List of Publications

(Last updated: 05/22/2019)

  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, accepted

  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. 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

  9. 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

  10. 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

  11. 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

  12. 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

  13. 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, accepted

  14. 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

  15. 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

  16. 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

  17. 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

  18. 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

  19. 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

  20. 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

  21. 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

  22. 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

  23. 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

  24. 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

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

  26. 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

  27. 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

  28. 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

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

  30. 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

  31. 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

  32. 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

  33. 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

  34. 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

  35. 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

  36. 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

  37. 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

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

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

  40. 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

  41. 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

  42. 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

  43. 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

  44. 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

  45. 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

  46. 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

  47. 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

  48. 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

  49. 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

  50. 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

  51. 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

  52. 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

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

  54. 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

  55. 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

  56. 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

  57. 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

  58. 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

  59. 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

  60. 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

  61. 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

  62. 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

  63. 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

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

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

  66. 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

  67. 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

  68. 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

  69. 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

  70. 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

  71. 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

  72. 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

  73. 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

  74. 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

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

  76. 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

  77. 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

  78. 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

  79. 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

  80. 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

  81. 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

  82. 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

  83. 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

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

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

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

  87. 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

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

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

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

  91. 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

  92. 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

  93. 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

  94. 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

  95. 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

  96. 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

  97. 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

  98. 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

  99. 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

  100. 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

  101. 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

  102. 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

  103. 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

  104. 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

  105. 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

  106. 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

  107. 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

  108. 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

  109. 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

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

  111. 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

  112. 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

  113. 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

  114. 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

  115. 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

  116. 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

  117. 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

  118. 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

  119. 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

  120. 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

  121. 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

  122. 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

  123. 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

  124. 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

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

  126. 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

  127. 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

  128. 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

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

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

  131. 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

  132. 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

  133. 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

  134. 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

  135. 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

  136. 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

  137. 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

  138. 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

  139. 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

  140. 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

  141. 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

  142. 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

  143. 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

  144. 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

  145. 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

  146. 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

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

  148. 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

  149. 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

  150. 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

  151. 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

  152. 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

  153. 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

  154. 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

  155. 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

  156. 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

  157. 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

  158. 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

  159. 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

  160. 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

  161. 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

  162. 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

  163. 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

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

  165. 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

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

  167. 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

  168. 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

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

  170. 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

  171. 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

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

  173. 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

  174. 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

  175. 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

  176. 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

  177. 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

  178. 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

  179. 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

  180. 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

  181. 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

  182. 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

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

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

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

  186. 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

  187. 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

  188. 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

  189. 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

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

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

  192. 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

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

  194. 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

  195. 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

  196. 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

  197. 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

  198. 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

  199. 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

  200. 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

  201. 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

  202. 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

  203. 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

  204. 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

  205. 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

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

  207. 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

  208. 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

  209. 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

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

  211. 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

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

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

  214. 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

  215. 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

  216. 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

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

  218. 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

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

  220. 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

  221. 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

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

  223. 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

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

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

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

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

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