List of Publications

(Last updated: 04/07/2017)

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

  2. 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

  3. 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

  4. Ch. Yang and A. Dreuw
    Evaluation of the restricted virtual space (RVS) approximation in the algebraic-diagrammatic construction (ADC) scheme for the polarization propagator to speed-up excited-state calculations
    J. Comp. Chem., 2017, accepted for publication

  5. 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

  6. J. Ma, J.-M. Mewes, K. T. Harris, T. M. Dore, D. 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

  7. 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

  8. M. Krämer, U. H. F. Bunz and A. Dreuw
    A comprehensive look at the photochemistry of tolane
    J. Phys. Chem. A, 2017, 121, 946-953

  9. 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
    2017 submitted for publication

  10. S. A. Mewes, F. Plasser and A. Dreuw
    Universal exciton size in organic polymers is determined by non-local orbital exchange in TDDFT
    J. Phys. Chem. Lett., 2017, 8

  11. 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

  12. 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. Eu. J., 2017, accepted for publication

  13. 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

  14. 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
    2017 submitted for publication

  15. T. Stauch and A. Dreuw
    Force-Induced Retro-Click Reaction of Triazoles Competes with Adjacent Single-Bond Rupture
    2017 submitted for publication

  16. T. Stauch and A. Dreuw
    Quantum Chemical Strain Analyses for Mechanochemical Processes
    Acc. Chem. Res., 2017, accepted for publication

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

  18. 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. Chemie Int. Ed., 2016, 55, 5175

  19. 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

  20. 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)
    Chemistry - A European Journal, 2016, 22, 646

  21. Ch. Slavov, Ch. 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

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

  23. 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

  24. 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

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

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

  27. 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

  28. 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. Chemie Int. Ed., 2016, 55, 10498

  29. 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

  30. 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

  31. 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

  32. S. Faraji and A. Dreuw
    Insights into Light-driven DNA Repair by Photolyases: Challenges and Opportunities for Electronic Structure Theory
    Photochem. Photobiol., 2016, accepted for publication

  33. 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

  34. 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

  35. 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

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

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

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

  39. 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

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

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

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

  43. 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

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

  45. 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

  46. 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

  47. 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

  48. 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

  49. F. Plasser, B. Thomitzni, S. Bäppler, J. Wenzel, D. 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

  50. 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

  51. 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

  52. 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

  53. 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

  54. 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

  55. 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

  56. Y. Shao, Dirk 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

  57. 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

  58. 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. Theo. Comp., 2015, 11, 5758

  59. 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

  60. M. V. Bohnwagner, I. Burghardt and A. Dreuw
    Solvent Polarity Tunes the Barrier Height for Twisted Intramolecular Charge Transfer in N-Pyrrolobenzonitrile (PBN)
    The Journal of Physical Chemistry A, 2015, 120, 14

  61. 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

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

  63. 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

  64. 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
    Chem. Phys. Chem., 2014, 15, 3139

  65. 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

  66. 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

  67. 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

  68. 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

  69. 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

  70. 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. Theo. Comp., 2014, 10, 4583

  71. 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

  72. 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

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

  74. 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

  75. 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

  76. 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

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

  78. 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

  79. 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

  80. 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

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

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

  83. 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

  84. 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

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

  86. 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

  87. 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

  88. 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

  89. 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

  90. 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

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

  92. 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

  93. 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
    Chem. Phys. Chem., 2013, 14, 2817

  94. 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

  95. 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

  96. 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. Chemie Int. Ed., 2012, 51, 4067

  97. 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

  98. 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

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

  100. 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

  101. 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

  102. 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

  103. 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

  104. 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

  105. 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

  106. 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

  107. 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

  108. 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

  109. 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

  110. 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

  111. 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

  112. 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

  113. 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. Theo. Comp., 2010, 6, 2315

  114. 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

  115. 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

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

  117. 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

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

  119. 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

  120. 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

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

  122. 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

  123. 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

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

  125. 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

  126. 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

  127. 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

  128. 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

  129. 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

  130. 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

  131. 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

  132. 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

  133. 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

  134. 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

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

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

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

  138. 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

  139. 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

  140. 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

  141. 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

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

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

  144. 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

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

  146. 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

  147. 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

  148. 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

  149. 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

  150. 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

  151. 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

  152. 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

  153. 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. Chemie Int. Ed. Engl., 2005, 44, 7783

  154. 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

  155. 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

  156. 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

  157. 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

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

  159. 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

  160. 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

  161. 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

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

  163. 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

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

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

  166. 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

  167. 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

  168. 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

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

  170. 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

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

  172. 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

  173. 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

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

  175. 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

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

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

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

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

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