2016, 55, 811.

  89. T. Stauch and A. Dreuw
    Predicting the Efficiency of Photoswitches Using Force Analysis
    J. Phys. Chem. Lett., 2016, 7, 1298.

  90. T. Stauch and A. Dreuw
    Response to Comment on T. Stauch, A. Dreuw, "Stiff-stilbene photoswitch ruptures bonds not by pulling but by local heating", Phys. Chem. Chem. Phys., 2016, 18, 15848
    Phys. Chem. Chem. Phys., 2016, 18, 26994.

  91. T. Stauch and A. Dreuw
    Stiff-stilbene photoswitch ruptures bonds not by pulling but by local heating
    Phys. Chem. Chem. Phys., 2016, 18, 15848.

  92. T. Stauch, B. Günther and A. Dreuw
    Can Strained Hydrocarbons Be "Forced" To Be Stable?
    J. Phys. Chem. A, 2016, 120, 7198.

  93. T. Stauch, M. T. Hoffmann and A. Deruw
    Spectroscopic Monitoring of Mechanical Forces During Protein Folding Using Molecular Force Probes
    ChemPhysChem, 2016, 17, 1486.

  94. A. Dreuw and M. Wormit
    The algebraic diagrammatic construction scheme for the polarization propagator for the calculation of excited states
    WIREs Comput. Mol. Sci., 2015, 5, 82.

  95. D. Brisker-Klaiman and A. Dreuw
    Explaining level inversion of the La and Lb states of indole and indole derivatives in polar solvents
    ChemPhysChem, 2015, 16, 1695.

  96. D. Dova, S. Cauteruccio, S. Prager, A. Dreuw, C. Graiff and E. Licandro
    Chiral Thiahelicene-based Alkyl Phosphine-borane Complexes: Synthesis, X-ray Characterization, Theoretical and Experimental Investigations of Optical Properties
    J. Org. Chem., 2015, 80, 3921.

  97. D. Lefrancois, M. Wormit and A. Dreuw
    Adapting algebraic diagrammatic construction schemes for the polarization propagator to problems with multi-reference electronic ground states exploiting the spin-flip ansatz
    J. Chem. Phys., 2015, 143, 124107.

  98. D. M. P. Holland, E. A. Seddon, A. B. Trofimov, E. V. Gromov, M. Wormit, A. Dreuw, T. Korona, N. de Oliveira, L. E. Archer and D. Joyeux
    A study of the excited electronic states of normal and fully deuterated furan by photoabsorption spectroscopy and high-level ab initio calculations
    J. Mol. Struc., 2015, 325, 184.

  99. F. Plasser and A. Dreuw
    High-level ab-initio computations of the absorption spectra of organic iridium complexes
    J. Phys. Chem. A, 2015, 119, 1023.

  100. F. Plasser, B. Thomitzni, S. Bäppler, J. Wenzel, D. R. Rehn, M. Wormit and A. Dreuw
    Statistical Analysis of Electronic Excitation Processes: Spatial Location, Compactness, and Electron-Hole Correlation
    J. Comp. Chem., 2015, 36, 1609.

  101. I. Powis, D. M. P. Holland, E. Antonsson, M. Patanen, C. Nicolas, C. Miron, M. Schneider, D. Yu Soshnikov, A. Dreuw and A. B. Trofimov
    The influence of the bromine atom Cooper minimum on the photoelectron angular distributions and branching ratios of the four outermost bands of bromobenzene
    J. Chem. Phys., 2015, 143, 144304.

  102. J. Wenzel, A. Holzer, M. Wormit and A. Dreuw
    Analysis and comparison of CVS-ADC approaches up to third order for the calculation of core-excited states
    J. Chem. Phys., 2015, 142, 214104.

  103. J.-M. Mewes, Z.-Q. You, M. Wormit, T. Kriesche, J. M. Herbert and A. Dreuw
    Experimental Benchmark Data and Systematic Evaluation of Two a Posteriori, Polarizable-Continuum Corrections for Vertical Excitation Energies in Solution
    J. Phys. Chem. A, 2015, 119, 5446.

  104. K. M. Schelkle, S. Becht, S. Faraji, M. Petzoldt, K. Müllen, T. Buckup, A. Dreuw, M. Motzkus and M. Hamburger
    Emission Turn-On and Solubility Turn-Off in Conjugated Polymers: One- and Two-Photon-Induced Removal of Fluorescence-Quenching Solubilizing Groups
    Macromol. Rapid Commun., 2015, 36, 31.

  105. M Schneider, D Yu Soshnikov, DMP Holland, I Powis, E Antonsson, M Patanen, C Nicolas, C Miron, M Wormit, A Dreuw, AB Trofimov
    A fresh look at the photoelectron spectrum of bromobenzene: A third-order non-Dyson electron propagator study
    J. Chem. Phys., 2015, 143, 144103.

  106. S. Knippenberg, M. V. Bohnwagner, P. H. P. Harbach and A. Dreuw
    Strong electronic coupling dominates the absorption and fluorescence spectra of covalently bound BisBODIPYs
    J. Phys. Chem. A, 2015, 119, 1323.

  107. Y. Shao, D. R. Rehn, P. H. P. Harbach, C. M. Krauter, J. Wenzel, M. Wormit, A. Dreuw et al.
    Advances in molecular quantum chemistry contained in the Q-Chem 4 program package
    Mol. Phys., 2015, 113, 184.

  108. C. M. Krauter, S. Bernadotte, C. R. Jacob, M. Pernpointner and A. Dreuw
    Identification of Plasmons in Molecules with Scaled Ab Initio Approaches
    J. Phys. Chem. C, 2015, 119, 24564.

  109. D. Tuna, D. Lefrancois, L. Wolanski, S. Gozem, I. Schapiro, T. Andruniów, A. Dreuw and M. Olivucci
    Assessment of Approximate Coupled-Cluster and Algebraic-Diagrammatic-Construction Methods for Ground-and Excited-State Reaction Paths and the Conical-Intersection Seam of a Retinal-Chromophore Model
    J. Chem. Theory Comput., 2015, 11, 5758.

  110. K. Meyer, Z. Liu, N. Müller, J.-M. Mewes, A. Dreuw, T. Buckup, M. Motzkus and T. Pfeifer
    Signatures and control of strong-field dynamics in a complex system
    Proc. Natl. Acad. Sci. USA, 2015, 112, 15613.

  111. M. V. Bohnwagner, I. Burghardt and A. Dreuw
    Solvent Polarity Tunes the Barrier Height for Twisted Intramolecular Charge Transfer in N-Pyrrolobenzonitrile (PBN)
    J. Phys. Chem. A, 2015, 120, 14.

  112. S. A. Mewes, F. Plasser and A. Dreuw
    Exciton analysis in time-dependent density functional theory: How functionals shape excited-state characters
    J. Chem. Phys., 2015, 143, 171101.

  113. T. Stauch and A. Dreuw
    On the use of different coordinate systems in mechanochemical force analyses
    J. Chem. Phys., 2015, 143, 074118.

  114. Z. Q. You, J.-M. Mewes, A. Dreuw, J. M. Herbert
    Comparison of the Marcus and Pekar partitions in the context of non-equilibrium, polarizable-continuum solvation models
    J. Chem. Phys., 2015, 143, 204104.

  115. A. Dreuw, G. J. O. Beran and J. Neugebauer
    Calculation of Complex Bio- and Organic Systems: From Ground-State Reactivity and Spectroscopy to Excited-State Dynamics
    ChemPhysChem, 2014, 15, 3139.

  116. C. M. Krauter, J. Schirmer, C. R. Jacob, M. Pernpointner and A. Dreuw
    Plasmons in Molecules: Microscopic Characterization Based on Orbital Transitions and Momentum Conservation
    J. Chem. Phys., 2014, 141, 104101.

  117. F. Plasser, M. Wormit and A. Dreuw
    New tools for the systematic analysis and visualization of electronic excitations. Part I: Formalism
    J. Chem. Phys., 2014, 141, 024106.

  118. F. Plasser, S. A. Bäppler, M. Wormit and A. Dreuw
    New tools for the systematic analysis and visualization of electronic excitations. Part II: Applications
    J. Chem. Phys., 2014, 141, 024107.

  119. J. Kohl-Landgraf, F. Buhr, D. Lefrancois, J.-M. Mewes, H. Schwalbe, A. Dreuw and J. Wachtveitl
    Mechanism of the Photoinduced Uncaging Reaction of Puromycin Protected by a 6-Nitroveratryloxycarbonyl Group
    J. Am. Chem. Soc., 2014, 136, 3430.

  120. J. Kumpf, J. Freudenberg, K. Fletcher, A. Dreuw and U. H. F. Bunz
    Detection of Amines with Extended Distyrylbenzenes by Strip Assays
    J. Org. Chem., 2014, 79, 6634.

  121. J. Wenzel, M. Wormit and A. Dreuw
    Calculating X-ray absorption spectra of open-shell molecules with the unrestricted algebraic-diagrammatic construction scheme for the polarization propagator
    J. Chem. Theory Comput., 2014, 10, 4583.

  122. J. Wenzel, M. Wormit and A. Dreuw
    Calculating core-level excitations and X-ray absorption spectra of large and medium sized closed-shell molecules with the algebraic-diagrammatic construction scheme for the polarization propagator
    J. Comp. Chem., 2014, 35, 1900.

  123. J.-M. Mewes, V. Jovanović, C. Marian and A. Dreuw
    On the molecular mechanism of non-radiative decay in nitrobenzene and the unforseen challenges this simple molecule holds for electronic structure theory
    Phys. Chem. Chem. Phys., 2014, 16, 12393.

  124. K. Fletcher, A. Dreuw and S. Faraji
    Potential energy surfaces and approximate kinetic model for the excited state dynamics of Pigment Yellow 101
    Comput. Theor. Chem., 2014, 1040-1041, 177.

  125. M. Wormit, D. R. Rehn, P. H. P. Harbach, J. Wenzel, C. M. Krauter, E. Epifanovsky and A. Dreuw
    Investigating Excited Electronic States using the Algebraic Diagrammatic Construction (ADC) Approach of the Polarisation Propagator
    Mol. Phys., 2014, 112, 774.

  126. P. H. P. Harbach, M. Wormit and A. Dreuw
    The third-order algebraic diagrammatic construction scheme ADC(3) of the polarization propagator for closed-shell molecules: efficient implementation and benchmarking
    J. Chem. Phys., 2014, 141, 064113.

  127. S. Bäppler, F. Plasser, M. Wormit and A. Dreuw
    Exciton analysis of many-body wave functions: Bridging the gap between the quasiparticle and molecular orbital pictures
    Phys. Rev. A, 2014, 90, 052521.

  128. S. Faraji and A. Dreuw
    Physicochemical mechanism of the light-driven DNA repair by (6-4) photolyases
    Ann. Rev. Phys. Chem., 2014, 64.

  129. S. Menning, M. Krämer A. Duckworth, F. Rominger, A. Beeby, A. Dreuw and U. H. F. Bunz
    Bridged Tolanes: A Twisted Tale
    J. Org. Chem., 2014, 79, 6571.

  130. S. Prager, I. Burghardt and A. Dreuw
    Ultrafast C(Spiro)-O Dissociation via a Conical Intersection Drives Spiropyran to Merocyanine Photoswitching
    J. Phys. Chem. A, 2014, 118, 1339.

  131. T. Stauch and A. Dreuw
    A quantitative quantum-chemical analysis tool for the distribution of mechanical force in molecules
    J. Chem. Phys., 2014, 140, 134107.

  132. T. Stauch and A. Dreuw
    Force-Spectrum Relations for Molecular Optical Force Probes
    Angew. Chem. Int. Ed., 2014, 53, 2759.

  133. A. Dreuw and S. Faraji
    A quantum chemical perspective on (6-4) photolesion repair by photolyases
    Phys. Chem. Chem. Phys., 2013, 15, 19957.

  134. C. Krauter, M. Pernpointner and A. Dreuw
    Application of the scaled-opposite-spin approximation to algebraic diagrammatic construction schemes of second order
    J. Chem. Phys., 2013, 138, 044107.

  135. E. Epifanovsky, M. Wormit, T. Kuś, A. Landau, D. Zuev, K. Khistyaev, P. Manohar, I. Kaliman, A. Dreuw and A. I. Krylov
    New implementation of high-level correlated methods using a general block-tensor library for high-performance electronic structure calculations
    J. Comp. Chem., 2013, 34, 2293.

  136. H. Staudt, M. Hoesl, A. Dreuw, S. Serdjukow, D. Oesterhelt, D. Budisa, J. Wachtveitl and M. Grininger
    Directed Manipulation of a Flavoprotein Photocycle
    Angew. Chem. Int. Ed., 2013, 52, 8463.

  137. J. Freudenberg, J. Kumpf, V. Schäfer, E. Sauter, S. J. Wörner, K. Brödner, A. Dreuw and U. H. F. Bunz
    Water-Soluble Cruciforms and Distyrylbenzenes: Synthesis, Characterization, and pH-Dependent Amine-Sensing Properties
    J. Org. Chem., 2013, 78, 4949.

  138. J. Wenzel, A. Dreuw and I. Burghardt
    Charge and Energy Transfer in a Bithiophene Perylenediimide Based Donor-Acceptor-Donor System for Use in Organic Photovoltaics
    Phys. Chem. Chem. Phys., 2013, 15, 11704.

  139. J.-M. Mewes and A. Dreuw
    On the role of singlet versus triplet excited states in the uncaging of ortho-nitrobenzyl caged compounds
    Phys. Chem. Chem. Phys., 2013, 15, 6691.

  140. P. García-Fernández, L. Andjelković, M. Zlatar, M. Gruden-Pavlović and A. Dreuw
    A simple monomer-based model-Hamiltonian approach to combine excitonic coupling and Jahn-Teller theory
    J. Chem. Phys., 2013, 139, 174101.

  141. P. H. P. Harbach, M. Schneider, S. Faraji and A. Dreuw
    Intermolecular Coulombic Decay in Biology: the Initial Electron Detachment from FADH- in DNA photolyases
    J. Phys. Chem. Lett., 2013, 4, 943.

  142. S. Cauteruccio, A. Loos, A. Bossi, M. C. Blanco Jaimes, D. Dova, F. Rominger, S. Prager, A. Dreuw, E. Licandro and A. S. K. Hashmi
    Gold(I) Complexes of Tetrathiaheterohelicene Phosphanes
    Inorg. Chem., 2013, 52, 7995.

  143. S. Faraji, G. Groenhof and A. Dreuw
    A combined QM/MM investigation on the light-driven electron-induced repair of the (6-4) thymine dimer catalyzed by DNA photolyase
    J. Phys. Chem. B, 2013, 117, 10071.

  144. S. Faraji, L. Wirz and A. Dreuw
    Quantum chemical study of the enzymatic repair of T(6-4)C/C(6-4)T UV-photolesions by DNA photolyases
    ChemPhysChem, 2013, 14, 2817.

  145. S. Menning, M. Krämer, B. A. Coombs, F. Rominger, A. Beeb, A. Dreuw and U. H. F. Bunz
    Twisted Tethered Tolanes: Unanticipated Long-Lived Phosphorescence at 77 K
    J. Am. Chem. Soc., 2013, 135, 2160.

  146. A. Dreuw, M. A. Polkehn, R. Binder, A. Heckel and S. Knippenberg
    Computational design of improved two-photon active caging compounds based on nitrodibenzofuran
    J. Comp. Chem., 2012, 33, 1797.

  147. A. L. Lieblein, M. Krämer, A. Dreuw, B. Fürtig and H. Schwalbe
    The nature of hydrogen bonds in C··H+··C DNA base pairs
    Angew. Chem. Int. Ed., 2012, 51, 4067.

  148. J.-M. Mewes, E. Pepler, J. Wachtveitl and A. Dreuw
    Combined Theoretical and Experimental Investigation of the Photodecarboxylation of Nitrophenylacetates and Its Implications for the Design of Improved ortho-Nitrobenzylic Caging Groups
    J. Phys. Chem. A, 2012, 116, 11846.

  149. M. N. Gard, A. J. Zuchero, G. Kuzmanich, C. Oelsner, D. Guldi, A. Dreuw, U. H. F. Bunz and M. A. Garcia-Garibay
    Cruciforms' polarized emission confirms disjoint molecular orbitals and excited states
    Org. Lett., 2012, 14, 1000.

  150. S. Faraji and A. Dreuw
    Proton-transfer steered mechanism of photolesion repair by (6-4)-photolyases
    J. Phys. Chem. Lett., 2012, 3, 227.

  151. S. Knippenberg, D. R. Rehn, M. Wormit, J. H. Starcke, I. L. Rusakova, A. B. Trofimov and A. Dreuw
    Calculations of nonlinear response properties using intermediate state representation and algebraic-diagrammatic construction polarization propagator approach: Two-photon absorption spectra
    J. Chem. Phys., 2012, 136, 064107.

  152. S. Knippenberg, M. Schneider, P. Mangal and A. Dreuw
    The Molecular Mechanism of Photochromism in Photo-Enolizable Quinoline and Napthyridine Derivatives
    J. Phys. Chem. A, 2012, 116, 12321.

  153. J.-M. Mewes, K. Neumann, M.-K. Verhoefen, G. Wille, J. Wachtveitl and A. Dreuw
    Molecular mechanism of uncaging CO2 from nitrophenylacetate provides general guidelines for improved ortho-nitrobenzyl cages
    Chem. Phys. Chem., 2011, 12, 2077.

  154. K. Neumann, M.-K. Verhoefen, J.-M. Mewes, A. Dreuw and J. Wachtveitl
    Investigating the CO2 uncaging mechanism of nitrophenylacetates by means of fs-IR spectroscopy and quantum chemical calculations
    Phys. Chem. Chem. Phys., 2011, 13, 17367.

  155. M. Kunitski, S. Knippenberg, A. Dreuw and B. Brutschy
    The conformational stability of gaseous 1-butene studied by femtosecond nonlinear spectroscopy and ab initio calculations
    Vibrational Spectroscopy, 2011, 56, 13.

  156. P. H. P. Harbach and A. Dreuw
    The art of choosing the right quantum chemical excited-state method for large molecular systems
    in Modeling of Molecular Properties, P. Comba (Ed.), Wiley-VCH,Weinheim, 2011, p. 29-47.

  157. S. Knippenberg, M. Kunitski and A. Dreuw
    Large amplitude motions in cyclopentene and 1-butene: quantum chemical insights into the ground- and excited state potential energy surfaces
    Z. Phys. Chem., 2011, 225, 525.

  158. S. Knippenberg, P. Eisenbrandt, L. Šištík, P. Slavíček and A. Dreuw
    Simulation of photo-electron spectra using the reflection principle in combination with unrestricted excitation ADC(2) to assess the accuracy of excited state calculations
    Chem. Phys. Chem., 2011, 12, 3180.

  159. W. Liu, V. Settels, P. H. P. Harbach, A. Dreuw, R. F. Fink and B. Engels
    Assessment of TD-DFT and TD-HF based approaches for the prediction of exciton coupling parameters, potential energy curves and electronic characters of electronically excited aggregates
    J. Comp. Chem., 2011, 32, 1971.

  160. A. D. Dutoi, M. Wormit, J. H. Starcke, A. Dreuw and L. S. Cederbaum
    Tracing molecular electronic excitation dynamics in real time and space
    J. Chem. Phys., 2010, 132, 144302.

  161. A. Dreuw, J. H. Starcke and J. Wachtveitl
    Excited state properties of the astaxanthin radical cation: a quantum chemical study
    Chem. Phys., 2010, 373, 2.

  162. A. Dreuw, J. Plötner, M. Wormit, M. Head-Gordon and A. D. Dutoi
    An additive long-range potential to correct for the charge-transfer failure of time-dependent density functional theory
    Z. Phys. Chem., 2010, 224, 311.

  163. F. Liu, Z. Gan, Y. Shao, C. Hsu, A. Dreuw, M. Head-Gordon, B. T. Miller, B. R. Brooks, J.-G. Yua, T. R. Furlani and J. Kong
    A parallel implementation of the analytic nuclear gradient for time-dependent density functional theory within the Tamm-Dancoff approximation
    Mol. Phys., 2010, 108, 2791.

  164. J. Plötner, D. J. Tozer and A. Dreuw
    The dependence of excited state potential energy surfaces on the spatial overlap of the Kohn-Sham orbitals and the amount of non-local Hartree-Fock exchange in time-dependent density functional theory
    J. Chem. Theory Comput., 2010, 6, 2315.

  165. M. Kunitski, S. Knippenberg, M. Gelin, C.Riehn, A. Dreuw and B. Brutschy
    Ring-puckering motion in cyclopentene studied by time-resolved rotational coherence spectroscopy and ab initio calculations
    Phys. Chem. Chem. Phys., 2010, 12, 8190.

  166. M. Wormit, P. H. P. Harbach, J.-M. Mewes and A. Dreuw
    Quantum chemical excited state calculations on pigment complexes require thorough geometry re-optimizaion of experimental crystal structures
    Theo. Chem. Acc., 2010, 125, 419.

  167. P. H. P. Harbach and A. Dreuw
    A fresh look at excitonically coupled dimers from a Jahn-Teller perspective
    Chem. Phys., 2010, 377, 78.

  168. P. H. P. Harbach, J. Borowka, M.-V. Bohnwagner and A. Dreuw
    DNA (6-4) photolesion repair occurs in the electronic ground state of the TT dinucleotide dimer radical anion
    J. Phys. Chem. Lett., 2010, 1, 2556.

  169. S. Amarie, U. Förster, N. Gildenhoff, A. Dreuw and J. Wachtveitl
    Excited state dynamics of the astaxanthin radical cation
    Chem. Phys., 2010, 373, 8.

  170. S. Knippenberg, J.-H. Starcke, M. Wormit and A. Dreuw
    The low-lying excited states of neutral polyacenes and their radical cations: a quantum chemical study employing the algebraic diagrammatic construction scheme of second order
    Mol. Phys., 2010, 108, 2801.

  171. Y. Nosenko, M. Kunitski, C. Riehn, P. H. P. Harbach, A. Dreuw and B. Brutschy
    Structure of adenine monohydrates by femtosecond multiphoton ionization detected IR spectroscopy and quantum chemical calculations
    Phys. Chem. Chem. Phys., 2010, 12, 863.

  172. A. I. Kuleff and A. Dreuw
    Theoretical description of charge migration with a single Slater-determinant and beyond
    J. Chem. Phys., 2009, 130, 034102.

  173. J. H. Starcke, M. Wormit and A. Dreuw
    Nature of the low-lying excited states of neutral polyenyl radicals and carotenoid radical cations
    J. Chem. Phys., 2009, 131, 144311.

  174. J. H. Starcke, M. Wormit and A. Dreuw
    Unrestricted algebraic diagrammatic construction scheme of second order (UADC(2)) for the calculation of excited states of medium-sized molecules
    J. Chem. Phys., 2009, 130, 024104.

  175. J. Plötner and A. Dreuw
    Molecular Mechanism of the Z/E photo-isomerization of hemithioindigo hemistilbene
    J. Phys. Chem. A, 2009, 113, 11882.

  176. M. Wormit, P. H. P. Harbach, J.-M. Mewes, S. Amarie, J. Wachtveitl and A. Dreuw
    Excitation energy and electron transfer in light harvesting complexes - a theoretical perspective
    BBA Bioenergetics, 2009, 1787, 738.

  177. M. Zakharov, A. Masunov and A. Dreuw
    Water deficient environment accelerates proton exchange: acetone-water reaction catalyzed by Calix[4]hydroquinone nanotubes
    J. Phys. Chem. C, 2009, 113, 10395.

  178. M. Zakharov, O. Krauss, Y. Nosenko, B. Brutschy and A. Dreuw
    Specific microsolvation triggers dissociation-mediated TICT formation in the gas phase
    J. Am. Chem. Soc., 2009, 131, 461.

  179. S. Amarie, T. Barros, L. Wilk, W. Kühlbrandt, A. Dreuw and J. Wachtveitl
    Properties of zeaxanthin and its radical cation in minor light harvesting complexes CP24, CP26 and CP29
    BBA Bioenergetics, 2009, 1787, 747.

  180. S. Amarie, T. Barros, W. Kühlbrandt, A. Dreuw and J. Wachtveitl
    Two Photon Two Color Generation of Zeaxanthin Radical Cation in CP29 Light Harvesting Complex
    in: Ultrafast Phenomena XVI, (E. Riedle, R. Schoenlein eds.), Springer, Berlin / Heidelberg / New York, 2009, 553.

  181. T. Barros, A. Royant, J. Standfuss, A. Dreuw and W. Kühlbrandt
    Crystal structure of plant light-harvesting complex shows the active, energy-transmitting state
    EMBO Journal, 2009, 28, 298.

  182. A. Dreuw and J. Schirmer
    Reply to "Comment on 'Critique of the foundations of time-dependent density functional theory' "
    Phys. Rev. A, 2008, 78, 056502.

  183. A. Dreuw and M. Wormit
    Simple replacement of violaxanthin by zeaxanthin in LHC-II does not invoke chlorophyll fluorescence quenching
    J. Inorg. Biochem., 2008, 102, 458.

  184. M. Zakharov, A. Masunov and A. Dreuw
    Catalytic role of Calix[4]hydroquinone in acetone-water proton exchange: a quantum chemical study of proton transfer via keto-enol tautomerism
    J. Phys. Chem. A, 2008, 112, 10405.

  185. S. Amarie, K. Afrete, J. H. Starcke, A. Dreuw and J. Wachtveitl
    Identification of a new low-lying excited state in carotenoid radical cations
    J. Phys. Chem. B, 2008, 112, 14011.

  186. J. Plötner and A. Dreuw
    Pigment Yellow 101: a showcase for photo-initiated processes in medium-sized molecules
    Chem. Phys., 2008, 347, 472.

  187. A. Dreuw
    Zeitabhängige Dichtefunktionaltheorie
    Nachrichten aus der Chemie, 2007, 55, 313.

  188. J. Schirmer and A. Dreuw
    Critique of the foundations of time-dependent density-functional theory
    Phys. Rev. A, 2007, 75, 022513.

  189. L. Lorenz, V. Matylitsky, J. Plötner, A. Dreuw and J. Wachtveitl
    Ultrafast photoinduced dynamics of Pigment Yellow 101: fluorescence, excited state intramolecular proton transfer and isomerization
    J. Phys. Chem. A, 2007, 111, 10891.

  190. M. Wormit and A. Dreuw
    Quantum chemical insights in energy dissipation and radical cation formation in light harvesting complexes
    Phys. Chem. Chem. Phys., 2007, 9, 2917.

  191. S. Amarie, J. Standfuss, T. Barros, W. Kühlbrandt, A. Dreuw and J. Wachtveitl
    Carotenoid Radical Cations as a Probe for the Molecular Mechanism of Non-Photochemical Quenching in Oxygenic Photosynthesis
    J. Phys. Chem. B, 2007, 111, 3481.

  192. S. Amarie, T. Barros, J. Standfuss, A. Dreuw, W. Kühlbrandt and J. Wachtveitl
    Molecular Basis of Nonphotochemical Quenching; The Role of the Major Light Harvesting Complex II
    in: Ultrafast Phenomena XV, (Corkum, P., Jonas,D., Miller, R.J.D., Weiner, A.M. eds.), Springer, Berlin / Heidelberg / New York, 2007, 501.

  193. A. Dreuw
    Chlorophyll fluorescence quenching in light harvesting complexes
    J. Porphyrins Phthalocyanines, 2006, 10, 203.

  194. A. Dreuw
    Electronic and Structural Properties of Ben-1On2- (n = 3-6), MgBe2O42- and CuBe2O42-
    Chem. Phys. Lett., 2006, 419, 385.

  195. A. Dreuw
    Influence of Geometry Relaxation on the Energies of the S1 and S2 States of Violaxanthin, Zeaxanthin and Lutein
    J. Phys. Chem. A, 2006, 110, 4592.

  196. A. Dreuw
    Quantum Chemical Methods for the Investigation of Photo-Initiated Processes in Biological Systems: Theory and Applications
    ChemPhysChem, 2006, 7, 2259.

  197. A. Dreuw and M. Head-Gordon
    Comment on: 'Failure of time-dependent density functional methods for excitations in spatially separated systems' by Wolfgang Hieringer and Andreas Görling
    Chem. Phys. Lett., 2006, 426, 231.

  198. J. H. Starcke, M. Wormit, J. Schirmer and A. Dreuw
    How much double excitation character do the lowest excited states of linear polyenes have?
    Chem. Phys., 2006, 329, 39.

  199. J. Plötner and A. Dreuw
    Solid-state fluorescence of Pigment Yellow 101 and derivatives: a conserved property of the individual molecules
    Phys. Chem. Chem. Phys., 2006, 8, 1197.

  200. M. Wormit and A. Dreuw
    Carotenoid radical cation formation in LH2 of purple bacteria - a quantum chemical study
    J. Phys. Chem. B, 2006, 110, 24200.

  201. Y. Shao, L. F. Fusti et al.
    Advances in Methods and Algorithms in a modern Quantum Chemistry Program Package
    Phys. Chem. Chem. Phys., 2006, 8, 3172.

  202. A. Dreuw and M. Head-Gordon
    Single-Reference ab Initio Methods for the Calculation of Excited States of Large Molecules
    Chem. Rev., 2005, 105, 4009.

  203. A. Dreuw, G. R. Fleming and M. Head-Gordon
    On the role of electron-transfer quenching in non-photochemical quenching of green plants
    Biochem. Soc. Trans., 2005, 33, 858.

  204. A. Dreuw, J. Plötner, L. Lorenz, J. Wachtveitl, J. E. Djanhan, J. Brüning, T. Metz, M. Bolte and M. U. Schmidt
    Molecular Mechanism of the Solid-State Fluorescence Behavior of the Organic Pigment Yellow 101 and Its Derivatives
    Angew. Chem. Int. Ed., 2005, 44, 7783.

  205. A. Dreuw and M. Head-Gordon
    Failure of time-dependent density functional theory for long-range charge-transfer excited states: the zincbacteriochlorin-bacteriochlorin and bacteriochlorophyll-spheroidene complexes
    J. Am. Chem. Soc., 2004, 126, 4007.

  206. A. Dreuw, G. A. Worth, M. Head-Gordon and L. S. Cederbaum
    Ultra-fast photo-initiated long-range electron transfer in cyclophane-bridged Zincporphyrin-Quinone complexes via conical intersections
    J. Phys. Chem. B, 2004, 108, 19049.

  207. J. M. Ugalde, B. D. Dunietz, A. Dreuw, M. Head-Gordon and R. J. Boyd
    The spin dependence of the spatial size of Fe(II) and the structure of Fe(II)-porphyrins
    J. Phys. Chem. A, 2004, 108, 4653.

  208. A. Dreuw, G. R. Fleming and M. Head-Gordon
    Charge-transfer states as signature of a zeaxanthin-chlorophyll dimer in the non-photochemical quenching process of green plants
    J. Phys. Chem. B, 2003, 107, 6500.

  209. A. Dreuw, G. R. Fleming and M. Head-Gordon
    Chlorophyll fluorescence quenching by xanthophylls
    Phys. Chem. Chem. Phys., 2003, 5, 3247.

  210. A. Dreuw, J. L. Weisman and M. Head-Gordon
    Long-range charge-transfer excited states in time-dependent density functional theory require non-local exchange
    J. Chem. Phys., 2003, 119, 2943.

  211. B. D. Dunietz, A. Dreuw and M. Head-Gordon
    The initial steps of the photodissociation of the CO ligated heme group
    J. Phys. Chem. B, 2003, 107, 5623.

  212. A. Dreuw and L. S. Cederbaum
    Free Stable and Long-Lived Multiply Charged Anions
    in Theoretical Prospect of Negative Ions edited by J. Kalcher, 2002, Research Signpost, Kerale, India.

  213. A. Dreuw and L. S. Cederbaum
    Multiply charged anions in the gas phase
    Chem. Rev., 2002, 102, 181.

  214. A. Dreuw, B. D. Dunietz and M. Head-Gordon
    Characterization of the relevant excited states in the photodissociation of Hemoglobin and Myoglobin
    J. Am. Chem. Soc., 2002, 124, 12070.

  215. A. Dreuw, N. Zint and L. S. Cederbaum
    Dianionic Tetraborates do exist as stable entities
    J. Am. Chem. Soc., 2002, 124, 10903.

  216. A. Dreuw, T. Sommerfeld and L. S. Cederbaum
    Short- and long-lived electronic states of BF-
    J. Chem. Phys., 2002, 116, 6039.

  217. A.Dreuw, H. Schweinsberg and L. S. Cederbaum
    Long-lived gas-phase dianions containing tetrahedrally coordinated oxygen atoms: O(BN)42- and O(C2)42-
    J. Phys. Chem. A, 2002, 106, 1406.

  218. H. Gnaser, A. Dreuw and L. S. Cederbaum
    Discovery of a new class of stable gas-phase dianions: Mixed oxygen-carbon cluster OCn2- (n=5-19)
    J. Chem. Phys., 2002, 117, 7002.

  219. N. Zint, A. Dreuw and L. S. Cederbaum
    Gas-phase stability of derivatives of the closo-hexaborate dianion B6H62-
    J. Am. Chem. Soc., 2002, 124, 4910.

  220. S. Feuerbacher, A. Dreuw and L. S. Cederbaum
    On cyclic carbon cluster dianions and their aromaticity
    J. Am. Chem. Soc., 2002, 124, 3163.

  221. A. Dreuw and L. S. Cederbaum
    Electron emission from N(BF3)43- hindered by a sphere of negative charges
    J. Phys. Chem. A, 2001, 105, 10577.

  222. A. Dreuw and L. S. Cederbaum
    Nature of the repulsive Coulomb barrier in multiply charged negative ions
    Phys. Rev A, 2001, 63, 049904(E).

  223. A. Dreuw and L. S. Cederbaum
    Tunnelling lifetimes of metastable and binding properties of stable covalent BeCn2- (n=4,6) dianions
    J. Chem. Phys., 2000, 112, 7400.

  224. H. Irngartinger, S. Strack, F. Gredel, A. Dreuw and E. W. Della
    The cuban cage - A sensitive probe for assessing substituent effects on a four membered ring, part II
    Eur. J. Org. Chem., 1999, 1253.

  225. A. Dreuw and L. S. Cederbaum
    Anions made of cations and dianions: [CsC9]- and [CsC7]-
    J. Chem. Phys., 1999, 111, 1467.

  226. A. Dreuw and L. S. Cederbaum
    Long-lived high-spin states of CO2-: loosely bound complexes between C- and O2
    J. Phys. B: At. Mol. Opt. Phys., 1999, 32, L665.

  227. A. Dreuw and L. S. Cederbaum
    Long-lived high-spin states of small anions: 6Π state of CO-
    Phys. Rev. A, 1999, 59, 2702.

  228. A. Dreuw and L. S. Cederbaum
    Long-lived sextet states of N2-
    Int. J. Mass Spec., 1999, 188, 199.

  229. A. Dreuw, T. Sommerfeld and L. S. Cederbaum
    Mixed silicon-carbon dianions and their stability in the gas phase
    J. Chem. Phys., 1998, 2727.

  230. A. Dreuw, T. Sommerfeld and L. S. Cederbaum
    Possible long-lived quartet resonance states of CO-
    Theo. Chem. Acc., 1998, 100, 60.

  231. A. Dreuw, T. Sommerfeld and L. S. Cederbaum
    Stable free dianionic silicon-carbon clusters
    Angew. Chem. Int. Ed., 1997, 36, 1889.