Theoretical and Computational Chemistry Group
Prof. Dr. Andreas Dreuw

List of Publications

(Last updated: 12/09/24)

  1. N. Oberhof, A. E. Hillers-Bendtsen, O. B. Obel, K. Schjelde, K. V. Mikkelsen and A. Dreuw
    Searching the Chemical Space of Hetero-Atom Bridged Norbornadienes
    Phys. Chem. Chem. Phys. 2024.
  2. M. Bauer, A. Dreuw and A. D. Dutoi
    Series Expansion of a Scalable Hermitian Excitonic Renormalization Method
    arxiv 2024.
  3. A. Mohsen, R. Pappenberger, C. Annweiler, T. Kaczun, L. Mueller, L, Winkelmann, L. Ahrens, U. H. F. Bunz, A Dreuw and P. Tegeder
    Influence of Core Substitution on the Electronic Structure of Benzobisthiadiazoles
    arXiv 2024.
  4. N. Oberhof, D. Paschai, L. Kambiz and A. Dreuw
    Meta‐connected Oligo‐Azobenzenes Outperform Their Para Counterparts
    Chem. Phys. Chem. 2024.
  5. M. Ajdari, R. Pappenberger, C. Walla, I. Michalsky, F. Maass, M. Kivala, A. Dreuw, and P. Tegeder
    Electronic Properties of Interfaces between N-Heterotriangulene Donors and Strong Tetracyanoquinodimethane Acceptors
    arXiv 2024.
  6. K. Fuchs, N. Oberhof, G. Sauter, A. Pollien, K. Brödner, F. Rominger, J. Freudenberg, A. Dreuw, P. Tegeder, Petra and U. H. Bunz
    Azaacene Diradicals Based on Non-Kekulé Meta-Quinodimethane with Large Two-Photon Cross-Sections in the Infrared Spectral Region
    Angew. Chem. Int. Ed. 2024, e202406384.
  7. A. Jocic, D. Galindo, A. Weidlich, J. Zerhoch, F. Rominger, T. Buckup, F. Deschler, A. Dreuw and M. Kivala
    Control of Photoinduced Charge Transfer Through Selective Cyanation of Spirofluorene-Bridged N-Heterotriangulenes
    Adv. Opt. MAter. 2024, 2401656.
  8. M. Brand, A. Dreuw, P. Norman and X. Li
    Efficient and Parallel Implementation of Real and Complex Response Functions Employing the Second-Order Algebraic-Diagrammatic Construction Scheme for the Polarization Propagator
    J. Chem. Theory Comput. 2024, 20, 103-113.
  9. S. Germer, M. Bauer, O. Hübner, A. Dreuw and H.-J. Himmel
    Aggregation of N-Heteropolycyclic Aromatic Molecules: The Acridine Dimer and Trimer
    Chem. Eur. J. 2024, 30, e202401340.
  10. Dirk R. Rehn, A. Fink, A. L. Dempwolff and A. Dreuw
    Analytical Gradients for Electron-Attached and Ionized States for the Algebraic-Diagrammatic Construction Scheme for the Electron Propagator up to Third Order
    J. Phys. Chem. A 2024, XXX, XXXX-XXXX.
  11. T. Schmitt, C. Huck, N. Oberhof, L. Hsu, E. Blasco, A. Dreuw, and P. Tegeder
    Characteristics and long-term kinetics of an azobenzene derivative and a donor–acceptor Stenhouse adduct as orthogonal photoswitches
    Phys. Chem. Chem. Phys. 2024, 26, 7190–7202.
  12. J. Leitner, A. L. Dempwolff and A. Dreuw
    Fourth-Order Algebraic Diagrammatic Construction for Electron Detachment and Attachment: The IP- and EA-ADC(4) Methods
    J. Phys. Chem. A 2024, 128, 7680-7690.
  13. T. Saßmannshausen, A. Kunz, N. Oberhof, F. Schneider, C. Slavov, A. Dreuw, J. Wachtveitl and H. A. Wegner
    Wavelength Selective Photocontrol of Hybrid Azobenzene‐Spiropyran Photoswitches with Overlapping Chromophores
    Angew. Chem., Int. Ed. 2024, 63, e202314112.
  14. A. H. Kulahlioglu and A. Dreuw
    Dense-sparse quantum Monte Carlo algebraic diagrammatic construction and importance ranking
    J. Chem. Phys. 2024, 160, 204111.
  15. T. Saßmannshausen, A. Kunz, N. Oberhof, F. Schneider, C. Slavov, A. Dreuw, J. Wachtveitl, and H. A. Wegner
    Frontispiece: Wavelength Selective Photocontrol of Hybrid Azobenzene‐Spiropyran Photoswitches with Overlapping Chromophores
    Angew. Chem., Int. Ed. 2024, 63, e202314112.
  16. A. Dreuw and A. L. Dempwolff
    Algebraic diagrammatic construction schemes for the simulation of electronic spectroscopies
    in "Theoretical and Computational Photochemistry" 2023, pp. 119–134.
  17. T. Schmitt, L. Hsu, N. Oberhof, D. Rana, A. Dreuw, E. Blasco, P. Tegeder
    Ultrafast Excited States Dynamics of Orthogonal Photoswitches and The Influence of the Environment
    Adv. Funct. Mater. 2023, 2300863.
  18. A. Dreuw, A. Papapostolou, A. L. Dempwolff
    Algebraic Diagrammatic Construction Schemes Employing the Intermediate State Formalism: Theory, Capabilities, and Interpretation
    J. Phys. Chem. A 2023, 127, 6635-6646.
  19. A. Dreuw, P. Tegeder
    Influence of N-introduction on the electronic structure and properties of polyacenes: experiment and quantum chemistry in concert
    Phys. Chem. Chem. Phys. 2023, 25, 17079-17091.
  20. O. Kefer, L. Ahrens, J. Han, N. Wollscheid, E. Misselwitz, F. Rominger, J. Freudenberg, A. Dreuw, U. H. F. Bunz, T. Buckup
    Efficient Intramolecular Singlet Fission in Spiro-Linked Heterodimers
    J. Am. Chem. Soc. 2023, 145, 17965-17974.
  21. T. Fischer, J. Leitner, A. Gerwien, P. Mayer, A. Dreuw, H. Dube, J. Wachtveitl
    Mechanistic Elucidation of the Hula-Twist Photoreaction in Hemithioindigo
    J. Am. Chem. Soc 2023, 145, 14811-14822.
  22. F. Schneider, A. Papapostolou, J. Leitner, D. R. Rehn, A. Dreuw
    Cotton-Mouton Effect Using Algebraic Diagrammatic Construction Schemes in the Intermediate State Representation Formalism
    J. Phys Chem. A 2023, 127, 8723-8733.
  23. J. Ruhl, N. Oberhof, A. Dreuw and H. A. Wegner
    Diazadiboraacenes: Synthesis, Spectroscopy and Computations
    Angew. Chem., Int. Ed. 2023, 135, e202300785.
  24. K. Fuchs, R. Samara Medina, A. Weidlich, F. Rominger, N. Israel, A. A. Popov, A. Dreuw, J. Freudenberg, J. Casado, U. H. Bunz
    Dimerization of a Reactive Azaacene Diradical: Synthesis of a Covalent Azaacene Cage
    Angew. Chem., Int. Ed. 2023, 135, e202305712.
  25. R. Remme, T. Kaczun, M. Scheurer, A. Dreuw, F. A. Hamprecht
    KineticNet: Deep learning a transferable kinetic energy functional for orbital-free density functional theory
    J. Chem. Phys. 2023, 159, 144113.
  26. M. Bauer, A. Dreuw
    Perturbation theoretical approaches to strong light-matter coupling in ground and excited electronic states for the description of molecular polaritons
    J. Chem. Phys. 2023, 158, 124128.
  27. A. H. Kulahlioglu, A. Dreuw
    The Multistate Quantum Monte Carlo Algebraic Diagrammatic Construction Method
    J. Phys. Chem. A 2023, 127, 2161-2175.
  28. L. B. Dittmer, A. Dreuw
    The Markovian Multiagent Monte-Carlo method as a differential evolution approach to the SCF problem for restricted and unrestricted Hartree–Fock and Kohn-Sham-DFT
    J. Chem. Phys. 2023, 159, 134104.
  29. L. Craciunescu, M. Asbach, S. Wirsing, S. Hammer, F. Unger, K. Broch, F. Schreiber, G. Witte, A. Dreuw, P. Tegeder, F. Fantuzzi and B. Engels
    Cluster-Based Approach Utilizing Optimally Tuned TD-DFT to Calculate Absorption Spectra of Organic Semiconductor Thin Films
    J. Chem. Theory Comput. 2023, 19, 9369-9387.
  30. M. Leverenz, H. Brockmann, A. Dreuw, T. Bach, G. Storch
    Enantiodivergent Photochemical Rearrangements Due to Different Coordination Modes at an Oxazaborolidine Lewis Acid Catalyst
    ACS Catal. 2023, 13, 5896-5905.
  31. N. Zeitter, N. Hippchen, P. Jäger, A. Weidlich, P. Ludwig, F. Rominger, A. Dreuw, J. Freudenberg, U. H. Bunz
    Hexakis-TIPS-Alkynylated Nonacenes: Persistent and Processible
    Chem. Eur. J. 2023, 29, e202302323.
  32. A . Papapostolou, M. Scheurer, A. Dreuw, D. R. Rehn
    responsefun: Fun with Response Functions in the Algebraic Diagrammatic Construction Framework
    J. Chem. Theory Comput. 2023, 19, 6375-6391.
  33. M. Scheurer, A. Papapostolou, T. Fransson, P. Norman, A. Dreuw and D. R. Rehn
    Solving Response Expressions in the ADC/ISR Framework
    J. Chem. Phys. 2023, 158, 084105.
  34. R. Maier, M. Bauer, A. Dreuw
    Consistent third-order one-particle transition and excited-state properties within the algebraic-diagrammatic construction scheme for the polarization propagator
    J. Chem. Phys. 2023, 159.
  35. S. Germer, M. Bauer, O. Hübner, R. Marten, A. Dreuw, H. Himmel
    Isolated Dimers Versus Solid-State Dimers of N-Heteropolycycles: Matrix-Isolation Spectroscopy in Concert with Quantum Chemistry
    Chem. Eur. J. 2023, na, e202302296.
  36. M. A. Ambroise, F. Sacchetta, D. Graf, C. Ochsenfeld, A. Dreuw
    Scaled opposite-spin atomic-orbital based algebraic diagrammatic construction scheme for the polarization propagator with asymptotic linear-scaling effort: Theory and implementation
    J. Chem. Phys. 2023, 158, 124121.
  37. T. Kaczun, A. L. Dempwolff, X. Huang, M. F. Gelin, W. Domcke, A. Dreuw
    Tuning UV Pump X-ray Probe Spectroscopy on the Nitrogen K Edge Reveals the Radiationless Relaxation of Pyrazine: Ab Initio Simulations Using the Quasiclassical Doorway-Window Approximation
    J. Phys. Chem. Lett. 2023, 14, 5648--5656.
  38. T. Fransson, M. G. Delcey, I. E. Brumboiu, M. Hodecker, X. Li, Z. Rinkevicius, A. Dreuw, Y. M. Rhee and P. Norman
    eChem: A notebook exploration of quantum chemistry
    chemrxiv 2022.
  39. A. H. Kulahlioglu, D. R. Rehn and A. Dreuw
    Quantum Monte Carlo formulation of the second order algebraic diagramatic construction: towards a massively parallel correlated excited state method
    J. Chem. Phys. 2022, 156, 044105.
  40. E. Franz, A. Kunz, N. Oberhof, A. H. Heindl, M. Bertram, L. Fusek, N. Taccardi, P. Wasserscheid, A. Dreuw, H. Wegner, O. Brummel and J. Libuda
    Electrochemically Triggered Energy Release from an Azothiophene-based Molecular Solar Thermal System
    ChemSusChem 2022, 15, e202200958.
  41. F. Plasser, A. I. Krylov and A. Dreuw
    libwfa: Wavefunction analysis tools for excited and open-shell electronic states
    WIREs Comput. Mol. Sci. 2022, 12, e1595.
  42. J. Bergner, C. Walla, F. Rominger, A. Dreuw and M. Kivala
    Inducing Curvature to Pyracylene upon π-Expansion
    Chem. Eur. J 2022, 28, e202201554.
  43. J. Leitner, A. L. Dempwolff, A. Dreuw
    The fourth-order algebraic diagrammatic construction scheme for the polarization propagator
    J. Chem. Phys. 2022, 157, 184101.
  44. L. Menduti, C. Baldoli, S. Arnaboldi, A. Dreuw, D. Tahaoglu, A. Bossi and E. Licandro
    (Dimesityl)boron Benzodithiophenes: Synthesis, Electrochemical, Photophysical and Theoretical Characterization
    ChemistryOpen 2022, 11, e202100265.
  45. M. Ajdari, R. Pappenberger, C. Walla, M. Hoffmann, I. Michalsky, M. Kivala, A. Dreuw and P. Tegeder
    Impact of Connectivity on the Electronic Structure of N-Heterotriangulenes
    J. Phys. Chem. C. 2022, 127, 542-549.
  46. R. Heckershoff, S. Maier, T. Wurm, P. Biegger, K. Brödner, P. Krämer, M. T. Hoffmann, L. Eberle, J. Stein, F. Rominger, M. Rudolph, J. Freudenberg, A. Dreuw, A. S. K. Hashmi and U. H. F. Bunz
    Cyclopentannulated Dihydrotetraazapentacenes
    Chem. Eur. J. 2022, 28, e202104203.
  47. S. Cauteruccio, A. Dreuw, E. Licandro, P. R. Mussini
    Tetrathiahelicenes: An Infinite Source of Inspiration,
    in "Helicenes: Synthesis, Properties and Applications", J. Crassous, I. G Stará, I. Starý 2022, 199-236.
  48. T. Wiesner, Z. Wu, J. Han, L. Ji, A. Friedrich, I. Krummenacher, M. Moos, C. Lambert, H. Braunschweig, B. Rudin, H. Reiss, O. Tverskoy, F. Rominger, A. Dreuw, T. Marder, J. Freudenberg, U. H. Bunz
    The Radical Anion, Dianion and Electron Transport Properties of Tetraiodotetraazapentacene
    Chem. Eur. J. 2022, 28, e202201554.
  49. V. Hermanns, M. Scheurer, A. Dreuw, J. Wachtveitl, M. Braun and A. Heckel
    Electronic Circular Dichroism Unravels Atropisomers of a Broadly Absorbing Fulgide Derivative
    ChemPhotoChem 2022, 6, e202200057.
  50. A. Kunz, N. Oberhof, F. Scherz, L. Martins, A. Dreuw and H. A. Wegner
    Azobenzene-Substituted Triptycenes: Understanding the Exciton Coupling of Molecular Switches in Close Proximity
    Chem. Eur. J. 2022, 28, e202200972.
  51. A. L. Dempwolff, M. Hodecker and A. Dreuw
    Vertical ionization potential benchmark for unitary coupled-cluster and algebraic-diagrammatic construction methods
    J. Chem. Phys. 2022, 156, 054114.
  52. F. Sacchetta, D. Graf, H. Laqua, M. A. Ambroise, J. Kussmann, A. Dreuw, C. Ochsenfeld
    An effective sub-quadratic scaling atomic-orbital reformulation of the scaled opposite-spin RI-CC2 ground-state model using Cholesky-decomposed densities and an attenuated Coulomb metric
    J. Chem. Phys. 2022, 157, 104104.
  53. L. Craciunescu, S. Wirsing, S. Hammer, K. Broch, A. Dreuw, F. Fantuzzi, V. Sivanesan, P. Tegeder and B. Engels
    Accurate Polarization-Resolved Absorption Spectra of Organic Semiconductor Thin Films Using First-Principles Quantum-Chemical Methods: Pentacene as a Case Study
    J. Pys. Chem. Lett. 2022, 13, 3726-3731.
  54. M. Hodecker, A. L. Dempwolff, J. Schirmer and A. Dreuw
    Theoretical analysis and comparison of unitary coupled-cluster and algebraic-diagrammatic construction methods for ionization
    J. Chem. Phys. 2022, 156, 074104.
  55. M. Hoffmann, M. Ajdari, F. Landwehr, O. Tverskoy, U. H. F. Bunz, A. Dreuw and P. Tegeder
    Influence of N-introduction in pentacene on the electronic structure and excited electronic states
    Phys. Chem. Chem. Phys. 2022, 24, 3924.
  56. M. M. Bauer, A. L. Dempwolff, D. R. Rehn and A. Dreuw
    Exploring the accuracy and usefulness of semi-empirically scaled ADC schemes by blending second and third order terms
    J. Chem. Phys. 2022, 156, 144101.
  57. S. Witzel, M. Hoffmann, M. Rudolph, F. Rominger, A. Dreuw and A. S. K. Hashmi
    A Radical Chain: Mononuclear “Gold Only” Photocatalysis
    Adv. Synth. Catal. 2022, 364, 581.
  58. D. G. A. Smith, A. T. Lolinco, Z. L. Glick, J. Lee, A. Alenaizan, T. A. Barnes, C. H. Borca, R. Di Remigio, D. L. Dotson, S. Ehlert, A. G. Heide, M. F. Herbst, J. Hermann, C. B. Hicks, J. T. Horton, A. G. Hurtado, P. Kraus, H. Kruse, S. J. R. Lee, J. P. Misiewicz, L. N. Naden, F. Ramezanghorbani, M. Scheurer, J. B. Schriber, A. C. Simmonett, J. Steinmetzer, J. R. Wagner, L. Ward, M. Welborn, D. Altarawy, J. Anwar, J. D. Chodera, A. Dreuw, H. J. Kulik, F. Liu, T. J. Martinez, D. A. Matthews, H. F. Schaefer III, J. Šponer, J. M. Turney, L.-P. Wang, N. De Silva, R. A. King, J. F. Stanton, M. S. Gordon, T. L. Windus, C. D. Sherrill and L. A. Burns
    Quantum Chemistry Common Driver and Databases (QCDB) and Quantum Chemistry Engine (QCEngine): Automation and interoperability among computational chemistry programs
    J. Chem. Phys. 2021, 155, 204801.
  59. A. Ahrens, D. M. Lustosa, L. F. P. Karger, M. T. Hoffmann, M. Rudolph, A. Dreuw and A. S. K. Hashmi
    Experimental and Theoretical Studies on Gold(III) Carbonyl Complexes: Reductive C,H- and C,C Bond Formation
    Dalton Trans. 2021, 50, 8752.
  60. A. Dreuw
    The Algebraic-Diagrammatic Construction Scheme for the Polarization Propagator
    in "Quantum Chemistry and Dynamics of Excited States: Methods and Applications", L. González and R. Lindh (Eds.), Wiley, 2021, pp. 109–131.
  61. A. L. Dempwolff, A. M. Belogolova, A. B. Trofimov and A. Dreuw
    Intermediate state representation approach to physical properties of molecular electron-attached states: Theory, implementation, and benchmarking
    J. Chem. Phys. 2021, 154, 104117.
  62. A. L. Dempwolff, A. M. Belogolova, T. Sommerfeld, A. B. Trofimov and A. Dreuw
    CAP/EA-ADC method for metastable anions: Computational aspects and application to π* resonances of norbornadiene and 1,4-cyclohexadiene
    J. Chem. Phys. 2021, 155, 054103.
  63. A. M. Belogolova, A. L. Dempwolff, A. Dreuw and A. B. Trofimov
    A complex absorbing potential electron propagator approach to resonance states of metastable anions
    J. Phys.: Conf. Ser. 2021, 1847, 012050.
  64. C. M. Hendrich, L. M. Bongartz, M. Hoffmann, U. Zschieschang, J. M. Borchert, D. Sauter, P. Krämer, F. Rominger, F. F. Mulks, M. Rudolph, A. Dreuw, H. Klauk and A. S. K. Hashmi
    Gold Catalysis Meets Materials Science – A New Approach to π‐Extended Indolocarbazoles
    Adv. Synth. Catal. 2021, 363, 549.
  65. C. M. Hendrich, S. Senn, L. Haas, M. T. Hoffmann, Z. Zschieschang, F. Rominger, M. Rudolph, H. Klauk, A. Dreuw, A. S. K. Hashmi
    “Golden” Cascade Cyclization to Benzo[c]-Phenanthridines
    Chem. Eur. J. 2021, 27, 14778.
  66. D. Eppel, N. Oberhof, M. C. Dietl, P. Cieslik, M. Rudolph, L. Eberle, P. Krämer, F. Stuck, F. Rominger, A. Dreuw and A. S. K. Hashmi
    Gold(III) Meets Azulene: A Class of [(tBuC∧N∧C)AuIII(azulenyl)] Pincer Complexes
    Organomatellics 2021, 40, 3865.
  67. D. R. Rehn, Z. Rinkevicius, M. F. Herbst, X. Li, M. Scheurer, M. Brand, A. L. Dempwolff, I. E. Brumboiu, T. Fransson, A. Dreuw and P. Norman
    Gator: A Python-driven program for spectroscopy simulations using correlated wave functions
    WIREs Comput. Mol. Sci. 2021, 11, e1528.
  68. E. Epifanovsky, A. L. Dempwolff, F. Plasser, D. R. Rehn, P. H. P. Harbach, M. F. Herbst, M. Hodecker, C. M. Krauter, D. Lefrancois, J.-M. Mewes, S. A. Mewes, A. C. Paul, S. Prager, M. Scheurer, M. Schneider, T. Stauch, J. Wenzel, A. Zech, A. Dreuw et al.
    Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package
    J. Chem. Phys. 2021, 155, 084801.
  69. I. E. Brumboiu, D. R. Rehn, A. Dreuw, Y. M. Rhee and P. Norman
    Analytical Gradients for Core-Excited States in the Algebraic Diagrammatic Construction (ADC) Framework
    J. Chem. Phys. 2021, 155, 044106.
  70. J. Thusek, M. Hoffmann, O. Hübner, S. Germer, H. Hoffmann, J. Freudenberg, U. H. F. Bunz, A. Dreuw, H.-J. Himmel
    High‐Resolution Electronic Excitation and Emission Spectra of Pentacene and 6,13‐Diazapentacene Monomers and Weakly Bound Dimers by Matrix‐Isolation Spectroscopy
    Chem. Eur. J. 2021, 27, 2072.
  71. M. A. Ambroise, A. Dreuw and F. Jensen
    Probing Basis Set Requirements for Calculating Core Ionization and Core Excitation Spectra Using Correlated Wave Function Methods
    J. Chem. Theory Comput. 2021, 17, 2832.
  72. M. Ajdari, F. Landwehr, M. Hoffmann, H. Hoffmann, U. H. F. Bunz, A. Dreuw and P. Tegeder
    Influence of Core Halogenation on the Electronic Structure of Naphthothiadiazole Derivatives
    J. Phys. Chem. C 2021, 125, 6359.
  73. M. Hoffmann and A. Dreuw
    Deciphering excited state properties utilizing algebraic diagrammatic construction schemes of decreasing order
    J. Comput. Chem. 2021, 42, 793.
  74. M. R. Opata and A. Dreuw
    Embelin's Versatile Photochemistry Makes It a Potent Photosensitizer for Photodynamic Therapy
    J. Phys. Chem. B 2021, 125, 3527.
  75. M. Scheurer, A. Dreuw, E. Epifanovsky, M. Head-Gordon and T. Stauch
    Modeling Molecules under Pressure with Gaussian Potentials
    J. Chem. Theory Comput. 2021, 17, 583.
  76. M. Scheurer, P. Reinholdt, J. M. H. Olsen, A. Dreuw and J. Kongsted
    Efficient Open-Source Implementations of Linear-Scaling Polarizable Embedding: Use Octrees to Save the Trees
    J. Chem. Theory Comput. 2021, 17, 3445.
  77. M. Scott, D. R. Rehn, P. Norman and A. Dreuw
    Ab initio Excited-State Electronic Circular Dichroism Spectra Exploiting the Third-Order Algebraic-Diagrammatic Construction Scheme for the Polarization Propagator
    J. Phys. Chem. Lett. 2021, 12, 5132.
  78. M. Scott, D. R. Rehn, S. Coriani, P. Norman and A. Dreuw
    Electronic circular dichroism spectra using the algebraic diagrammatic construction schemes of the polarization propagator up to third order
    J. Chem. Phys. 2021, 154, 064107.
  79. N. Schieschke, B. M. Bold, P. M. Dohmen, D. Wehl, M. Hoffmann, A. Dreuw, M. Elstner and S. Höfener
    Geometry dependence of excitonic couplings and the consequences for configuration-space sampling
    J. Comput. Chem. 2021, 42, 1402.
  80. R. Sen, C. E. González-Espinoza, A. Zech, A. Dreuw und T. A. Wesolowski
    Benchmark of the Extension of Frozen-Density Embedding Theory to Nonvariational Correlated Methods: The Embedded-MP2 Case
    J. Chem. Theory Comput. 2021, 17, 4049.
  81. S. Becht, R. Sen, S. M. Büllmann, A. Dreuw and A. Jäschke
    “Click-Switch” – one-step conversion of organic azides into photochromic diarylethenes for the generation of light-controlled systems
    Chem. Sci. 2021, 12, 11593.
  82. S. He, M. Stratigaki, S. P. Centeno, A. Dreuw and R. Göstl
    Tailoring the Properties of Optical Force Probes for Polymer Mechanochemistry
    Chem. Eur. J. 2021, 27, 15889.
  83. S. M. Thielen, M. Hodecker, J. Piazolo, D. R. Rehn and A. Dreuw
    Unitary coupled-cluster approach for the calculation of core-excited states and x-ray absorption spectra
    J. Chem. Phys. 2021, 154, 154108.
  84. S. Witzel, M. Hoffmann, M. Rudolph, M. Kerscher, P. Comba, A. Dreuw and A. Stephen K. Hashmi
    Excitation of aryl cations as the key to catalyst-free radical arylations
    Cell Rep. Phys. Sci. 2021, 2, 100325.
  85. T. Bettens, J. Eeckhoudt, M. Hoffmann, M. Alonso, P. Geerlings, A. Dreuw and F. De Proft
    Designing Force Probes Based on Reversible 6π-Electrocyclizations in Polyenes Using Quantum Chemical Calculations
    J. Org. Chem. 2021, 86, 7477.
  86. T. Bettens, M. Hoffmann, M. Alonso, P. Geerlings, A. Dreuw and F. De Proft
    Mechanochemically Triggered Topology Changes in Expanded Porphyrins
    Chem. Eur. J. 2021, 27, 3397.
  87. T. Fransson, I. E. Brumboiu, M. L. Vidal, P. Norman, S. Coriani and A. Dreuw
    XABOOM: An X-ray Absorption Benchmark of Organic Molecules Based on Carbon, Nitrogen, and Oxygen 1s → π* Transitions
    J. Chem. Theory Comput. 2021, 17, 1618.
  88. T. Wang, M. Hoffmann, A. Dreuw, E. Hasagic, C. Hu, P. M. Stein, S. Witzel, H. Shi, Y. Yang, M. Rudolph, F. Stuck, F. Rominger, M. Kerscher, P. Comba and A. S. K. Hashmi
    A Metal-Free Direct Arene C-H Amination
    Adv. Synth. Catal. 2021, 363, 2783.
  89. V. Hermanns, M. Scheurer, N. F. Kersten, C. Abdellaoui, J. Wachtveitl, A. Dreuw and A. Heckel
    Re-Thinking Uncaging: A New Antiaromatic Photocage Driven by a Gain of Resonance Energy
    Chem. Eur. J. 2021, 27, 14121.
  90. Y. Becker, S. Roth, M. Scheurer, A. Jakob, D. Gacek, A. Dreuw, J. Wachtveitl and A. Heckel
    Selective Modification for Red‐Shifted Excitability: A Small Change in Structure, a Huge Change in the Photochemistry
    Chem. Eur. J. 2021, 27, 2212.
  91. L. Ahrens, N. Wollscheid, J. Han, O. Kefer, F. Rominger, A. Roozbeh, J. Freudenberg, A. Dreuw, U. H. F. Bunz and T. Buckup
    Structure Set in Stone: Designing Rigid Linkers to Control the Efficiency of Intramolecular Singlet Fission
    J. Phys. Chem. B 2021, 125, 13235-13245.
  92. A. Ahrens, J. Schwarz, D. M. Lustosa, R. Porkaveh, M. Hoffmann, F. Rominger, M. Rudolph, A. Dreuw and A. S. K. Hashmi
    Synthesis of Fulvene Vinyl Ethers by Gold Catalysis
    Chem. Eur. J. 2020, 26, 5280.
  93. A. L. Dempwolff, A. C. Paul, A. M. Belogolova, A. B. Trofimov and A. Dreuw
    Intermediate state representation approach to physical properties of molecular electron-detached states. I. Theory and implementation
    J. Chem. Phys. 2020, 152, 024113.
  94. A. L. Dempwolff, A. C. Paul, A. M. Belogolova, A. B. Trofimov and A. Dreuw
    Intermediate state representation approach to physical properties of molecular electron-detached states. II. Benchmarking
    J. Chem. Phys. 2020, 152, 024125.
  95. C. Slavov, C. Yang, A. H. Heindl, H. A. Wegner, A. Dreuw and J. Wachtveitl
    Thiophenylazobenzene: an Alternative Photoisomerization Controlled by Lone‐Pair⋅⋅⋅π Interaction
    Angew. Chem. Int. Ed. 2020, 59, 380.
  96. G. Xie, V. Brosius, J. Han, F. Rominger, A. Dreuw, J. Freudenberg and U. H. F. Bunz
    Stable Radical Cations of N,N’‐Diarylated Dihydrodiazapentacenes
    Chem. Eur. J. 2020, 26, 160.
  97. J. Butscher, Q. Sun, Y. Wu, F. Stuck, M. Hoffmann, A. Dreuw, F. Paulus, A. S. K. Hashmi, N. Tessler and Y. Vaynzof
    Dipolar hole-blocking layers for inverted perovskite solar cells: Effects of aggregation and electron transport levels
    J. Phys. Mater. 2020, 3, 025002.
  98. J. Han, D. R. Rehn, T. Buckup and A. Dreuw
    Evaluation of Single-reference DFT-based Approaches for the Calculation of Spectroscopic Signatures of Excited States Involved in Singlet Fission
    J. Phys. Chem. A 2020, 124, 8446.
  99. K. Baumgärtner, M. Hoffmann, F. Rominger, S. M. Elbert, A. Dreuw and M. Mastalerz
    Homoconjugation and Intramolecular Charge Transfer in Extended Aromatic Triptycenes with Different π-Planes
    J. Org. Chem. 2020, 85, 15256.
  100. M. Ajdari, A. Stein, M. Hoffmann, M. Müller, U. H. F. Bunz, A. Dreuw and P. Tegeder
    Lightening up a Dark State of a Pentacene Derivative via N-Introduction
    J. Phys. Chem. C 2020, 124, 7196.
  101. M. Ajdari, T. Schmitt, M. Hoffmann, F. Maaß, H. Reiss, U. H. F. Bunz, A. Dreuw and P. Tegeder
    Electronic Properties of (6,13)-Diazapentacene Adsorbed on Au(111): A Quantitative Determination of Transport, Singlet and Triplet States as Well as Electronic Spectra
    J. Phys. Chem. C 2020, 124, 13196.
  102. M. F. Herbst, M. Scheurer, T. Fransson, D. R. Rehn and A. Dreuw
    adcc: A versatile toolkit for rapid development of algebraic‐diagrammatic construction methods
    WIREs Comput. Mol. Sci. 2020, 10, e1462.
  103. M. Hodecker and A. Dreuw
    Unitary coupled cluster ground- and excited-state molecular properties
    J. Chem. Phys. 2020, 153, 084112.
  104. M. Hodecker, A. M. Driscoll, U. H. F. Bunz and A. Dreuw
    Twisting and Bending Photo-Excited Phenylethynylbenzenes – A Theoretical Analysis
    Phys. Chem. Chem. Phys. 2020, 22, 9974.
  105. M. Hodecker, D. R. Rehn and A. Dreuw
    Hermitian second-order methods for excited electronic states: Unitary coupled cluster in comparison with algebraic-diagrammatic construction schemes
    J. Chem. Phys. 2020, 152, 094106.
  106. M. Hodecker, S. M. Thielen, J. Liu, D. R. Rehn and A. Dreuw
    Third-Order Unitary Coupled Cluster (UCC3) for Excited Electronic States: Efficient Implementation and Benchmarking
    J. Chem. Theory Comput. 2020, 16, 3654.
  107. M. Hodecker, Y. Kozhemyakin, S. Weigold, F. Rominger, J. Freudenberg, A. Dreuw and U. H. F. Bunz
    A Doubly Bridged Bis(phenylethynyl)benzene: Different from a Twisted Tolan
    Chem. Eur. J. 2020, 26, 16990.
  108. M. Scheurer, A. Dreuw, M. Head-Gordon and T. Stauch
    The Rupture Mechanism of Rubredoxin Is More Complex Than Previously Thought
    Chem. Sci. 2020, 11, 6036.
  109. M. Scheurer, T. Fransson, P. Norman, A. Dreuw and D. R. Rehn
    Complex Excited State Polarizabilities in the ADC/ISR Framework
    J. Chem. Phys. 2020, 153, 074112.
  110. N. Alagna, J. L. Pérez Lustres, A. Roozbeh, J. Han, S. Hahn, F. J. Berger, J. Zaumseil, A. Dreuw, U. H. F. Bunz and T. Buckup
    Ultrafast Singlet Fission in Rigid Azaarene Dimers with Negligible Orbital Overlap
    J. Phys. Chem. B 2020, 124, 9163.
  111. N. H. List, A. L. Dempwolff, A. Dreuw, P. Norman and T. J. Martínez
    Probing Competing Relaxation Pathways in Malonaldehyde with Transient X-Ray Absorption Spectroscopy
    Chem. Sci. 2020, 11, 4180.
  112. S. N. Intorp, M. Hodecker, M. Müller, O. Tverskoy, M. Rosenkranz, E. Dmitrieva, A. A. Popov, F. Rominger, J. Freudenberg, A. Dreuw and U. H. F. Bunz
    Quinoidal Azaacenes: 99% Diradical Character
    Angew. Chem. Int. Ed. 2020, 59, 12396.
  113. T. Adak, M. Hoffmann, S. Witzel, M. Rudolph, A. Dreuw and A. S. K. Hashmi
    Visible Light‐Enabled sp3‐C‐H Functionalization with Chloro‐ and Bromoalkynes: Chemoselective Route to Vinylchlorides or Alkyne
    Chem. Eur. J. 2020, 26, 15573.
  114. T. Jahnke, U. Hergenhahn, B. Winter, R. Dörner, U. Frühling, P. V. Demekhin, K. Gokhberg, L. S. Cederbaum, A. Ehresmann, A. Knie and A. Dreuw
    Interatomic and Intermolecular Coulombic Decay
    Chem. Rev. 2020, 120, 11295.
  115. V. J. Rao, M. Matthiesen, K. P. Goetz, C. Huck, C. Yim, R. Siris, J. Han, S. Hahn, U. H. F. Bunz, A. Dreuw, G. S. Duesberg, A. Pucci and J. Zaumseil
    AFM-IR and IR-SNOM for the Characterization of Small Molecule Organic Semiconductors
    J. Phys. Chem. C 2020, 124, 5331.
  116. Z. Rinkevicius, X. Li, O. Vahtras, K. Ahmadzadeh, M. Brand, M. Ringholm, N. H. List, M. Scheurer, M. Scott, A. Dreuw and P. Norman
    VeloxChem: A Python-driven density-functional theory program for spectroscopy simulations in high-performance computing environments
    WIREs Comput. Mol. Sci. 2020, 10, e1457.
  117. 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.
  118. 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.
  119. B. Nikoobakht, A. Dreuw and H. Köppel
    Excited state dynamics of the s-trans-1,3-butadiene cation: An ab initio quantum dynamical analysis
    J. Chem. Phys. 2019, 151, 104105.
  120. 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.
  121. 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.
  122. 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, 117, 2167.
  123. 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.
  124. 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.
  125. I. F. Galván, M. Vacher, A. Alavi, A. Dreuw, S. A. Mewes, F. Plasser, T. A. Wesolowski, A. Zech et al.
    OpenMolcas: From source code to insight
    J. Chem. Theory Comput. 2019, 15, 5925.
  126. J. Thusek, M. Hoffmann, O. Hübner, O. Tverskoy, U. H. F. Bunz, A. Dreuw and H.-J. Himmel
    Low‐energy electronic excitations of N‐substituted heteroacene molecules: matrix isolation spectroscopy in concert with quantum‐chemical calculations.
    Chem. Eur. J. 2019, 25, 15147.
  127. 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. B. Marder and U. H. F. Bunz
    Mono- and Dianion of a Bis(benzobuta)tetraazapentacene Derivative
    Chem. Eur. J. 2019, 25, 9840.
  128. 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.
  129. 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.
  130. 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.
  131. 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.
  132. 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, 3, 755.
  133. M. Hoffmann, S. A. Mewes, S. Wieland, C. Popp and A. Dreuw
    Electron-Hole Correlation as Unambiguous and Universal Classification for the Nature of Low-Lying ππ* States of Nitrogen Heterocycles
    J. Phys. Chem. Lett. 2019, 10, 6112.
  134. M. Leverenz, C. Merten, A. Dreuw and T. Bach
    Lewis Acid Catalyzed Enantioselective Photochemical Rearrangements on the Singlet Potential Energy Surface
    J. Am. Chem. Soc. 2019, 141, 20053.
  135. M. Scheurer, P. Reinholdt, E. Kjellgren, J. M. H. Olsen, A. Dreuw and J. Kongsted
    CPPE: An Open-Source C++ and Python Library for Polarizable Embedding
    J. Chem. Theory Comput. 2019, 15, 6154.
  136. 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.
  137. 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.
  138. N. Alagna, J. L. Pérez Lustres, N. Wollscheid, Q. Luo, J. Han, A. Dreuw, F. L. Geyer, V. Brosius, U. H. F. Bunz, T. Buckup and M. Motzkus
    Singlet Fission in Tetraaza-TIPS-Pentacene Oligomers: From fs Excitation to μs Triplet Decay via the Biexcitonic State
    J. Phys. Chem. B 2019, 123, 10780.
  139. 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.
  140. 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.
  141. 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.
  142. S. Mueller, J. Lüttig, P. Malý, L. Ji, J. Han, M. Moos, T. B. Marder, U. H. F. Bunz, A. Dreuw, C. Lambert and T. Brixner
    Rapid multiple-quantum three-dimensional fluorescence spectroscopy disentangles quantum pathways
    Nat. Commun. 2019, 10, 4735.
  143. 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.
  144. 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, 58, 10650.
  145. 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.
  146. 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.
  147. 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.
  148. 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.
  149. 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.
  150. 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.
  151. 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.
  152. M. F. Herbst, A. Dreuw and J. E. Avery
    Towards quantum-chemical method development for arbitrary basis functions
    J. Chem. Phys. 2018, 149, 084106.
  153. 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.
  154. 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.
  155. 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.
  156. S. A. Mewes, F. Plasser, A. Krylov and A. Dreuw
    Benchmarking Excited-State Calculations Using Exciton Properties
    J. Chem. Theory Comput. 2018, 14, 710.
  157. 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.
  158. 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.
  159. 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.
  160. 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.
  161. 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.
  162. 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.
  163. 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.
  164. 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.
  165. P. Norman and A. Dreuw
    Simulating X-ray Spectroscopies and Calculating Core-Excited States of Molecules
    Chem. Rev. 2018, 118, 7208.
  166. A. Dreuw, T. Sommerfeld, N. Moiseyev and H. Köppel
    Electrons and nuclei in motion: Correlation and dynamics in molecules
    Chem. Phys. 2017, 482, 1.
  167. 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.
  168. 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.
  169. 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.
  170. 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. Comput. Chem. 2017, 38, 1528.
  171. D. Lefrancois, D. Tuna, T. J. Martínez 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.
  172. 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.
  173. 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.
  174. 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.
  175. 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.
  176. 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.
  177. 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.
  178. 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.
  179. 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.
  180. M. Krämer, U. H. F. Bunz and A. Dreuw
    Comprehensive Look at the Photochemistry of Tolane
    J. Phys. Chem. A 2017, 121, 946.
  181. 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.
  182. 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.
  183. 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.
  184. 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.
  185. 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.
  186. 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.
  187. 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.
  188. 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.
  189. 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.
  190. 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.
  191. T. Stauch and A. Dreuw
    Force-induced retro-click reaction of triazoles competes with adjacent single-bond rupture
    Chem. Sci. 2017, 8, 5567.
  192. T. Stauch and A. Dreuw
    Quantum Chemical Strain Analysis for Mechanochemical Processes
    Acc. Chem. Res. 2017, 50, 1047.
  193. Y. Kozhemyakin, A. Kretzschmar, M. Krämer, F. Rominger, A. Dreuw and U. H. F. Bunz
    Synthesis and Properties of Functional Twisted Tolanes
    Chem. Eur. J. 2017, 23, 9908.
  194. 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.
  195. 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.
  196. 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.
  197. 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.
  198. 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.
  199. 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.
  200. 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.
  201. 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.
  202. 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.
  203. K. Fletcher, U. H. F. Bunz and A. Dreuw
    Fluorescence Quenching of Benzaldehyde in Water by Hydrogen Atom Abstraction
    ChemPhysChem 2016, 17, 2650.
  204. 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.
  205. 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.
  206. 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.
  207. 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.
  208. 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.
  209. 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.
  210. 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.
  211. 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.
  212. T. Stauch and A. Dreuw
    Advances in Quantum Mechanochemistry: Electronic Structure Methods and Force Analysis
    Chem. Rev. 2016, 116, 14137.
  213. T. Stauch and A. Dreuw
    Knots choke off polymers upon stretching
    Angew. Chem. Int. Ed. 2016, 55, 811.
  214. T. Stauch and A. Dreuw
    Predicting the Efficiency of Photoswitches Using Force Analysis
    J. Phys. Chem. Lett. 2016, 7, 1298.
  215. 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.
  216. T. Stauch and A. Dreuw
    Stiff-stilbene photoswitch ruptures bonds not by pulling but by local heating
    Phys. Chem. Chem. Phys. 2016, 18, 15848.
  217. T. Stauch, B. Günther and A. Dreuw
    Can Strained Hydrocarbons Be "Forced" To Be Stable?
    J. Phys. Chem. A 2016, 120, 7198.
  218. T. Stauch, M. T. Hoffmann and A. Deruw
    Spectroscopic Monitoring of Mechanical Forces During Protein Folding Using Molecular Force Probes
    ChemPhysChem 2016, 17, 1486.
  219. 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.
  220. 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.
  221. 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.
  222. 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.
  223. 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.
  224. 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.
  225. 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. Comput. Chem. 2015, 36, 1609.
  226. 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.
  227. 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.
  228. 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.
  229. 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.
  230. M. Schneider, D. Yu. Soshnikov, D. M. P. Holland, I. Powis, E. Antonsson, M. Patanen, C. Nicolas, C. Miron, M. Wormit, A. Dreuw, A. B. Trofimov
    A fresh look at the photoelectron spectrum of bromobenzene: A third-order non-Dyson electron propagator study
    J. Chem. Phys. 2015, 143, 144103.
  231. 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.
  232. 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.
  233. 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.
  234. 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.
  235. 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.
  236. 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.
  237. 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.
  238. T. Stauch and A. Dreuw
    On the use of different coordinate systems in mechanochemical force analyses
    J. Chem. Phys. 2015, 143, 074118.
  239. 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.
  240. 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.
  241. 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.
  242. 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.
  243. 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.
  244. 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.
  245. 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.
  246. 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.
  247. 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. Comput. Chem. 2014, 35, 1900.
  248. 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.
  249. 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.
  250. 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.
  251. 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.
  252. 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.
  253. S. Faraji and A. Dreuw
    Physicochemical mechanism of the light-driven DNA repair by (6-4) photolyases
    Annu. Rev. Phys. Chem. 2014, 64, 275.
  254. 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.
  255. 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.
  256. 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.
  257. T. Stauch and A. Dreuw
    Force-Spectrum Relations for Molecular Optical Force Probes
    Angew. Chem. Int. Ed. 2014, 53, 2759.
  258. A. Dreuw and S. Faraji
    A quantum chemical perspective on (6-4) photolesion repair by photolyases
    Phys. Chem. Chem. Phys. 2013, 15, 19957.
  259. 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.
  260. 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. Comput. Chem. 2013, 34, 2293.
  261. 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.
  262. 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.
  263. 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.
  264. 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.
  265. 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.
  266. 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.
  267. 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.
  268. 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.
  269. 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.
  270. 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.
  271. 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. Comput. Chem. 2012, 33, 1797.
  272. 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.
  273. 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.
  274. 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.
  275. S. Faraji and A. Dreuw
    Proton-transfer steered mechanism of photolesion repair by (6-4)-photolyases
    J. Phys. Chem. Lett. 2012, 3, 227.
  276. 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.
  277. 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.
  278. 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
    ChemPhysChem 2011, 12, 2077.
  279. 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.
  280. 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
    Vib. Spectrosc. 2011, 56, 13.
  281. 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.
  282. 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
    ChemPhysChem 2011, 12, 3180.
  283. 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. Comput. Chem. 2011, 32, 1971.
  284. 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, pp. 29–47.
  285. 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.
  286. 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.
  287. 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.
  288. 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.
  289. 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.
  290. 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.
  291. 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
    Theor. Chem. Acc. 2010, 125, 419.
  292. P. H. P. Harbach and A. Dreuw
    A fresh look at excitonically coupled dimers from a Jahn-Teller perspective
    Chem. Phys. 2010, 377, 78.
  293. 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.
  294. S. Amarie, U. Förster, N. Gildenhoff, A. Dreuw and J. Wachtveitl
    Excited state dynamics of the astaxanthin radical cation
    Chem. Phys. 2010, 373, 8.
  295. 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.
  296. 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.
  297. A. I. Kuleff and A. Dreuw
    Theoretical description of charge migration with a single Slater-determinant and beyond
    J. Chem. Phys. 2009, 130, 034102.
  298. 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.
  299. 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.
  300. J. Plötner and A. Dreuw
    Molecular Mechanism of the Z/E photo-isomerization of hemithioindigo hemistilbene
    J. Phys. Chem. A 2009, 113, 11882.
  301. 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.
  302. 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.
  303. 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.
  304. 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.
  305. 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.
  306. 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 and R. Schoenlein (Eds.), Springer, Berlin/Heidelberg/New York, 2009, 553.
  307. 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.
  308. 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.
  309. 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.
  310. 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.
  311. J. Plötner and A. Dreuw
    Pigment Yellow 101: a showcase for photo-initiated processes in medium-sized molecules
    Chem. Phys. 2008, 347, 472.
  312. A. Dreuw
    Zeitabhängige Dichtefunktionaltheorie
    Nachrichten aus der Chemie 2007, 55, 313.
  313. J. Schirmer and A. Dreuw
    Critique of the foundations of time-dependent density-functional theory
    Phys. Rev. A 2007, 75, 022513.
  314. 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.
  315. 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.
  316. 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.
  317. 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", P. Corkum, D. Jonas, R. J. D. Miller and A. M. Weiner (Eds.), Springer Berlin/Heidelberg/New York, 2007, 501.
  318. A. Dreuw
    Chlorophyll fluorescence quenching in light harvesting complexes
    J. Porphyrins Phthalocyanines 2006, 10, 203.
  319. A. Dreuw
    Electronic and Structural Properties of Ben-1On2- (n = 3-6), MgBe2O42- and CuBe2O42-
    Chem. Phys. Lett. 2006, 419, 385.
  320. 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.
  321. A. Dreuw
    Quantum Chemical Methods for the Investigation of Photo-Initiated Processes in Biological Systems: Theory and Applications
    ChemPhysChem 2006, 7, 2259.
  322. 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.
  323. 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.
  324. 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.
  325. 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.
  326. Y. Shao, L. F. Fusti, A. Dreuw et al.
    Advances in Methods and Algorithms in a modern Quantum Chemistry Program Package
    Phys. Chem. Chem. Phys. 2006, 8, 3172.
  327. 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.
  328. 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.
  329. 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.
  330. 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.
  331. 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.
  332. 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.
  333. 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.
  334. A. Dreuw, G. R. Fleming and M. Head-Gordon
    Chlorophyll fluorescence quenching by xanthophylls
    Phys. Chem. Chem. Phys. 2003, 5, 3247.
  335. 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.
  336. 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.
  337. A. Dreuw and L. S. Cederbaum
    Free Stable and Long-Lived Multiply Charged Anions
    in "Theoretical Prospect of Negative Ions", J. Kalcher (Ed.), Research Signpost, Kerale, India, 2002.
  338. A. Dreuw and L. S. Cederbaum
    Multiply charged anions in the gas phase
    Chem. Rev. 2002, 102, 181.
  339. 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.
  340. A. Dreuw, N. Zint and L. S. Cederbaum
    Dianionic Tetraborates do exist as stable entities
    J. Am. Chem. Soc. 2002, 124, 10903.
  341. A. Dreuw, T. Sommerfeld and L. S. Cederbaum
    Short- and long-lived electronic states of BF-
    J. Chem. Phys. 2002, 116, 6039.
  342. 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.
  343. 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.
  344. 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.
  345. S. Feuerbacher, A. Dreuw and L. S. Cederbaum
    On cyclic carbon cluster dianions and their aromaticity
    J. Am. Chem. Soc. 2002, 124, 3163.
  346. 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.
  347. A. Dreuw and L. S. Cederbaum
    Nature of the repulsive Coulomb barrier in multiply charged negative ions
    Phys. Rev A 2001, 63, 049904(E).
  348. 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.
  349. 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.
  350. A. Dreuw and L. S. Cederbaum
    Anions made of cations and dianions: [CsC9]- and [CsC7]-
    J. Chem. Phys. 1999, 111, 1467.
  351. 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.
  352. A. Dreuw and L. S. Cederbaum
    Long-lived high-spin states of small anions: 6Π state of CO-
    Phys. Rev. A 1999, 59, 2702.
  353. A. Dreuw and L. S. Cederbaum
    Long-lived sextet states of N2-
    Int. J. Mass Spec. 1999, 188, 199.
  354. A. Dreuw, T. Sommerfeld and L. S. Cederbaum
    Mixed silicon-carbon dianions and their stability in the gas phase
    J. Chem. Phys. 1998, 109, 2727.
  355. A. Dreuw, T. Sommerfeld and L. S. Cederbaum
    Possible long-lived quartet resonance states of CO-
    Theor. Chem. Acc. 1998, 100, 60.
  356. A. Dreuw, T. Sommerfeld and L. S. Cederbaum
    Stable free dianionic silicon-carbon clusters
    Angew. Chem. Int. Ed. 1997, 36, 1889.
  357. F. Jester, T. Kaczun, S. Maier, P. Meiners, S. Weigold, F. Rominger, A. Dreuw, J. Freudenberg and U. H. Bunz
    Diels-Alder Reactivity of Triisopropylsilyl Ethynyl Substituted Acenes
    Chem. Eur. J., n/a, e202403522.