Humboldt-Universität zu Berlin - Faculty of Mathematics and Natural Sciences - Theoretical Chemistry

Publikationen

 

  1. J. B. Stückrath, F. A. Bischoff, "Reduction of Hartree-Fock Wavefunctions to Kohn-Sham Effective Potentials Using Multiresolution Analysis", J. Chem. Theor. Comp. (2021), doi:10.1021/acs.jctc.0c01103

  2. F. Müller, J. B. Stückrath, F. A. Bischoff, L. Gagliardi, J. Sauer, S. Debnath, M. Jorewitz, K. R. Asmis, "Valence and Structure Isomerism of Al2FeO4+: Synergy of Spectroscopy and Quantum Chemistry", J. Am. Chem. Soc. (2020) doi:10.1021/jacs.0c07158

  3. F. A. Bischoff, "Structure of the H3 molecule in a strong homogeneous magnetic field as computed by the Hartree-Fock method using multiresolution analysis", Phys. Rev. A, 101, 053413 (2020)

  4. M. Reimann, F. A. Bischoff, J. Sauer, "Thermochemistry of FeOmHnz Species: Assessment of Some DFT Functionals", J. Chem. Theor. Comp., 16, 2430 (2020)

  5. S. Radunz, W. Kraus, F. A. Bischoff, F. Emmerling, H. R. Tschiche, U. Resch-Genger, "Temperature- and Structural-Dependent Optical Properties and Photophysics of BODIPY Dyes", J. Phys. Chem. A, 124, 1787 (2020)

  6. J. S. Kottmann, F. A. Bischoff, E. F. Valeev, "Direct determination of optimal pair-natural orbitals in a real-space representation: the second-order Møller-Plesset energy", J. Chem. Phys., 152, 074105 (2020)
  7. T. Janz, M. Güterbock, F. Müller, M. Quick, I. N. Ioffe, F. A. Bischoff, S. A. Kovalenko, "Evaluating the Solvent Stark Effect from Temperature-Dependent Solvatochromic Shifts of Anthracene", ChemPhysChem, 21, 610 (2020)
  8. Florian A. Bischoff, Computing Accurate Molecular Properties in Real Space Using Multiresolution Analysis, in Advances in Quantum Chemistry, 79, 3 (2019)
  9. Maristella Alessio, Florian A. Bischoff and Joachim Sauer, “Chemically accurate adsorption energies for methane and ethane monolayers on the MgO(001) surface”, Phys. Chem. Chem. Phys., 29, 2113 (2018).
  10. J. S. Kottmann, F. A. Bischoff, “Coupled-Cluster in Real Space. 2. CC2 Excited States Using Multiresolution Analysis,” J. Chem. Theory Comput., 13, 5956 (2017).
  11. J. S. Kottmann, F. A. Bischoff, “Coupled-Cluster in Real Space. 1. CC2 Ground State Energies Using Multiresolution Analysis,” J. Chem. Theory Comput., 13, 5945 (2017).
  12. F. A. Bischoff, “Analytic second nuclear derivatives of Hartree-Fock and DFT using multi-resolution analysis,” J. Chem. Phys., 146, 124126 (2017).
  13. X. Song, M. R. Fagiani, S. Gewinner, W. Schöllkopf, K. R. Asmis, F. A. Bischoff, F. Berger, and J. Sauer, “Gas-Phase Vibrational Spectroscopy of the Aluminum Oxide Anions (Al2O3)1–6AlO2−,” ChemPhysChem, 18, 868 (2017).
  14. M. R. Fagiani, X. Song, S. Debnath, S. Gewinner, W. Schöllkopf, K. R. Asmis, F. A. Bischoff, F. Müller, and J. Sauer, “Dissociative Water Adsorption by Al3O4+ in the Gas Phase,” J. Phys. Chem. Lett., 8, 1272 (2017).
  15. R. J. Harrison, G. Beylkin, F. A. Bischoff, J. A. Calvin, G. I. Fann, J. Fosso-Tande, D. Galindo, J. R. Hammond, R. Hartman-Baker, J. C. Hill, J. Jia, J. S. Kottmann, M.-J. Yvonne Ou, J. Pei, L. E. Ratcliff, M. G. Reuter, A. C. Richie-Halford, N. A. Romero, H. Sekino, W. A. Shelton, B. E. Sundahl, W. S. Thornton, E. F. Valeev, Á. Vázquez-Mayagoitia, N. Vence, T. Yanai, and Y. Yokoi, “MADNESS: A Multiresolution, Adaptive Numerical Environment for Scientific Simulation,” Siam J. Sci. Comput., 38, S123 (2016).
  16. M. Kaupp, A. Karton, and F. A. Bischoff, “[Al2O4](-), a Benchmark Gas-Phase Class II Mixed-Valence Radical Anion for the Evaluation of Quantum-Chemical Methods.,” J. Chem. Theory Comput., 12, 3796 (2016).
  17. X. Song, M. R. Fagiani, S. Gewinner, W. Schöllkopf, K. R. Asmis, F. A. Bischoff, F. Berger, and J. Sauer, “Gas phase structures and charge localization in small aluminum oxide anions: Infrared photodissociation spectroscopy and electronic structure calculations,” J. Chem. Phys., 144, 244305 (2016).
  18. J. S. Kottmann, S. Höfener, and F. A. Bischoff, “Numerically accurate linear response-properties in the configuration-interaction singles (CIS) approximation,” Phys. Chem. Chem. Phys., 17, 31453 (2015).
  19. F. A. Bischoff, “Regularizing the molecular potential in electronic structure calculations. II. Many-body methods,” J. Chem. Phys., 141, 184106 (2014).
  20. F. A. Bischoff, “Regularizing the molecular potential in electronic structure calculations. I. SCF methods,” J. Chem. Phys., 141, 184105 (2014).
  21. F. A. Bischoff and E. F. Valeev, “Computing molecular correlation energies with guaranteed precision,” J. Chem. Phys., 139, 114106 (2013).
  22. F. A. Bischoff, R. J. Harrison, and E. F. Valeev, “Computing many-body wave functions with guaranteed precision: The first- order Møller-Plesset wave function for the ground state of helium atom,” J. Chem. Phys., 137, 104103 (2012).
  23. L. Kong, F. A. Bischoff, and E. F. Valeev, “Explicitly Correlated R12/F12 Methods for Electronic Structure,” Chem. Rev., 112 pp. 75 (2012).
  24. R. A. Bachorz, F. A. Bischoff, A. Glöß, C. Hättig, S. Höfener, W. Klopper, and D. P. Tew, “The MP2-F12 method in the Turbomole program package.,” J. Comp. Chem., 32, 2492 (2011).
  25. F. A. Bischoff and E. F. Valeev, “Low-order tensor approximations for electronic wave functions: Hartree–Fock method with guaranteed precision,” J. Chem. Phys., 134, 104104 (2011).
  26. F. A. Bischoff, E. F. Valeev, W. Klopper, and C. L. Janssen, “Scalar relativistic explicitly correlated R12 methods.,” J. Chem. Phys., 132, 214104 (2010).
  27. F. A. Bischoff and W. Klopper, “Second-order electron-correlation and self-consistent spin-orbit treatment of heavy molecules at the basis-set limit.,” J. Chem. Phys., 132, 094108 (2010).
  28. F. A. Bischoff, S. Wolfsegger, D. P. Tew, and W. Klopper, “Assessment of basis sets for F12 explicitly-correlated molecular electronic-structure methods,” Mol. Phys., 107 (2009).
  29. W. Klopper, B. Ruscic, D. P. Tew, F. A. Bischoff, and S. Wolfsegger, “Atomization energies from coupled-cluster calculations augmented with explicitly-correlated perturbation theory,” Chem. Phys., 356, 14, (2009).
  30. S. Höfener, F. A. Bischoff, A. Glöß, and W. Klopper, “Slater-type geminals in explicitly-correlated perturbation theory: application to n-alkanols and analysis of errors and basis-set requirements.,” Phys. Chem. Chem. Phys., 10, 3390 (2008).
  31. F. A. Bischoff, S. Höfener, A. Glöß, and W. Klopper, “Explicitly correlated second-order perturbation theory calculations on molecules containing heavy main-group elements,” Theor. Chem. Acc., 121, 11 (2008).
  32. R. A. Bachorz, F. A. Bischoff, S. Höfener, W. Klopper, P. Ottiger, R. Leist, J. A. Frey, and S. Leutwyler, “Scope and limitations of the SCS-MP2 method for stacking and hydrogen bonding interactions.,” Phys. Chem. Chem. Phys., 10, 2758, (2008).
  33. F. A. Bischoff, O. Hübner, W. Klopper, L. Schnelzer, B. Pilawa, M. Horvatic, and C. Berthier, “Density-functional calculation of the quadrupole splitting in the Na-23 NMR spectrum of the ferric wheel Na@Fe-6(tea)(6)(+) stop for various broken-symmetry states of the Heisenberg spin model,” Eur Phys J B, 55, 229 (2007).
  34. H.-J. Himmel, O. Hübner, F. A. Bischoff, W. Klopper, and L. Manceron, “Reactivity of titanium dimer and molecular nitrogen in rare gase matrices, vibrational and electronic spectra and structure of Ti2N2.” Phys. Chem. Chem. Phys., 8, 2000 (2006).