Cover pictures

Research papers


  1. M. Sokolov, D. S. Hoffmann, P. M. Dohmen, M. Krämer, S. Höfener, U. Kleinekathöfer, M. Elstner
    Machine learning facilitates the direct simulation of excitation propagation in the Fenna-Matthews-Olson complex within a non-adiabatic molecular dynamics framework
    Chem. Sci., submitted (2024)


  1. N. Herrmann, N. von Coelln, R. Teichgreber, S. Höfener, C. Huck, F. Ghalami, S. Settele, M. Hertzog, M. Elstner, P. Tegeder, E. Herzig, J. Zaumseil
    Optical and electronic properties of different thin-film polymorphs of PDIF-CN2 controlled by zone-casting conditions
    J. Mater. Chem. C 11, 10185 (2023).
  2. M. Wachter-Lehn, K. Fink, S. Höfener,
    Wavefunction frozen-density embedding with one-dimensional periodicity: electronic polarization effects from local perturbations
    J. Chem. Phys. 157, 134109 (2022).
  3. R. Treß, J. Liu, C. Hättig, S. Höfener
    Pushing the limits: efficient wavefunction methods for excited states in complex systems using frozen-density embedding  
    J. Chem. Phys. 157, 204101 (2022).
  4. S. Inanlou, R. Cortés-Mejía, A. D. Özdemir, S. Höfener, W. Klopper, W. Wenzel, W. Xie, M. Elstner
    Understanding excited state properties of host materials in OLEDs: simulation of absorption spectrum of amorphous 4,4-bis(carbazol-9-yl)-2,2-biphenyl (CBP)
    Phys. Chem. Chem. Phys. 24, 4576 (2022).
  5. R. S. Treß, C. Hättig, S. Höfener
    Employing pseudo potentials to tackle excited state electron spill out in frozen density embedding calculations
    J. Chem. Theory Comput. 2022, 18, 1737 (2022).
  6. N. Schieschke, B. Bold, P. Dohmen, D. Wehl, M. Hoffmann, A. Dreuw, M. Elstner, S. Höfener
    Geometry dependence of excitonic couplings and the consequences for configuration-space sampling
    J. Comput. Chem. 42, 1402 (2021).
  7. M. Sokolov, B. M. Bold, J. J. Kranz, S. Höfener, T. A. Niehaus, M. Elstner
    Analytical TD-LC-DFTB gradients in DFTB+: Implementation and benchmark for excited-state geometries and transition energies
    J. Chem. Theory Comput. 17, 2266 (2021).
  8. K. Fink, S. Höfener
    Combining wavefunction frozen-density embedding with one-dimensional periodicity
    J. Chem. Phys. 154, 104114 (2021).
  9. N. Schieschke, T. Bodenstein, S. Höfener
    A Fock-operator complete active space self-consistent field (CAS-SCF) method combined with frozen-density embedding
    J. Chem. Phys. 154,  084120 (2021).
  10. R. Cortés-Mejía, S. Höfener, and W. Klopper,
    Effects of rotational conformation on electronic properties of 4,4′-bis(carbazol-9-yl)biphenyl (CBP): the single-molecule picture and beyond,
    Mol. Phys. 119, e1876936 (2021)
  11. S. Höfener
    The KOALA program: wave-function frozen-density embedding
    Int J Quantum Chem. 121, e26351 (2021).
  12. N. Wollscheid, B. Günther, V. J. Rao, F. J. Berger, J. L. Pérez Lustres, M. Motzkus, J. Zaumseil, L. H. Gade, S. Höfener, T. Buckup
    Ultrafast Singlet-Fission and Intersystem Crossing in Halogenated Tetraazaperopyrenes
    J. Phys. Chem. A 124, 39, 7857–7868 (2020).
  13. J. Liu, C. Hättig, S. Höfener
    Analytical nuclear gradients for electron-attached and electron-detached states for the second-order algebraic diagrammatic construction scheme combined with frozen-density embedding
    J. Chem. Phys. 152, 174109 (2020)
  14. B. A. R. Günther, S. Höfener, R. Eichelmann, U. Zschieschang, H. Wadepohl, H. Klauk, L. H. Gade
    Perhalogenated Tetraazaperopyrenes and their corresponding Mono- and Dianions
    Org. Lett. 22, 2298-2302 (2020)
  15. B. M. Bold, M. Sokolov, S. Maity, M. Wanko, P. M. Dohmen, J. J. Kranz, U. Kleinekathöfer, S. Höfener, M. Elstner
    Benchmark and performance of long-range corrected time-dependent density functional tight binding (LC-TD-DFTB) on rhodopsins and light-harvesting complexes
    Phys. Chem. Chem. Phys. 22, 10500-10518 (2020); 2020 PCCP HOT Articles
  16. N. Schieschke, T. Bodenstein, S. Höfener
    Frozen-density embedding employing configuration interaction as a subsystem method
    Mol. Phys. 12, e1665726 (2020).
  17. B. A. R. Günther, S. Höfener, U. Zschieschang, H. Wadepohl, H. Klauk, L. H. Gade
    Twisting the TAPPs: Bay-Substituted Non-planar Tetraazapero-pyrenes and their Reduced Anions
    Chem. Eur. J. 25, 14669 (2019).
  18. S. Höfener, N. Schieschke, W. Klopper, A. Köhn
    The extended explicitly-correlated second-order approximate coupled cluster singles-and-doubles ansatz suitable for response theory
    J. Chem. Phys. 150, 184110 (2019);  2019 Editors’ Choice Collection
  19. F. Wolff, S. Höfener, M. Elstner, T. Wesolowski
    The Origin of the Solvatochromism in Organic Fluorophores With Flexible Side Chains: A Case Study of Flugi-2
    J. Phys. Chem. A 123214581-4587 (2019)
  20. M. Hodecker, D. R. Rehn, A. Dreuw, S. Höfener
    Similarities and differences of the Lagrange formalism and the intermediate state representation in the treatment of molecular properties
    J. Chem. Phys. 150, 164125 (2019)
    DOI: 10.1063/1.5093606
  21. S. Höfener, B. A. R. Günther, M. E. Harding, L. H. Gade
    Understanding UV–Vis Spectra of Halogenated Tetraazaperopyrenes (TAPPs): A Computational Study
    J. Phys. Chem. A 123, 3160 (2019).
  22. J. Heuser, S. Höfener
    Analytical Nuclear Excited-State Gradients for the Second-Order Approximate Coupled-Cluster Singles and Doubles (CC2) Method Employing Uncoupled Frozen-Density Embedding
    J. Chem. Theory Comput. 14, 4616 (2018)
  23. J. Heuser, S. Höfener
    Communication: Biological applications of coupled-cluster frozen-density embedding
    J. Chem. Phys. 148, 141101 (2018); Front cover
    DOI: 10.1063/1.5026651
  24. M. Trumm, C. Adam, C. Koke, M. Maiwald, S. Höfener, A. Skerencak-Frech, P. J. Panak, B. Schimmelpfennig
    The influence of polarity in binary solvent mixtures on the conformation of Bis-Triazinyl-Pyridine in solution
    Mol. Phys. 116, 507 (2018)
  25. J. Heuser, S. Höfener
    Analytical nuclear excited-state gradients for the Tamm-Dancoff approximation employing uncoupled frozen-density embedding
    J. Comput. Chem. 38, 2316 (2017)
  26. S. Höfener, W. Klopper
    Natural transition orbitals for the calculation of correlation and excitation energies
    Chem. Phys. Lett. 679, 52-59 (2017)
  27. N. Schieschke, R. Di Remigio, L. Frediani, J. Heuser, S. Höfener
    Combining (wave-function) frozen-density embedding with the conductor-like screening model using Lagrangian techniques for response properties
    J. Comput. Chem. 38, 1693–1703 (2017).
  28. W. Feuerstein, S. Höfener, W. Klopper, I. Lamparth, N. Moszner, C. Barner-Kowollik, and A.-N. Unterreiner,
    Photophysical properties of benzoylgermane and para-substituted derivatives: Substituent effects on electronic transitions
    ChemPhysChem 17, 3460 (2016)
  29. S. Höfener, M. Trumm, C. Koke, J. Heuser, U. Ekström, A. Skerencak-Frech, B. Schimmelpfennig, P. J. Panak
    Computing UV/vis spectra using a combined molecular dynamics and quantum chemistry approach: bis-triazin-pyridine (BTP) ligands studied in solution
    Phys. Chem. Chem. Phys. 18, 7728 (2016)
  30. J. Heuser, S. Höfener
    Wave-function frozen-density embedding: Analytical nuclear ground-state gradients,
    J. Comput. Chem. 37, 1092 (2016)
  31. S. Höfener, L. Visscher
    Wave-function frozen-density embedding: Coupled excitations,
    J. Chem. Theory Comput. 12, 549 (2016); Editors' Choice
  32. D. T. Crawford, A. Kumar, K. P. Hannon, S. Höfener, L. Visscher
    Frozen-density embedding Potentials and Chiroptical Properties,
    J. Chem. Theory Comput.,, 11 (11), 5305 (2015)
  33. J. Kottmann, S. Höfener, F. A. Bischoff
    Numerically accurate linear response-properties in the configuration-interaction singles (CIS) approximation
    Phys. Chem. Chem. Phys. (2015)
  34. N. Middendorf, K. Krause, S. Höfener
    Solvatochromic shifts of Br2 and I2 in water cages of type 512, 51262, 51263, and 51264
    J. Comput. Chem. 36, 853 (2015)
  35. S. Höfener
    Coupled-cluster frozen-density embedding using resolution of the identity methods,
    J. Comput. Chem. 35, 1716 (2014)
  36. S. Höfener, A. S. P. Gomes, L. Visscher
    Solvatochromic shifts from coupled-cluster theory embedded in density functional theory,
    J. Chem. Phys. 139, 104106 (2013)
  37. S. Höfener, P. C. Kooijman, J. Groen, F. Ariese, L. Visscher,
    Fluorescence behavior of (selected) flavonols: a combined experimental and computational study,
    Phys. Chem. Chem. Phys. 15, 12572 (2013)
  38. S. Höfener, L. Visscher,
    Calculation of electronic excitations using wave-function in wave-function frozen-density embedding,
    J. Chem. Phys. 137, 204120 (2012)
  39. S. Höfener, A. S. P. Gomes, L. Visscher,
    Molecular properties via a subsystem density functional theory formulation: A common framework for electronic embedding,
    J. Chem. Phys. 136, 044104 (2012)
  40. S. Höfener, R. Ahlrichs, S. Knecht, L. Visscher,
    Relativistic and non-relativistic electronic molecular structure calculations for dimers of 4p-,5p-, and 6p-block elements,
    ChemPhysChem 13, 3952 (2012)
  41. N. Middendorf, S. Höfener, W. Klopper, T. Helgaker
    Calculation of the two-electron Darwin term using explicitly correlated wave functions,
    Chem. Phys. 401, 146 (2012)
  42. A. D. Boese, G. Jansen, M. Torheyden, S. Höfener, W. Klopper
    Effects  of  counterpoise  correction  and  basis  set  extrapolation  on  the  MP2  geometries of hydrogen bonded dimers of second row element hydrides,
    Phys. Chem. Chem. Phys. 13, 1230-1238 (2011)
  43. R. Bachorz, F. A. Bischoff, A. Glöß, C. Hättig, S. Höfener, W. Klopper, D. P. Tew
    The MP2-F12 method in the Turbomole program package,
    Comput. Chem. 32, 2492-2513 (2011)
  44. S. Höfener, W. Klopper,
    Analytical nuclear gradients of the explicitly correlated Møller-Plesset second-order energy,
    Mol. Phys. 108, 1783-1796 (2010); Front cover
  45. S. Höfener, C. Hättig, W. Klopper,
    Analytic  calculation  of  first-order  molecular  properties  at  the  explicitly-correlated  second-order Møller-Plesset level,
    Z. Phys. Chem. 224, 695-708 (2010)
  46. S. Höfener, D. P. Tew, W. Klopper, T. Helgaker,
    The geminal basis in explicitly-correlated wave functions
    Chem. Phys. 356, 59-62 (2009)
  47. J. J. Lee, S. Höfener, W. Klopper, T. N. Wassermann, M. A. Suhm,
    Origin  of  the  argon  nanocoating  shift  in  the  OH  stretching  fundamental  of  n-propanol:  A combined experimental and quantum chemical study
    J. Phys. Chem. C 113, 10929-10938 (2009)
  48. T. Jung, R. Beckhaus, T. Kluner, S. Höfener, W. Klopper,
    The unexpected trimerization of pyrazine in the coordination sphere of low-valent titanocene fragments
    J. Chem. Theory Comp. 5, 2044-2049 (2009)
  49. R. Bachorz, F. A. Bischoff, S. Höfener, W. Klopper, P. Ottiger, C. Pfaffen, H.-M. Frey, S. Leutwyler
    Scope and Limitations of the SCS-MP2 Method for Stacking Interactions
    Phys. Chem. Chem. Phys. 10, 2758-2766 (2008)
  50. F. A. Bischoff, S. Höfener, A. Glöß, W. Klopper,
    Explicitly-correlated second-order perturbation theory calculations on molecules containing heavy main-group elements
    Theor. Chem. Acc. 121, 11-19 (2008)
  51. S. Höfener, F. A. Bischoff, A. Glöß, W. Klopper,
    Slater-type geminals in explicitly-correlated second-order perturbation theory: Application to n-alkanols and analysis of error and basis-set requirements
    Phys. Chem. Chem. Phys. 10, 3390-3399 (2008)
  52. A. Hellweg, C. Hättig, S. Höfener, W. Klopper,
    Optimized accurate auxiliary basis sets for RI-MP2 and RI-CC2 calculations for the atoms Rb to Rn
    Theor. Chem. Acc. 117, 587-597 (2007)