Institute of Physical Chemistry - Theoretical Chemistry Group

Cover pictures

Research papers

Submitted

  1. 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. (submitted)

Published
 

  1. S. Höfener
    The KOALA program: wave-function frozen-density embedding
    Int. J. Quantum Chem. (in press)
    DOI: dx.doi.org/10.1002/qua.26351
     
  2. 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).
    DOI: dx.doi.org/10.1021/acs.jpca.0c04852
     
  3. 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)
    DOI: dx.doi.org/10.1063/5.0002851
     
  4. 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)
    DOI: dx.doi.org/10.1021/acs.orglett.0c00478
     
  5. 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
    DOI: dx.doi.org/10.1039/C9CP05753F
     
  6. N. Schieschke, T. Bodenstein, S. Höfener (2019)
    Frozen-density embedding employing configuration interaction as a subsystem method
    Mol. Phys. (2019)
    DOI: dx.doi.org/10.1080/00268976.2019.1665726
     
  7. 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).
    DOI: dx.doi.org/10.1002/chem.201903413
     
  8. 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
    DOI: dx.doi.org/10.1063/1.5094434
     
  9. 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)
    DOI: dx.doi.org/10.1021/acs.jpca.9b02474
     
  10. 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: dx.doi.org/ 10.1063/1.5093606
     
  11. 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).
    DOI: dx.doi.org/10.1021/acs.jpca.8b12296
     
  12. 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)
    DOI: dx.doi.org/10.1021/acs.jctc.8b00369
     
  13. J. Heuser, S. Höfener
    Communication: Biological applications of coupled-cluster frozen-density embedding
    J. Chem. Phys. 148, 141101 (2018); Front cover
    DOI: dx.doi.org/ 10.1063/1.5026651
     
  14. 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)
    DOI: dx.doi.org/10.1080/00268976.2017.1406163
     
  15. 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)
    DOI: dx.doi.org/10.1002/jcc.24885
     
  16. S. Höfener, W. Klopper
    Natural transition orbitals for the calculation of correlation and excitation energies
    Chem. Phys. Lett. 679, 52-59 (2017)
    DOI: dx.doi.org/10.1016/j.cplett.2017.04.083
     
  17. 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).
    DOI: dx.doi.org/10.1002/jcc.24813
     
  18. 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)
    DOI: dx.doi.org/10.1002/cphc.201600712
     
  19. 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)
    DOI: dx.doi.org/10.1039/c5cp07540h
     
  20. J. Heuser, S. Höfener
    Wave-function frozen-density embedding: Analytical nuclear ground-state gradients,
    J. Comput. Chem. 37, 1092 (2016)
    DOI: dx.doi.org/10.1002/jcc.24301
     
  21. S. Höfener, L. Visscher
    Wave-function frozen-density embedding: Coupled excitations,
    J. Chem. Theory Comput. 12, 549 (2016); Editors' Choice
    DOI: dx.doi.org/10.1021/acs.jctc.5b00821
     
  22. 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)
    DOI: dx.doi.org/10.1021/acs.jctc.5b00845
     
  23. J. Kottmann, S. Höfener, F. A. Bischoff
    Numerically accurate linear response-properties in the configuration-interaction singles (CIS) approximation
    Phys. Chem. Chem. Phys. (2015)
    DOI: dx.doi.org/10.1039/C5CP00345H
     
  24. 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)
    DOI: dx.doi.org/10.1002/jcc.23863
     
  25. S. Höfener
    Coupled-cluster frozen-density embedding using resolution of the identity methods,
    J. Comput. Chem. 35, 1716 (2014)
    DOI: dx.doi.org/10.1002/jcc.23679
     
  26. 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)
    DOI: dx.doi.org/10.1063/1.4820488
     
  27. 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)
    DOI: dx.doi.org/10.1039/C3CP44267E
     
  28. S. Höfener, L. Visscher,
    Calculation of electronic excitations using wave-function in wave-function frozen-density embedding,
    J. Chem. Phys. 137, 204120 (2012)
    DOI: dx.doi.org/10.1063/1.4767981
     
  29. 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)
    DOI: dx.doi.org/10.1063/1.3675845
     
  30. 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)
    DOI: dx.doi.org/10.1002/cphc.201200552
     
  31. 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)
    DOI: dx.doi.org/10.1016/j.chemphys.2011.10.035
     
  32. 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)
    DOI: dx.doi.org/10.1039/C0CP01493A
     
  33. 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)
    DOI: dx.doi.org/10.1002/jcc.21825
     
  34. S. Höfener, W. Klopper,
    Analytical nuclear gradients of the explicitly correlated Møller-Plesset second-order energy,
    Mol. Phys. 108, 1783-1796 (2010); Front cover
    DOI: dx.doi.org/10.1080/00268976.2010.490795
     
  35. 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)
    DOI: dx.doi.org/10.1524/zpch.2010.6132
     
  36. S. Höfener, D. P. Tew, W. Klopper, T. Helgaker,
    The geminal basis in explicitly-correlated wave functions
    Chem. Phys. 356, 59-62 (2009)
    DOI: dx.doi.org/0.1016/j.chemphys.2008.10.022
     
  37. 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)
    DOI: dx.doi.org/10.1021/jp902194h
     
  38. 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)
    DOI: dx.doi.org/10.1021/ct900137r
     
  39. 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)
    DOI: dx.doi.org/10.1039/B718494H
     
  40. 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)
    DOI: dx.doi.org/10.1007/s00214-008-0441-8
     
  41. 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)
    DOI: dx.doi.org/10.1039/B803575J
     
  42. 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)
    DOI: dx.doi.org/10.1007/s00214-007-0250-5